Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/34122/Gau-23118.inp -scrdir=/home/scan-user-1/run/34122/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 23119. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 12-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4885896.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=120,38=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; --------------- ChairFragOptRed --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 1 B4 3 A3 4 D2 0 H 5 B5 1 A4 3 D3 0 H 5 B6 1 A5 3 D4 0 H 3 B7 1 A6 5 D5 0 H 3 B8 1 A7 5 D6 0 C 3 B9 1 A8 5 D7 0 H 10 B10 3 A9 1 D8 0 C 10 B11 3 A10 1 D9 0 H 12 B12 10 A11 3 D10 0 C 12 B13 10 A12 3 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.0756 B2 1.38856 B3 1.07393 B4 1.3886 B5 1.07219 B6 1.07428 B7 1.07255 B8 2.74476 B9 2.1855 B10 1.07428 B11 1.3886 B12 1.0756 B13 1.38856 B14 1.07393 B15 1.07255 A1 117.85497 A2 121.10154 A3 124.28608 A4 121.41185 A5 121.10941 A6 121.41709 A7 127.70513 A8 106.23697 A9 71.74539 A10 88.29581 A11 117.85895 A12 124.28608 A13 121.10154 A14 121.41709 D1 -180. D2 0. D3 -180. D4 0. D5 180. D6 77.84388 D7 76.05211 D8 62.75614 D9 -60.89319 D10 -112.58002 D11 67.41998 D12 0. D13 180. The following ModRedundant input section has been read: B 5 14 2.2000 F B 3 10 2.2000 F Iteration 1 RMS(Cart)= 0.01102492 RMS(Int)= 0.02052553 Iteration 2 RMS(Cart)= 0.00480278 RMS(Int)= 0.01975246 Iteration 3 RMS(Cart)= 0.00008430 RMS(Int)= 0.01975223 Iteration 4 RMS(Cart)= 0.00000368 RMS(Int)= 0.01975223 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.01975223 Iteration 1 RMS(Cart)= 0.00852435 RMS(Int)= 0.01076260 Iteration 2 RMS(Cart)= 0.00462144 RMS(Int)= 0.01201074 Iteration 3 RMS(Cart)= 0.00251552 RMS(Int)= 0.01356526 Iteration 4 RMS(Cart)= 0.00137732 RMS(Int)= 0.01459902 Iteration 5 RMS(Cart)= 0.00075922 RMS(Int)= 0.01521156 Iteration 6 RMS(Cart)= 0.00042139 RMS(Int)= 0.01556187 Iteration 7 RMS(Cart)= 0.00023542 RMS(Int)= 0.01575963 Iteration 8 RMS(Cart)= 0.00013232 RMS(Int)= 0.01587078 Iteration 9 RMS(Cart)= 0.00007476 RMS(Int)= 0.01593318 Iteration 10 RMS(Cart)= 0.00004243 RMS(Int)= 0.01596824 Iteration 11 RMS(Cart)= 0.00002417 RMS(Int)= 0.01598797 Iteration 12 RMS(Cart)= 0.00001382 RMS(Int)= 0.01599910 Iteration 13 RMS(Cart)= 0.00000792 RMS(Int)= 0.01600538 Iteration 14 RMS(Cart)= 0.00000454 RMS(Int)= 0.01600894 Iteration 15 RMS(Cart)= 0.00000261 RMS(Int)= 0.01601095 Iteration 16 RMS(Cart)= 0.00000150 RMS(Int)= 0.01601210 Iteration 17 RMS(Cart)= 0.00000087 RMS(Int)= 0.01601275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4014 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3773 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1793 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0836 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.0726 calculate D2E/DX2 analytically ! ! R7 R(3,10) 2.2 frozen, calculate D2E/DX2 analyt! ! R8 R(3,11) 2.1148 calculate D2E/DX2 analytically ! ! R9 R(4,10) 2.0759 calculate D2E/DX2 analytically ! ! R10 R(4,12) 2.1493 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.1044 calculate D2E/DX2 analytically ! ! R13 R(5,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R14 R(5,15) 1.8704 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.8774 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0777 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.3888 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.3758 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.106 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0726 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.0785 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.3118 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 106.041 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 125.6081 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 105.7251 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 121.7822 calculate D2E/DX2 analytically ! ! A7 A(1,3,8) 120.8069 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 107.9958 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 93.1232 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 117.4099 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 97.8922 calculate D2E/DX2 analytically ! ! A12 A(8,3,10) 92.5222 calculate D2E/DX2 analytically ! ! A13 A(8,3,11) 79.0518 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 101.0991 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 122.5486 calculate D2E/DX2 analytically ! ! A16 A(1,5,7) 119.3476 calculate D2E/DX2 analytically ! ! A17 A(1,5,14) 92.3526 calculate D2E/DX2 analytically ! ! A18 A(6,5,7) 117.9315 calculate D2E/DX2 analytically ! ! A19 A(6,5,14) 113.7505 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 95.2277 calculate D2E/DX2 analytically ! ! A21 A(7,5,15) 87.9168 calculate D2E/DX2 analytically ! ! A22 A(3,10,9) 109.6823 calculate D2E/DX2 analytically ! ! A23 A(3,10,12) 89.2629 calculate D2E/DX2 analytically ! ! A24 A(4,10,9) 96.3574 calculate D2E/DX2 analytically ! ! A25 A(4,10,11) 100.3637 calculate D2E/DX2 analytically ! ! A26 A(9,10,11) 117.8353 calculate D2E/DX2 analytically ! ! A27 A(9,10,12) 121.0334 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 121.1313 calculate D2E/DX2 analytically ! ! A29 A(4,12,13) 98.0121 calculate D2E/DX2 analytically ! ! A30 A(4,12,14) 103.9773 calculate D2E/DX2 analytically ! ! A31 A(10,12,13) 118.1523 calculate D2E/DX2 analytically ! ! A32 A(10,12,14) 123.6536 calculate D2E/DX2 analytically ! ! A33 A(13,12,14) 118.1939 calculate D2E/DX2 analytically ! ! A34 A(5,14,12) 113.6283 calculate D2E/DX2 analytically ! ! A35 A(5,14,16) 94.0135 calculate D2E/DX2 analytically ! ! A36 A(7,14,12) 106.2429 calculate D2E/DX2 analytically ! ! A37 A(7,14,15) 87.5221 calculate D2E/DX2 analytically ! ! A38 A(7,14,16) 73.2045 calculate D2E/DX2 analytically ! ! A39 A(12,14,15) 121.0636 calculate D2E/DX2 analytically ! ! A40 A(12,14,16) 121.7666 calculate D2E/DX2 analytically ! ! A41 A(15,14,16) 117.1082 calculate D2E/DX2 analytically ! ! A42 A(1,15,14) 102.1329 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -179.818 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 0.571 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,10) -103.7626 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,11) -78.5396 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,4) 0.645 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,8) -178.966 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,10) 76.7004 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,11) 101.9235 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,4) -61.4218 calculate D2E/DX2 analytically ! ! D10 D(15,1,3,8) 118.9672 calculate D2E/DX2 analytically ! ! D11 D(15,1,3,10) 14.6336 calculate D2E/DX2 analytically ! ! D12 D(15,1,3,11) 39.8566 calculate D2E/DX2 analytically ! ! D13 D(2,1,5,6) 1.6748 calculate D2E/DX2 analytically ! ! D14 D(2,1,5,7) 176.8024 calculate D2E/DX2 analytically ! ! D15 D(2,1,5,14) 121.968 calculate D2E/DX2 analytically ! ! D16 D(3,1,5,6) -178.781 calculate D2E/DX2 analytically ! ! D17 D(3,1,5,7) -3.6534 calculate D2E/DX2 analytically ! ! D18 D(3,1,5,14) -58.4877 calculate D2E/DX2 analytically ! ! D19 D(2,1,15,14) 171.3506 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,14) 45.2116 calculate D2E/DX2 analytically ! ! D21 D(1,3,4,12) 65.4681 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,12) -114.9084 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,12) -33.1935 calculate D2E/DX2 analytically ! ! D24 D(1,3,10,9) 175.6 calculate D2E/DX2 analytically ! ! D25 D(1,3,10,12) -61.5139 calculate D2E/DX2 analytically ! ! D26 D(8,3,10,9) 52.0049 calculate D2E/DX2 analytically ! ! D27 D(8,3,10,12) 174.891 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,13) 178.3012 calculate D2E/DX2 analytically ! ! D29 D(3,4,12,14) -59.9155 calculate D2E/DX2 analytically ! ! D30 D(1,5,14,12) 41.7298 calculate D2E/DX2 analytically ! ! D31 D(1,5,14,16) 169.0842 calculate D2E/DX2 analytically ! ! D32 D(6,5,14,12) 169.0574 calculate D2E/DX2 analytically ! ! D33 D(6,5,14,16) -63.5883 calculate D2E/DX2 analytically ! ! D34 D(3,10,12,13) -112.403 calculate D2E/DX2 analytically ! ! D35 D(3,10,12,14) 67.4691 calculate D2E/DX2 analytically ! ! D36 D(9,10,12,13) 0.2629 calculate D2E/DX2 analytically ! ! D37 D(9,10,12,14) -179.865 calculate D2E/DX2 analytically ! ! D38 D(11,10,12,13) -179.791 calculate D2E/DX2 analytically ! ! D39 D(11,10,12,14) 0.081 calculate D2E/DX2 analytically ! ! D40 D(4,12,14,5) 3.9816 calculate D2E/DX2 analytically ! ! D41 D(4,12,14,7) -27.1617 calculate D2E/DX2 analytically ! ! D42 D(4,12,14,15) 69.8992 calculate D2E/DX2 analytically ! ! D43 D(4,12,14,16) -107.1647 calculate D2E/DX2 analytically ! ! D44 D(10,12,14,5) -68.6489 calculate D2E/DX2 analytically ! ! D45 D(10,12,14,7) -99.7921 calculate D2E/DX2 analytically ! ! D46 D(10,12,14,15) -2.7312 calculate D2E/DX2 analytically ! ! D47 D(10,12,14,16) -179.7952 calculate D2E/DX2 analytically ! ! D48 D(13,12,14,5) 111.2231 calculate D2E/DX2 analytically ! ! D49 D(13,12,14,7) 80.0799 calculate D2E/DX2 analytically ! ! D50 D(13,12,14,15) 177.1408 calculate D2E/DX2 analytically ! ! D51 D(13,12,14,16) 0.0768 calculate D2E/DX2 analytically ! ! D52 D(7,14,15,1) 45.0319 calculate D2E/DX2 analytically ! ! D53 D(12,14,15,1) -62.4723 calculate D2E/DX2 analytically ! ! D54 D(16,14,15,1) 114.7235 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013726 -0.029623 0.017485 2 1 0 -0.010720 -0.035213 1.093064 3 6 0 1.220585 0.002807 -0.645442 4 1 0 1.287470 0.012992 -1.726902 5 6 0 -1.249491 -0.064456 -0.589770 6 1 0 -2.165853 -0.069177 -0.033110 7 1 0 -1.313349 -0.006879 -1.690860 8 1 0 2.140326 0.012286 -0.093750 9 1 0 2.508308 2.122165 -1.840712 10 6 0 1.536115 2.047040 -1.394818 11 1 0 1.472020 2.077174 -0.319402 12 6 0 0.397111 1.916301 -2.178601 13 1 0 0.516869 1.888029 -3.247141 14 6 0 -0.875192 1.818431 -1.664303 15 1 0 -1.049088 1.795108 -0.572354 16 1 0 -1.734112 1.715077 -2.298298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075597 0.000000 3 C 1.401446 2.130718 0.000000 4 H 2.176653 3.104808 1.083574 0.000000 5 C 1.377348 2.089818 2.471619 2.781231 0.000000 6 H 2.153085 2.431876 3.442106 3.847224 1.072200 7 H 2.146621 3.073740 2.741133 2.601145 1.104442 8 H 2.157330 2.457189 1.072556 1.842430 3.426775 9 H 3.800493 4.427959 2.752922 2.439674 4.524072 10 C 2.951126 3.594166 2.200003 2.075923 3.586938 11 H 2.599909 2.942066 2.114833 2.505187 3.473658 12 C 2.962803 3.831255 2.586531 2.149269 3.026397 13 H 3.823180 4.776461 3.289090 2.533913 3.740835 14 C 2.643074 3.433129 2.954124 2.817914 2.199996 15 H 2.179341 2.683635 2.892940 3.157281 1.870412 16 H 3.371433 4.187473 3.793947 3.514761 2.514093 6 7 8 9 10 6 H 0.000000 7 H 1.865149 0.000000 8 H 4.307376 3.805128 0.000000 9 H 5.469661 4.377254 2.763851 0.000000 10 C 4.476293 3.525007 2.489593 1.072205 0.000000 11 H 4.233545 3.739312 2.182043 1.841277 1.077746 12 C 3.887678 2.619578 3.318233 2.147953 1.388790 13 H 4.621434 3.059802 4.012218 2.449222 2.120199 14 C 2.808854 1.877350 3.849954 3.401683 2.437065 15 H 2.239086 2.137299 3.685088 3.790879 2.724553 16 H 2.915655 1.873808 4.771875 4.286401 3.408938 11 12 13 14 15 11 H 0.000000 12 C 2.153585 0.000000 13 H 3.085408 1.075602 0.000000 14 C 2.717556 1.375804 2.109042 0.000000 15 H 2.549417 2.164765 3.100861 1.105954 0.000000 16 H 3.785026 2.144045 2.448904 1.072555 1.858641 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 1.257281 -0.754482 -0.187042 2 1 0 1.777695 -1.253757 -0.985040 3 6 0 0.170463 -1.412204 0.404801 4 1 0 -0.397974 -0.963614 1.210890 5 6 0 1.733962 0.487551 0.169635 6 1 0 2.559662 0.954016 -0.330607 7 1 0 1.205106 1.067690 0.946514 8 1 0 -0.125800 -2.389126 0.075820 9 1 0 -2.527901 -1.023125 0.022663 10 6 0 -1.677233 -0.490066 -0.353945 11 1 0 -1.138948 -0.921773 -1.181843 12 6 0 -1.283428 0.717863 0.206914 13 1 0 -1.853245 1.103159 1.033822 14 6 0 -0.203836 1.447497 -0.234619 15 1 0 0.442710 1.073359 -1.050176 16 1 0 0.075438 2.376217 0.223488 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0455045 3.4811189 2.2915229 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 229.5448814765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.508454725 A.U. after 15 cycles Convg = 0.2749D-08 -V/T = 2.0012 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= 6.59D-02 1.15D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.93D-03 2.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.08D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.32D-07 7.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.79D-09 5.52D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 9.63D-12 3.87D-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 -- -11.18230 -11.17982 -11.16952 -11.16376 -11.16245 Alpha occ. eigenvalues -- -11.16213 -1.10636 -1.04002 -0.96221 -0.87650 Alpha occ. eigenvalues -- -0.78156 -0.73880 -0.66613 -0.65213 -0.60484 Alpha occ. eigenvalues -- -0.59400 -0.54440 -0.53503 -0.52090 -0.50599 Alpha occ. eigenvalues -- -0.43417 -0.32163 -0.25168 Alpha virt. eigenvalues -- 0.10402 0.18100 0.27403 0.28117 0.29554 Alpha virt. eigenvalues -- 0.30750 0.31830 0.34814 0.36257 0.37632 Alpha virt. eigenvalues -- 0.38380 0.39022 0.41251 0.53547 0.54253 Alpha virt. eigenvalues -- 0.57972 0.60604 0.84725 0.88933 0.93386 Alpha virt. eigenvalues -- 0.95697 0.99724 1.00914 1.04831 1.06137 Alpha virt. eigenvalues -- 1.06772 1.07349 1.15115 1.17151 1.19878 Alpha virt. eigenvalues -- 1.20992 1.27036 1.29009 1.32789 1.33377 Alpha virt. eigenvalues -- 1.35973 1.36765 1.38448 1.40738 1.42925 Alpha virt. eigenvalues -- 1.46624 1.58631 1.64513 1.68506 1.70259 Alpha virt. eigenvalues -- 1.73596 1.88369 1.95908 2.15307 2.23113 Alpha virt. eigenvalues -- 2.34860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.337346 0.405436 0.421685 -0.049241 0.435989 -0.046932 2 H 0.405436 0.449738 -0.035663 0.001630 -0.043462 -0.001222 3 C 0.421685 -0.035663 5.415183 0.409164 -0.087539 0.001997 4 H -0.049241 0.001630 0.409164 0.448172 0.002119 0.000005 5 C 0.435989 -0.043462 -0.087539 0.002119 5.450514 0.390640 6 H -0.046932 -0.001222 0.001997 0.000005 0.390640 0.445907 7 H -0.050475 0.001920 0.002541 0.001387 0.401816 -0.017779 8 H -0.047546 -0.001292 0.390832 -0.018819 0.002357 -0.000034 9 H 0.000533 -0.000002 -0.001699 -0.000171 0.000004 0.000000 10 C -0.019953 -0.000014 0.051744 -0.032952 -0.004715 -0.000012 11 H -0.007752 0.000319 -0.020686 0.001096 0.000109 0.000003 12 C -0.014089 -0.000022 -0.062697 -0.026114 -0.018998 0.000531 13 H -0.000079 0.000000 0.000314 0.000309 0.000013 -0.000003 14 C -0.063488 0.000305 -0.030509 0.000062 -0.021552 -0.001244 15 H -0.029501 0.000150 0.000155 0.000335 -0.034387 -0.000527 16 H 0.002126 -0.000024 0.000378 -0.000022 -0.010164 0.000076 7 8 9 10 11 12 1 C -0.050475 -0.047546 0.000533 -0.019953 -0.007752 -0.014089 2 H 0.001920 -0.001292 -0.000002 -0.000014 0.000319 -0.000022 3 C 0.002541 0.390832 -0.001699 0.051744 -0.020686 -0.062697 4 H 0.001387 -0.018819 -0.000171 -0.032952 0.001096 -0.026114 5 C 0.401816 0.002357 0.000004 -0.004715 0.000109 -0.018998 6 H -0.017779 -0.000034 0.000000 -0.000012 0.000003 0.000531 7 H 0.443095 -0.000011 -0.000001 0.000018 0.000025 -0.007271 8 H -0.000011 0.459175 -0.000141 -0.007793 -0.002063 0.001597 9 H -0.000001 -0.000141 0.453535 0.391894 -0.018902 -0.048873 10 C 0.000018 -0.007793 0.391894 5.387319 0.401324 0.405630 11 H 0.000025 -0.002063 -0.018902 0.401324 0.431673 -0.048698 12 C -0.007271 0.001597 -0.048873 0.405630 -0.048698 5.338542 13 H 0.000056 -0.000023 -0.001262 -0.038027 0.001654 0.405451 14 C -0.027362 0.000492 0.002476 -0.098866 0.001924 0.457369 15 H -0.008015 -0.000034 0.000010 0.002068 0.001402 -0.049438 16 H -0.004261 -0.000003 -0.000042 0.002433 -0.000010 -0.047428 13 14 15 16 1 C -0.000079 -0.063488 -0.029501 0.002126 2 H 0.000000 0.000305 0.000150 -0.000024 3 C 0.000314 -0.030509 0.000155 0.000378 4 H 0.000309 0.000062 0.000335 -0.000022 5 C 0.000013 -0.021552 -0.034387 -0.010164 6 H -0.000003 -0.001244 -0.000527 0.000076 7 H 0.000056 -0.027362 -0.008015 -0.004261 8 H -0.000023 0.000492 -0.000034 -0.000003 9 H -0.001262 0.002476 0.000010 -0.000042 10 C -0.038027 -0.098866 0.002068 0.002433 11 H 0.001654 0.001924 0.001402 -0.000010 12 C 0.405451 0.457369 -0.049438 -0.047428 13 H 0.444160 -0.037456 0.001719 -0.001265 14 C -0.037456 5.484073 0.412654 0.395190 15 H 0.001719 0.412654 0.454453 -0.018961 16 H -0.001265 0.395190 -0.018961 0.465343 Mulliken atomic charges: 1 1 C -0.274059 2 H 0.222202 3 C -0.455200 4 H 0.263041 5 C -0.462745 6 H 0.228595 7 H 0.264317 8 H 0.223304 9 H 0.222638 10 C -0.440099 11 H 0.258581 12 C -0.285494 13 H 0.224437 14 C -0.474068 15 H 0.267918 16 H 0.216631 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051856 3 C 0.031145 5 C 0.030167 10 C 0.041120 12 C -0.061057 14 C 0.010481 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.566678 2 H 0.530070 3 C -0.839465 4 H 0.303661 5 C -0.837250 6 H 0.606835 7 H 0.286319 8 H 0.511195 9 H 0.590942 10 C -0.850454 11 H 0.299327 12 C -0.550973 13 H 0.534478 14 C -0.829633 15 H 0.305859 16 H 0.505767 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036608 2 H 0.000000 3 C -0.024609 4 H 0.000000 5 C 0.055904 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.039815 11 H 0.000000 12 C -0.016495 13 H 0.000000 14 C -0.018007 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 592.7291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0277 Y= -0.0934 Z= -0.0338 Tot= 0.1031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6771 YY= -38.7985 ZZ= -40.4310 XY= 4.4955 XZ= -4.7817 YZ= 3.6567 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0416 YY= 0.8370 ZZ= -0.7955 XY= 4.4955 XZ= -4.7817 YZ= 3.6567 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1303 YYY= -1.5293 ZZZ= -0.1798 XYY= 0.8176 XXY= -0.0725 XXZ= -0.9939 XZZ= -0.2993 YZZ= -0.0086 YYZ= 0.6672 XYZ= -0.4672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.2489 YYYY= -300.8440 ZZZZ= -85.9924 XXXY= 20.7065 XXXZ= -26.4158 YYYX= 14.4955 YYYZ= 16.5442 ZZZX= -8.9978 ZZZY= 7.2622 XXYY= -122.2236 XXZZ= -88.8986 YYZZ= -68.2714 XXYZ= 4.5845 YYXZ= -6.7664 ZZXY= 1.7299 N-N= 2.295448814765D+02 E-N=-9.970165499595D+02 KE= 2.312225763018D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 93.147 4.082 70.556 -1.050 3.152 38.827 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 0.005832986 -0.037224802 0.001904440 2 1 0.003267281 0.002203136 0.001032617 3 6 0.001620284 0.012394188 -0.015439241 4 1 0.002055819 -0.039032723 0.019504212 5 6 0.028993515 -0.013939621 -0.030854365 6 1 0.000469393 0.005328595 0.000703110 7 1 -0.003548950 -0.040811975 0.028245048 8 1 -0.000448139 -0.012902319 0.000001172 9 1 0.000769326 -0.003017431 0.001037511 10 6 -0.015367879 -0.022730680 0.023906544 11 1 0.000570077 0.031638893 -0.009717427 12 6 -0.023515664 0.035633949 0.000836629 13 1 0.000665820 -0.002161826 -0.000394889 14 6 0.000073351 0.028758624 0.016147526 15 1 -0.001942648 0.044707089 -0.035697988 16 1 0.000505427 0.011156904 -0.001214897 ------------------------------------------------------------------- Cartesian Forces: Max 0.044707089 RMS 0.018903241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029551343 RMS 0.008114769 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 --- 0.00320 0.01051 0.01139 0.01163 0.01314 Eigenvalues --- 0.01500 0.01702 0.01858 0.01904 0.02244 Eigenvalues --- 0.02450 0.02506 0.02619 0.02971 0.04006 Eigenvalues --- 0.04088 0.05139 0.05920 0.06941 0.07851 Eigenvalues --- 0.08981 0.09183 0.09943 0.10970 0.12831 Eigenvalues --- 0.13318 0.25486 0.25867 0.28845 0.29990 Eigenvalues --- 0.34742 0.38233 0.38999 0.39903 0.40194 Eigenvalues --- 0.40272 0.40318 0.41078 0.44600 0.51932 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D40 D30 D11 D10 D31 1 0.22448 -0.20781 0.20272 0.20024 -0.19272 D29 D41 D27 D32 D43 1 -0.18729 0.18599 -0.18404 -0.18274 0.18143 RFO step: Lambda0=3.388319738D-03 Lambda=-5.76276151D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.151 Iteration 1 RMS(Cart)= 0.06287447 RMS(Int)= 0.00293288 Iteration 2 RMS(Cart)= 0.00272530 RMS(Int)= 0.00131150 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00131149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00131149 Iteration 1 RMS(Cart)= 0.00015406 RMS(Int)= 0.00017389 Iteration 2 RMS(Cart)= 0.00007935 RMS(Int)= 0.00019434 Iteration 3 RMS(Cart)= 0.00004097 RMS(Int)= 0.00021822 Iteration 4 RMS(Cart)= 0.00002121 RMS(Int)= 0.00023314 Iteration 5 RMS(Cart)= 0.00001102 RMS(Int)= 0.00024145 Iteration 6 RMS(Cart)= 0.00000575 RMS(Int)= 0.00024593 Iteration 7 RMS(Cart)= 0.00000301 RMS(Int)= 0.00024832 Iteration 8 RMS(Cart)= 0.00000159 RMS(Int)= 0.00024958 Iteration 9 RMS(Cart)= 0.00000084 RMS(Int)= 0.00025025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03258 0.00103 0.00000 -0.00040 -0.00040 2.03218 R2 2.64835 -0.01921 0.00000 0.00865 0.00889 2.65724 R3 2.60281 -0.01479 0.00000 -0.01726 -0.01559 2.58722 R4 4.11836 0.02736 0.00000 0.11339 0.11125 4.22961 R5 2.04766 -0.01878 0.00000 -0.00466 -0.00426 2.04340 R6 2.02684 -0.00050 0.00000 -0.00016 -0.00016 2.02668 R7 4.15740 -0.00527 0.00000 0.00000 0.00000 4.15740 R8 3.99646 0.01699 0.00000 0.10283 0.10439 4.10084 R9 3.92293 0.00733 0.00000 0.11257 0.11357 4.03650 R10 4.06153 0.02351 0.00000 -0.04749 -0.04879 4.01274 R11 2.02616 -0.00006 0.00000 0.00090 0.00090 2.02706 R12 2.08709 -0.02223 0.00000 -0.01163 -0.00950 2.07759 R13 4.15739 0.00470 0.00000 0.00000 -0.00001 4.15738 R14 3.53457 0.01905 0.00000 -0.08195 -0.07914 3.45543 R15 3.54768 0.02902 0.00000 -0.00317 -0.00132 3.54636 R16 2.02617 0.00005 0.00000 -0.00085 -0.00085 2.02532 R17 2.03665 -0.01147 0.00000 -0.00458 -0.00351 2.03313 R18 2.62443 -0.00175 0.00000 0.01540 0.01724 2.64167 R19 2.03259 0.00052 0.00000 0.00041 0.00041 2.03300 R20 2.59989 -0.01974 0.00000 -0.01527 -0.01532 2.58458 R21 2.08995 -0.02955 0.00000 -0.01248 -0.01201 2.07794 R22 2.02684 -0.00076 0.00000 -0.00009 -0.00009 2.02674 A1 2.06086 -0.00195 0.00000 0.00147 0.00226 2.06312 A2 2.03002 0.00400 0.00000 0.01163 0.01196 2.04198 A3 1.85076 0.00207 0.00000 0.04550 0.04584 1.89660 A4 2.19228 -0.00204 0.00000 -0.01304 -0.01420 2.17808 A5 1.84525 -0.00209 0.00000 0.00757 0.00433 1.84958 A6 2.12550 -0.00304 0.00000 -0.01374 -0.01250 2.11300 A7 2.10848 0.00051 0.00000 0.00642 0.00675 2.11523 A8 1.88488 -0.00629 0.00000 -0.04404 -0.04747 1.83741 A9 1.62531 -0.00477 0.00000 -0.08698 -0.08739 1.53792 A10 2.04919 0.00250 0.00000 0.00709 0.00483 2.05402 A11 1.70854 0.00398 0.00000 0.05001 0.04741 1.75595 A12 1.61482 0.00448 0.00000 0.02362 0.02570 1.64052 A13 1.37971 0.00668 0.00000 0.07957 0.08105 1.46076 A14 1.76451 -0.00087 0.00000 0.01016 0.00733 1.77184 A15 2.13888 -0.00543 0.00000 -0.00650 -0.00602 2.13286 A16 2.08301 0.01026 0.00000 0.00688 0.00732 2.09033 A17 1.61186 0.00705 0.00000 0.03145 0.02889 1.64075 A18 2.05829 -0.00424 0.00000 0.00244 0.00081 2.05910 A19 1.98532 -0.00807 0.00000 0.00190 0.00273 1.98805 A20 1.66204 -0.00382 0.00000 -0.03522 -0.03383 1.62821 A21 1.53444 0.00248 0.00000 -0.01681 -0.01926 1.51518 A22 1.91432 -0.00779 0.00000 0.00155 0.00262 1.91694 A23 1.55793 0.00648 0.00000 -0.01664 -0.01947 1.53846 A24 1.68175 -0.00441 0.00000 0.04922 0.05031 1.73206 A25 1.75168 0.00714 0.00000 0.04616 0.04342 1.79510 A26 2.05661 -0.00240 0.00000 -0.00066 -0.00266 2.05395 A27 2.11243 -0.00170 0.00000 0.00477 0.00513 2.11756 A28 2.11414 0.00409 0.00000 -0.00414 -0.00325 2.11088 A29 1.71063 -0.00047 0.00000 -0.04782 -0.04686 1.66377 A30 1.81475 0.00205 0.00000 -0.02486 -0.02797 1.78678 A31 2.06215 0.00260 0.00000 -0.00433 -0.00358 2.05856 A32 2.15816 -0.00270 0.00000 0.00378 0.00306 2.16122 A33 2.06287 0.00010 0.00000 0.00051 0.00032 2.06319 A34 1.98319 -0.01110 0.00000 0.01087 0.00702 1.99021 A35 1.64085 0.00578 0.00000 0.01419 0.01547 1.65631 A36 1.85429 -0.00748 0.00000 0.06383 0.06237 1.91665 A37 1.52755 -0.00034 0.00000 -0.05333 -0.05436 1.47318 A38 1.27766 0.00994 0.00000 -0.02378 -0.02170 1.25596 A39 2.11296 -0.00196 0.00000 0.00237 0.00321 2.11617 A40 2.12523 0.00081 0.00000 -0.00414 -0.00346 2.12177 A41 2.04392 0.00123 0.00000 0.00111 -0.00057 2.04336 A42 1.78256 0.00213 0.00000 -0.02232 -0.02442 1.75813 D1 -3.13842 -0.00252 0.00000 0.02280 0.02335 -3.11507 D2 0.00997 0.00351 0.00000 0.06443 0.06414 0.07411 D3 -1.81100 0.00200 0.00000 0.06225 0.06185 -1.74915 D4 -1.37077 -0.00140 0.00000 0.02395 0.02299 -1.34778 D5 0.01126 -0.00409 0.00000 0.01358 0.01349 0.02475 D6 -3.12355 0.00195 0.00000 0.05522 0.05429 -3.06926 D7 1.33867 0.00044 0.00000 0.05304 0.05200 1.39067 D8 1.77890 -0.00297 0.00000 0.01473 0.01314 1.79204 D9 -1.07201 -0.00263 0.00000 0.08796 0.08790 -0.98411 D10 2.07637 0.00340 0.00000 0.12959 0.12870 2.20507 D11 0.25540 0.00189 0.00000 0.12741 0.12641 0.38181 D12 0.69563 -0.00151 0.00000 0.08911 0.08755 0.78318 D13 0.02923 -0.00166 0.00000 0.00848 0.00871 0.03794 D14 3.08578 0.00642 0.00000 0.04851 0.04737 3.13316 D15 2.12874 -0.00872 0.00000 0.03214 0.03182 2.16056 D16 -3.12032 -0.00014 0.00000 0.01751 0.01842 -3.10190 D17 -0.06376 0.00793 0.00000 0.05754 0.05708 -0.00668 D18 -1.02080 -0.00720 0.00000 0.04117 0.04152 -0.97928 D19 2.99063 0.00018 0.00000 -0.07720 -0.07753 2.91310 D20 0.78909 0.00250 0.00000 -0.10860 -0.11001 0.67908 D21 1.14263 0.00227 0.00000 0.01678 0.01616 1.15879 D22 -2.00553 -0.00358 0.00000 -0.02350 -0.02324 -2.02877 D23 -0.57934 0.00613 0.00000 0.09194 0.09347 -0.48586 D24 3.06480 -0.00013 0.00000 -0.11253 -0.11147 2.95333 D25 -1.07362 -0.00095 0.00000 -0.11398 -0.11342 -1.18704 D26 0.90766 -0.00087 0.00000 -0.11757 -0.11623 0.79142 D27 3.05242 -0.00169 0.00000 -0.11902 -0.11819 2.93424 D28 3.11194 -0.00336 0.00000 -0.09848 -0.09979 3.01216 D29 -1.04572 -0.00277 0.00000 -0.12406 -0.12335 -1.16907 D30 0.72832 0.00390 0.00000 -0.12596 -0.12684 0.60148 D31 2.95108 0.00364 0.00000 -0.11765 -0.11829 2.83279 D32 2.95061 -0.00140 0.00000 -0.11436 -0.11539 2.83522 D33 -1.10983 -0.00165 0.00000 -0.10606 -0.10683 -1.21666 D34 -1.96180 0.00937 0.00000 0.05418 0.05442 -1.90738 D35 1.17756 0.00621 0.00000 0.03482 0.03411 1.21167 D36 0.00459 0.00388 0.00000 0.04639 0.04613 0.05072 D37 -3.13924 0.00072 0.00000 0.02703 0.02582 -3.11342 D38 -3.13795 -0.00792 0.00000 0.00215 0.00336 -3.13458 D39 0.00141 -0.01108 0.00000 -0.01721 -0.01694 -0.01553 D40 0.06949 -0.00350 0.00000 0.14053 0.13972 0.20921 D41 -0.47406 0.00491 0.00000 0.12270 0.12377 -0.35029 D42 1.21997 -0.00104 0.00000 0.09934 0.09816 1.31813 D43 -1.87038 -0.00276 0.00000 0.11493 0.11496 -1.75541 D44 -1.19815 0.00043 0.00000 0.08627 0.08667 -1.11147 D45 -1.74170 0.00884 0.00000 0.06844 0.07073 -1.67097 D46 -0.04767 0.00290 0.00000 0.04508 0.04512 -0.00255 D47 -3.13802 0.00117 0.00000 0.06067 0.06192 -3.07610 D48 1.94121 -0.00272 0.00000 0.06690 0.06631 2.00752 D49 1.39766 0.00569 0.00000 0.04907 0.05037 1.44802 D50 3.09169 -0.00026 0.00000 0.02571 0.02476 3.11645 D51 0.00134 -0.00198 0.00000 0.04130 0.04156 0.04290 D52 0.78595 -0.00876 0.00000 0.04853 0.04716 0.83311 D53 -1.09035 0.00054 0.00000 0.00605 0.00680 -1.08355 D54 2.00230 0.00218 0.00000 -0.00899 -0.00937 1.99293 Item Value Threshold Converged? Maximum Force 0.030387 0.000450 NO RMS Force 0.008122 0.000300 NO Maximum Displacement 0.213141 0.001800 NO RMS Displacement 0.063282 0.001200 NO Predicted change in Energy=-7.299123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009808 -0.022201 0.021358 2 1 0 0.063185 -0.019019 1.095412 3 6 0 1.214437 -0.023630 -0.703984 4 1 0 1.214825 -0.002239 -1.785093 5 6 0 -1.239445 -0.022578 -0.538822 6 1 0 -2.132137 0.014581 0.054768 7 1 0 -1.347024 -0.017713 -1.632950 8 1 0 2.162276 -0.089546 -0.206540 9 1 0 2.503598 2.184613 -1.728820 10 6 0 1.515570 2.063321 -1.331653 11 1 0 1.399542 2.092970 -0.262450 12 6 0 0.406821 1.923103 -2.171403 13 1 0 0.578981 1.892520 -3.232917 14 6 0 -0.878436 1.797366 -1.720955 15 1 0 -1.108660 1.798136 -0.645727 16 1 0 -1.696068 1.632377 -2.395140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075384 0.000000 3 C 1.406149 2.136172 0.000000 4 H 2.171573 3.102235 1.081320 0.000000 5 C 1.369100 2.089875 2.459434 2.752644 0.000000 6 H 2.142520 2.429713 3.431723 3.819362 1.072673 7 H 2.139567 3.071262 2.724720 2.566410 1.099415 8 H 2.165547 2.471080 1.072471 1.843127 3.418568 9 H 3.761934 4.334501 2.754734 2.538981 4.505348 10 C 2.906434 3.512293 2.200003 2.136023 3.545372 11 H 2.546735 2.844317 2.170072 2.596626 3.393550 12 C 2.958045 3.816019 2.568137 2.123452 3.026745 13 H 3.818432 4.759670 3.235883 2.467915 3.772589 14 C 2.671227 3.481067 2.954721 2.761238 2.199991 15 H 2.238213 2.776119 2.952796 3.152473 1.828533 16 H 3.389263 4.243351 3.751454 3.393733 2.528497 6 7 8 9 10 6 H 0.000000 7 H 1.861676 0.000000 8 H 4.303615 3.788799 0.000000 9 H 5.420356 4.436972 2.757832 0.000000 10 C 4.407410 3.551890 2.513751 1.071753 0.000000 11 H 4.110120 3.725168 2.312632 1.837819 1.075889 12 C 3.878737 2.670706 3.315579 2.158875 1.397914 13 H 4.656790 3.149346 3.948971 2.460036 2.126305 14 C 2.811277 1.876654 3.885849 3.404141 2.439990 15 H 2.172387 2.080560 3.802006 3.790892 2.725325 16 H 2.968076 1.850827 4.758341 4.287906 3.410474 11 12 13 14 15 11 H 0.000000 12 C 2.158344 0.000000 13 H 3.088231 1.075819 0.000000 14 C 2.720993 1.367699 2.102177 0.000000 15 H 2.554389 2.154062 3.090403 1.099599 0.000000 16 H 3.787256 2.134647 2.438317 1.072506 1.852827 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 1.256207 -0.748502 -0.189748 2 1 0 1.750259 -1.273533 -0.987685 3 6 0 0.189398 -1.387935 0.466224 4 1 0 -0.355605 -0.893138 1.258311 5 6 0 1.719032 0.504687 0.109828 6 1 0 2.514025 0.967513 -0.441902 7 1 0 1.241976 1.085362 0.912291 8 1 0 -0.083797 -2.397434 0.228587 9 1 0 -2.489201 -1.090081 -0.103822 10 6 0 -1.632947 -0.524828 -0.413615 11 1 0 -1.058179 -0.901490 -1.241446 12 6 0 -1.300900 0.686542 0.199974 13 1 0 -1.904443 1.014390 1.028007 14 6 0 -0.240094 1.464260 -0.174785 15 1 0 0.423564 1.165030 -0.998883 16 1 0 0.017221 2.358039 0.359273 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0052133 3.5073794 2.3152528 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 229.7989037025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.515686339 A.U. after 14 cycles Convg = 0.7155D-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 0.004959713 -0.035422324 0.002037221 2 1 0.002801844 0.002213776 0.000689503 3 6 0.005181035 0.023063775 -0.015274039 4 1 0.002414983 -0.037695926 0.016696504 5 6 0.024953766 -0.022028493 -0.023656722 6 1 0.000163937 0.004665642 -0.000050126 7 1 -0.003413989 -0.037522507 0.028084835 8 1 -0.001128460 -0.011541948 -0.000242012 9 1 0.000581719 -0.002842973 0.000244866 10 6 -0.016091432 -0.032361135 0.023413795 11 1 0.000280367 0.029960746 -0.007708679 12 6 -0.020120106 0.034979656 0.001095437 13 1 0.000822047 -0.002438072 -0.000211517 14 6 0.000482613 0.032993074 0.008763084 15 1 -0.001875420 0.043063259 -0.032164829 16 1 -0.000012620 0.010913449 -0.001717321 ------------------------------------------------------------------- Cartesian Forces: Max 0.043063259 RMS 0.018519750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028717486 RMS 0.007588375 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 --- 0.00362 0.01050 0.01142 0.01166 0.01313 Eigenvalues --- 0.01510 0.01703 0.01859 0.01896 0.02236 Eigenvalues --- 0.02442 0.02506 0.02619 0.02974 0.03996 Eigenvalues --- 0.04086 0.05124 0.05905 0.06926 0.07840 Eigenvalues --- 0.08965 0.09165 0.09932 0.10953 0.12822 Eigenvalues --- 0.13288 0.25431 0.25794 0.28794 0.29952 Eigenvalues --- 0.34759 0.38215 0.38998 0.39903 0.40193 Eigenvalues --- 0.40267 0.40317 0.41043 0.44506 0.51860 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D40 D30 D10 D31 D11 1 0.22079 -0.21374 0.20367 -0.19888 0.19474 D32 D41 D29 D20 D43 1 -0.19018 0.18880 -0.18115 -0.17889 0.17782 RFO step: Lambda0=6.060584236D-03 Lambda=-5.35848643D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.05369042 RMS(Int)= 0.00210096 Iteration 2 RMS(Cart)= 0.00197278 RMS(Int)= 0.00093124 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00093124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093124 Iteration 1 RMS(Cart)= 0.00010057 RMS(Int)= 0.00011894 Iteration 2 RMS(Cart)= 0.00005263 RMS(Int)= 0.00013288 Iteration 3 RMS(Cart)= 0.00002769 RMS(Int)= 0.00014959 Iteration 4 RMS(Cart)= 0.00001466 RMS(Int)= 0.00016033 Iteration 5 RMS(Cart)= 0.00000782 RMS(Int)= 0.00016650 Iteration 6 RMS(Cart)= 0.00000420 RMS(Int)= 0.00016993 Iteration 7 RMS(Cart)= 0.00000227 RMS(Int)= 0.00017181 Iteration 8 RMS(Cart)= 0.00000124 RMS(Int)= 0.00017284 Iteration 9 RMS(Cart)= 0.00000068 RMS(Int)= 0.00017340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03218 0.00083 0.00000 -0.00013 -0.00013 2.03205 R2 2.65724 -0.01623 0.00000 0.00092 0.00109 2.65833 R3 2.58722 -0.01312 0.00000 -0.01542 -0.01441 2.57282 R4 4.22961 0.02489 0.00000 0.14579 0.14389 4.37350 R5 2.04340 -0.01642 0.00000 -0.00992 -0.00934 2.03406 R6 2.02668 -0.00040 0.00000 -0.00035 -0.00035 2.02633 R7 4.15740 -0.00879 0.00000 0.00000 0.00000 4.15740 R8 4.10084 0.01407 0.00000 0.12280 0.12359 4.22443 R9 4.03650 0.00405 0.00000 0.10887 0.10914 4.14563 R10 4.01274 0.02214 0.00000 0.00641 0.00583 4.01857 R11 2.02706 0.00000 0.00000 0.00101 0.00101 2.02807 R12 2.07759 -0.01915 0.00000 -0.02213 -0.02061 2.05699 R13 4.15738 0.00755 0.00000 0.00000 0.00000 4.15738 R14 3.45543 0.02147 0.00000 -0.02217 -0.01936 3.43607 R15 3.54636 0.02872 0.00000 0.05912 0.05983 3.60620 R16 2.02532 0.00012 0.00000 -0.00050 -0.00050 2.02481 R17 2.03313 -0.01032 0.00000 -0.00735 -0.00668 2.02646 R18 2.64167 -0.00167 0.00000 0.01202 0.01325 2.65493 R19 2.03300 0.00041 0.00000 0.00043 0.00043 2.03343 R20 2.58458 -0.01701 0.00000 -0.01428 -0.01413 2.57044 R21 2.07794 -0.02546 0.00000 -0.02532 -0.02472 2.05322 R22 2.02674 -0.00059 0.00000 -0.00016 -0.00016 2.02658 A1 2.06312 -0.00157 0.00000 0.00117 0.00191 2.06503 A2 2.04198 0.00288 0.00000 0.01413 0.01399 2.05597 A3 1.89660 0.00127 0.00000 0.02884 0.02904 1.92564 A4 2.17808 -0.00131 0.00000 -0.01533 -0.01605 2.16202 A5 1.84958 -0.00231 0.00000 0.00497 0.00279 1.85237 A6 2.11300 -0.00237 0.00000 -0.01488 -0.01417 2.09883 A7 2.11523 -0.00005 0.00000 0.00719 0.00750 2.12273 A8 1.83741 -0.00555 0.00000 -0.05085 -0.05323 1.78418 A9 1.53792 -0.00441 0.00000 -0.07958 -0.07963 1.45829 A10 2.05402 0.00216 0.00000 0.00581 0.00388 2.05790 A11 1.75595 0.00453 0.00000 0.04130 0.03912 1.79507 A12 1.64052 0.00425 0.00000 0.03632 0.03794 1.67846 A13 1.46076 0.00597 0.00000 0.08404 0.08457 1.54533 A14 1.77184 -0.00192 0.00000 -0.00301 -0.00504 1.76680 A15 2.13286 -0.00441 0.00000 -0.01051 -0.01018 2.12268 A16 2.09033 0.00870 0.00000 0.01561 0.01536 2.10569 A17 1.64075 0.00583 0.00000 0.03368 0.03230 1.67305 A18 2.05910 -0.00402 0.00000 -0.00289 -0.00433 2.05477 A19 1.98805 -0.00716 0.00000 -0.01154 -0.01111 1.97694 A20 1.62821 -0.00278 0.00000 -0.04008 -0.03889 1.58932 A21 1.51518 0.00182 0.00000 0.00651 0.00467 1.51985 A22 1.91694 -0.00763 0.00000 -0.00383 -0.00323 1.91371 A23 1.53846 0.00689 0.00000 -0.00494 -0.00675 1.53171 A24 1.73206 -0.00491 0.00000 0.03705 0.03779 1.76986 A25 1.79510 0.00830 0.00000 0.04938 0.04761 1.84271 A26 2.05395 -0.00199 0.00000 -0.00384 -0.00552 2.04843 A27 2.11756 -0.00216 0.00000 0.00330 0.00328 2.12084 A28 2.11088 0.00369 0.00000 -0.00181 -0.00177 2.10911 A29 1.66377 -0.00070 0.00000 -0.04170 -0.04081 1.62296 A30 1.78678 0.00316 0.00000 -0.02097 -0.02282 1.76396 A31 2.05856 0.00270 0.00000 -0.00222 -0.00165 2.05692 A32 2.16122 -0.00271 0.00000 0.00124 0.00085 2.16207 A33 2.06319 -0.00004 0.00000 0.00048 -0.00003 2.06316 A34 1.99021 -0.01073 0.00000 -0.01134 -0.01385 1.97636 A35 1.65631 0.00528 0.00000 0.02141 0.02191 1.67823 A36 1.91665 -0.00769 0.00000 0.03285 0.03192 1.94858 A37 1.47318 -0.00044 0.00000 -0.03040 -0.03122 1.44197 A38 1.25596 0.00967 0.00000 -0.00222 -0.00106 1.25490 A39 2.11617 -0.00206 0.00000 0.00190 0.00218 2.11835 A40 2.12177 0.00111 0.00000 -0.00319 -0.00250 2.11927 A41 2.04336 0.00102 0.00000 0.00124 0.00023 2.04359 A42 1.75813 0.00181 0.00000 -0.03283 -0.03397 1.72416 D1 -3.11507 -0.00330 0.00000 0.01814 0.01843 -3.09665 D2 0.07411 0.00342 0.00000 0.06563 0.06544 0.13955 D3 -1.74915 0.00200 0.00000 0.05252 0.05223 -1.69692 D4 -1.34778 -0.00088 0.00000 0.01685 0.01636 -1.33142 D5 0.02475 -0.00481 0.00000 0.00103 0.00092 0.02567 D6 -3.06926 0.00191 0.00000 0.04852 0.04794 -3.02132 D7 1.39067 0.00048 0.00000 0.03540 0.03473 1.42540 D8 1.79204 -0.00240 0.00000 -0.00026 -0.00114 1.79090 D9 -0.98411 -0.00456 0.00000 0.06103 0.06078 -0.92333 D10 2.20507 0.00216 0.00000 0.10853 0.10779 2.31286 D11 0.38181 0.00074 0.00000 0.09541 0.09458 0.47639 D12 0.78318 -0.00214 0.00000 0.05974 0.05871 0.84189 D13 0.03794 -0.00125 0.00000 0.00008 0.00023 0.03818 D14 3.13316 0.00568 0.00000 0.05736 0.05714 -3.09289 D15 2.16056 -0.00786 0.00000 0.00683 0.00650 2.16706 D16 -3.10190 0.00026 0.00000 0.01702 0.01766 -3.08423 D17 -0.00668 0.00718 0.00000 0.07429 0.07457 0.06788 D18 -0.97928 -0.00636 0.00000 0.02377 0.02393 -0.95535 D19 2.91310 -0.00058 0.00000 -0.05995 -0.06080 2.85230 D20 0.67908 0.00206 0.00000 -0.08272 -0.08402 0.59506 D21 1.15879 0.00283 0.00000 0.01500 0.01424 1.17304 D22 -2.02877 -0.00372 0.00000 -0.03082 -0.03093 -2.05970 D23 -0.48586 0.00583 0.00000 0.08766 0.08836 -0.39750 D24 2.95333 -0.00040 0.00000 -0.08766 -0.08720 2.86613 D25 -1.18704 -0.00140 0.00000 -0.08685 -0.08699 -1.27403 D26 0.79142 -0.00046 0.00000 -0.09540 -0.09416 0.69726 D27 2.93424 -0.00146 0.00000 -0.09459 -0.09395 2.84028 D28 3.01216 -0.00378 0.00000 -0.08799 -0.08938 2.92277 D29 -1.16907 -0.00329 0.00000 -0.10535 -0.10555 -1.27462 D30 0.60148 0.00358 0.00000 -0.09752 -0.09787 0.50361 D31 2.83279 0.00334 0.00000 -0.09295 -0.09344 2.73935 D32 2.83522 -0.00113 0.00000 -0.09412 -0.09481 2.74041 D33 -1.21666 -0.00137 0.00000 -0.08955 -0.09039 -1.30705 D34 -1.90738 0.00934 0.00000 0.05754 0.05785 -1.84953 D35 1.21167 0.00604 0.00000 0.03077 0.03042 1.24209 D36 0.05072 0.00425 0.00000 0.05051 0.05034 0.10105 D37 -3.11342 0.00095 0.00000 0.02373 0.02291 -3.09050 D38 -3.13458 -0.00867 0.00000 -0.01450 -0.01384 3.13476 D39 -0.01553 -0.01197 0.00000 -0.04127 -0.04127 -0.05680 D40 0.20921 -0.00401 0.00000 0.10842 0.10715 0.31636 D41 -0.35029 0.00458 0.00000 0.10571 0.10635 -0.24394 D42 1.31813 -0.00180 0.00000 0.08991 0.08890 1.40703 D43 -1.75541 -0.00301 0.00000 0.09074 0.09045 -1.66496 D44 -1.11147 0.00032 0.00000 0.07334 0.07314 -1.03833 D45 -1.67097 0.00890 0.00000 0.07063 0.07234 -1.59863 D46 -0.00255 0.00252 0.00000 0.05482 0.05489 0.05234 D47 -3.07610 0.00131 0.00000 0.05565 0.05644 -3.01965 D48 2.00752 -0.00295 0.00000 0.04647 0.04560 2.05313 D49 1.44802 0.00563 0.00000 0.04375 0.04480 1.49283 D50 3.11645 -0.00075 0.00000 0.02795 0.02735 -3.13939 D51 0.04290 -0.00196 0.00000 0.02878 0.02890 0.07181 D52 0.83311 -0.00817 0.00000 0.02118 0.02031 0.85342 D53 -1.08355 0.00138 0.00000 0.00089 0.00150 -1.08205 D54 1.99293 0.00254 0.00000 -0.00007 -0.00010 1.99283 Item Value Threshold Converged? Maximum Force 0.026990 0.000450 NO RMS Force 0.007473 0.000300 NO Maximum Displacement 0.189014 0.001800 NO RMS Displacement 0.054247 0.001200 NO Predicted change in Energy=-1.365675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037932 -0.016822 0.021279 2 1 0 0.131561 0.002838 1.092331 3 6 0 1.213353 -0.050948 -0.750798 4 1 0 1.157095 -0.029491 -1.825493 5 6 0 -1.216428 0.014669 -0.507120 6 1 0 -2.087330 0.092548 0.115164 7 1 0 -1.366933 -0.048788 -1.583307 8 1 0 2.177640 -0.184590 -0.301251 9 1 0 2.487389 2.224840 -1.628798 10 6 0 1.488356 2.068005 -1.274653 11 1 0 1.327495 2.116497 -0.215542 12 6 0 0.407552 1.931932 -2.161878 13 1 0 0.623554 1.894626 -3.215360 14 6 0 -0.885656 1.788862 -1.765211 15 1 0 -1.161901 1.820227 -0.714864 16 1 0 -1.666407 1.577655 -2.469412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075316 0.000000 3 C 1.406727 2.137824 0.000000 4 H 2.159456 3.092969 1.076380 0.000000 5 C 1.361476 2.091760 2.442851 2.715450 0.000000 6 H 2.130145 2.426187 3.415405 3.782505 1.073207 7 H 2.132924 3.067114 2.711264 2.535695 1.088511 8 H 2.170373 2.482668 1.072288 1.840891 3.406139 9 H 3.707781 4.229865 2.751957 2.624953 4.456600 10 C 2.851259 3.421757 2.200004 2.193775 3.481545 11 H 2.504018 2.758322 2.235475 2.688167 3.312739 12 C 2.949650 3.793079 2.563645 2.126534 3.008560 13 H 3.804263 4.730446 3.194869 2.432822 3.775492 14 C 2.702787 3.519965 2.969810 2.735484 2.199992 15 H 2.314359 2.870871 3.023974 3.167443 1.818288 16 H 3.413308 4.289376 3.728136 3.312056 2.548724 6 7 8 9 10 6 H 0.000000 7 H 1.850338 0.000000 8 H 4.294203 3.771751 0.000000 9 H 5.340050 4.475182 2.768335 0.000000 10 C 4.315039 3.567739 2.548884 1.071486 0.000000 11 H 3.983311 3.717416 2.454606 1.831499 1.072355 12 C 3.846127 2.721542 3.327883 2.166954 1.404927 13 H 4.657121 3.225290 3.902609 2.469838 2.131733 14 C 2.803090 1.908317 3.927018 3.403839 2.440185 15 H 2.128436 2.071098 3.917002 3.783690 2.720041 16 H 3.010441 1.876215 4.752171 4.287133 3.408875 11 12 13 14 15 11 H 0.000000 12 C 2.160690 0.000000 13 H 3.089283 1.076045 0.000000 14 C 2.721554 1.360221 2.095670 0.000000 15 H 2.556206 2.137641 3.073413 1.086519 0.000000 16 H 3.785992 2.126358 2.429163 1.072418 1.841686 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 1.264429 -0.722196 -0.195463 2 1 0 1.740153 -1.250695 -1.002112 3 6 0 0.236934 -1.370995 0.513194 4 1 0 -0.288559 -0.856292 1.299026 5 6 0 1.680876 0.547674 0.064572 6 1 0 2.433082 1.026544 -0.532625 7 1 0 1.263190 1.108770 0.898578 8 1 0 0.010421 -2.406711 0.352618 9 1 0 -2.413533 -1.191389 -0.205158 10 6 0 -1.571040 -0.580065 -0.459265 11 1 0 -0.977402 -0.883343 -1.299243 12 6 0 -1.323476 0.638090 0.195433 13 1 0 -1.952552 0.897787 1.028917 14 6 0 -0.303401 1.478308 -0.126561 15 1 0 0.361799 1.267283 -0.959328 16 1 0 -0.082532 2.343152 0.467865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9343989 3.5544437 2.3468278 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 230.1390890794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.529183691 A.U. after 13 cycles Convg = 0.7891D-08 -V/T = 2.0011 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 0.004239010 -0.033151669 0.002191746 2 1 0.001998559 0.002370843 0.000303683 3 6 0.008885689 0.032286464 -0.012591531 4 1 0.002606859 -0.034761947 0.011700496 5 6 0.018669980 -0.026470316 -0.013811737 6 1 -0.000302326 0.003827439 -0.000746387 7 1 -0.002893420 -0.032338361 0.023020722 8 1 -0.001524127 -0.009519906 -0.000163210 9 1 0.000440624 -0.002327615 -0.000564654 10 6 -0.015504224 -0.039169359 0.019383163 11 1 -0.000191522 0.026744813 -0.005088602 12 6 -0.014359568 0.033076740 0.000656015 13 1 0.001172321 -0.002655166 0.000095854 14 6 0.000339325 0.031772020 0.001422236 15 1 -0.003053513 0.040322188 -0.023913871 16 1 -0.000523666 0.009993832 -0.001893922 ------------------------------------------------------------------- Cartesian Forces: Max 0.040322188 RMS 0.017214892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026280711 RMS 0.006497178 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 --- 0.00416 0.01055 0.01146 0.01178 0.01304 Eigenvalues --- 0.01517 0.01704 0.01879 0.01885 0.02227 Eigenvalues --- 0.02438 0.02504 0.02622 0.02972 0.03965 Eigenvalues --- 0.04090 0.05094 0.05865 0.06888 0.07812 Eigenvalues --- 0.08931 0.09106 0.09903 0.10911 0.12791 Eigenvalues --- 0.13225 0.25418 0.25701 0.28734 0.29860 Eigenvalues --- 0.34656 0.38161 0.38997 0.39902 0.40189 Eigenvalues --- 0.40254 0.40314 0.40956 0.44284 0.51694 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D30 D10 D40 D31 D32 1 0.22078 -0.21238 -0.21136 0.20588 0.20216 D33 D41 D20 D11 D9 1 0.18725 -0.18499 0.18277 -0.18172 -0.17439 RFO step: Lambda0=1.058146555D-02 Lambda=-4.53451694D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.05262124 RMS(Int)= 0.00204006 Iteration 2 RMS(Cart)= 0.00189622 RMS(Int)= 0.00091118 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00091118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091118 Iteration 1 RMS(Cart)= 0.00011518 RMS(Int)= 0.00014174 Iteration 2 RMS(Cart)= 0.00006116 RMS(Int)= 0.00015829 Iteration 3 RMS(Cart)= 0.00003272 RMS(Int)= 0.00017856 Iteration 4 RMS(Cart)= 0.00001764 RMS(Int)= 0.00019189 Iteration 5 RMS(Cart)= 0.00000959 RMS(Int)= 0.00019971 Iteration 6 RMS(Cart)= 0.00000526 RMS(Int)= 0.00020415 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00020664 Iteration 8 RMS(Cart)= 0.00000162 RMS(Int)= 0.00020802 Iteration 9 RMS(Cart)= 0.00000091 RMS(Int)= 0.00020880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03205 0.00052 0.00000 -0.00018 -0.00018 2.03187 R2 2.65833 -0.01120 0.00000 -0.00112 -0.00088 2.65745 R3 2.57282 -0.00926 0.00000 -0.00948 -0.00830 2.56451 R4 4.37350 0.02128 0.00000 0.16479 0.16295 4.53645 R5 2.03406 -0.01183 0.00000 -0.00681 -0.00609 2.02797 R6 2.02633 -0.00025 0.00000 -0.00041 -0.00041 2.02592 R7 4.15740 -0.01139 0.00000 0.00000 0.00000 4.15741 R8 4.22443 0.01049 0.00000 0.11249 0.11314 4.33758 R9 4.14563 0.00121 0.00000 0.09056 0.09068 4.23632 R10 4.01857 0.01922 0.00000 0.01097 0.01067 4.02923 R11 2.02807 0.00009 0.00000 0.00112 0.00112 2.02919 R12 2.05699 -0.01353 0.00000 -0.01779 -0.01598 2.04101 R13 4.15738 0.00991 0.00000 0.00000 0.00000 4.15738 R14 3.43607 0.02184 0.00000 -0.00274 0.00032 3.43639 R15 3.60620 0.02628 0.00000 0.06480 0.06560 3.67179 R16 2.02481 0.00026 0.00000 -0.00017 -0.00017 2.02464 R17 2.02646 -0.00740 0.00000 -0.00596 -0.00544 2.02102 R18 2.65493 -0.00193 0.00000 0.00609 0.00701 2.66193 R19 2.03343 0.00023 0.00000 0.00030 0.00030 2.03374 R20 2.57044 -0.01158 0.00000 -0.00760 -0.00748 2.56296 R21 2.05322 -0.01769 0.00000 -0.01989 -0.01876 2.03446 R22 2.02658 -0.00034 0.00000 0.00035 0.00035 2.02692 A1 2.06503 -0.00124 0.00000 -0.00098 -0.00035 2.06468 A2 2.05597 0.00176 0.00000 0.01254 0.01222 2.06820 A3 1.92564 -0.00002 0.00000 0.02514 0.02548 1.95111 A4 2.16202 -0.00054 0.00000 -0.01194 -0.01252 2.14951 A5 1.85237 -0.00182 0.00000 0.00375 0.00176 1.85413 A6 2.09883 -0.00155 0.00000 -0.01695 -0.01657 2.08226 A7 2.12273 -0.00053 0.00000 0.00801 0.00846 2.13119 A8 1.78418 -0.00425 0.00000 -0.05026 -0.05224 1.73194 A9 1.45829 -0.00370 0.00000 -0.07293 -0.07297 1.38532 A10 2.05790 0.00151 0.00000 0.00484 0.00291 2.06082 A11 1.79507 0.00489 0.00000 0.02815 0.02596 1.82104 A12 1.67846 0.00369 0.00000 0.04779 0.04917 1.72763 A13 1.54533 0.00491 0.00000 0.09113 0.09133 1.63666 A14 1.76680 -0.00322 0.00000 -0.00259 -0.00442 1.76238 A15 2.12268 -0.00297 0.00000 -0.01178 -0.01136 2.11131 A16 2.10569 0.00610 0.00000 0.01491 0.01457 2.12027 A17 1.67305 0.00391 0.00000 0.03247 0.03108 1.70412 A18 2.05477 -0.00318 0.00000 -0.00362 -0.00496 2.04981 A19 1.97694 -0.00580 0.00000 -0.01406 -0.01378 1.96317 A20 1.58932 -0.00206 0.00000 -0.04508 -0.04343 1.54589 A21 1.51985 0.00195 0.00000 0.00517 0.00287 1.52272 A22 1.91371 -0.00686 0.00000 0.00397 0.00445 1.91815 A23 1.53171 0.00695 0.00000 -0.00061 -0.00207 1.52963 A24 1.76986 -0.00498 0.00000 0.04246 0.04303 1.81288 A25 1.84271 0.00896 0.00000 0.04148 0.03989 1.88260 A26 2.04843 -0.00136 0.00000 -0.00328 -0.00506 2.04337 A27 2.12084 -0.00233 0.00000 0.00315 0.00302 2.12386 A28 2.10911 0.00250 0.00000 -0.00657 -0.00686 2.10225 A29 1.62296 -0.00113 0.00000 -0.03349 -0.03260 1.59035 A30 1.76396 0.00384 0.00000 -0.02494 -0.02655 1.73741 A31 2.05692 0.00226 0.00000 -0.00367 -0.00321 2.05370 A32 2.16207 -0.00253 0.00000 0.00382 0.00346 2.16553 A33 2.06316 0.00014 0.00000 -0.00143 -0.00196 2.06120 A34 1.97636 -0.00937 0.00000 -0.01559 -0.01791 1.95845 A35 1.67823 0.00448 0.00000 0.02898 0.02927 1.70749 A36 1.94858 -0.00744 0.00000 0.03027 0.02931 1.97789 A37 1.44197 0.00018 0.00000 -0.02602 -0.02714 1.41483 A38 1.25490 0.00844 0.00000 0.00654 0.00789 1.26279 A39 2.11835 -0.00176 0.00000 0.00826 0.00858 2.12693 A40 2.11927 0.00102 0.00000 -0.00688 -0.00621 2.11306 A41 2.04359 0.00080 0.00000 -0.00063 -0.00172 2.04187 A42 1.72416 0.00069 0.00000 -0.04520 -0.04607 1.67809 D1 -3.09665 -0.00387 0.00000 0.02176 0.02201 -3.07464 D2 0.13955 0.00327 0.00000 0.07346 0.07338 0.21292 D3 -1.69692 0.00187 0.00000 0.04620 0.04606 -1.65086 D4 -1.33142 -0.00032 0.00000 0.01262 0.01224 -1.31918 D5 0.02567 -0.00540 0.00000 -0.00236 -0.00243 0.02324 D6 -3.02132 0.00174 0.00000 0.04935 0.04894 -2.97239 D7 1.42540 0.00035 0.00000 0.02208 0.02161 1.44702 D8 1.79090 -0.00185 0.00000 -0.01150 -0.01220 1.77870 D9 -0.92333 -0.00635 0.00000 0.05809 0.05783 -0.86550 D10 2.31286 0.00080 0.00000 0.10979 0.10920 2.42206 D11 0.47639 -0.00060 0.00000 0.08253 0.08188 0.55828 D12 0.84189 -0.00280 0.00000 0.04895 0.04807 0.88996 D13 0.03818 -0.00080 0.00000 0.00108 0.00141 0.03959 D14 -3.09289 0.00454 0.00000 0.05708 0.05695 -3.03594 D15 2.16706 -0.00663 0.00000 0.00280 0.00245 2.16951 D16 -3.08423 0.00075 0.00000 0.02522 0.02603 -3.05820 D17 0.06788 0.00610 0.00000 0.08121 0.08157 0.14945 D18 -0.95535 -0.00508 0.00000 0.02694 0.02706 -0.92829 D19 2.85230 -0.00095 0.00000 -0.06154 -0.06238 2.78992 D20 0.59506 0.00193 0.00000 -0.08002 -0.08106 0.51400 D21 1.17304 0.00336 0.00000 0.01302 0.01229 1.18533 D22 -2.05970 -0.00362 0.00000 -0.03657 -0.03666 -2.09636 D23 -0.39750 0.00522 0.00000 0.08652 0.08692 -0.31058 D24 2.86613 -0.00048 0.00000 -0.07821 -0.07790 2.78823 D25 -1.27403 -0.00147 0.00000 -0.07432 -0.07466 -1.34869 D26 0.69726 0.00002 0.00000 -0.08875 -0.08742 0.60984 D27 2.84028 -0.00097 0.00000 -0.08487 -0.08417 2.75611 D28 2.92277 -0.00376 0.00000 -0.08685 -0.08809 2.83468 D29 -1.27462 -0.00325 0.00000 -0.10110 -0.10132 -1.37594 D30 0.50361 0.00339 0.00000 -0.09731 -0.09744 0.40618 D31 2.73935 0.00299 0.00000 -0.09460 -0.09509 2.64425 D32 2.74041 -0.00038 0.00000 -0.09747 -0.09801 2.64240 D33 -1.30705 -0.00079 0.00000 -0.09476 -0.09566 -1.40271 D34 -1.84953 0.00852 0.00000 0.05171 0.05195 -1.79758 D35 1.24209 0.00528 0.00000 0.02089 0.02057 1.26266 D36 0.10105 0.00437 0.00000 0.05667 0.05652 0.15758 D37 -3.09050 0.00113 0.00000 0.02586 0.02514 -3.06537 D38 3.13476 -0.00904 0.00000 -0.01851 -0.01792 3.11684 D39 -0.05680 -0.01228 0.00000 -0.04932 -0.04931 -0.10610 D40 0.31636 -0.00385 0.00000 0.09997 0.09839 0.41475 D41 -0.24394 0.00359 0.00000 0.10094 0.10162 -0.14232 D42 1.40703 -0.00176 0.00000 0.09150 0.09034 1.49737 D43 -1.66496 -0.00280 0.00000 0.07825 0.07783 -1.58713 D44 -1.03833 0.00027 0.00000 0.07694 0.07647 -0.96186 D45 -1.59863 0.00772 0.00000 0.07791 0.07970 -1.51893 D46 0.05234 0.00236 0.00000 0.06847 0.06842 0.12075 D47 -3.01965 0.00132 0.00000 0.05522 0.05590 -2.96375 D48 2.05313 -0.00292 0.00000 0.04596 0.04492 2.09805 D49 1.49283 0.00452 0.00000 0.04694 0.04815 1.54098 D50 -3.13939 -0.00083 0.00000 0.03749 0.03687 -3.10252 D51 0.07181 -0.00187 0.00000 0.02425 0.02436 0.09617 D52 0.85342 -0.00678 0.00000 0.01828 0.01683 0.87024 D53 -1.08205 0.00202 0.00000 -0.00237 -0.00202 -1.08407 D54 1.99283 0.00303 0.00000 0.01006 0.00981 2.00264 Item Value Threshold Converged? Maximum Force 0.022088 0.000450 NO RMS Force 0.006189 0.000300 NO Maximum Displacement 0.179277 0.001800 NO RMS Displacement 0.053150 0.001200 NO Predicted change in Energy=-1.119469D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068787 -0.013856 0.020112 2 1 0 0.201335 0.024177 1.086453 3 6 0 1.214915 -0.076651 -0.792304 4 1 0 1.104260 -0.052629 -1.859471 5 6 0 -1.191766 0.050574 -0.478410 6 1 0 -2.037446 0.173873 0.171722 7 1 0 -1.388892 -0.079936 -1.532274 8 1 0 2.187874 -0.279459 -0.390359 9 1 0 2.466623 2.263246 -1.534445 10 6 0 1.460714 2.066890 -1.222230 11 1 0 1.254197 2.133785 -0.175014 12 6 0 0.408816 1.941790 -2.150731 13 1 0 0.666108 1.901510 -3.194953 14 6 0 -0.892927 1.778557 -1.806840 15 1 0 -1.222949 1.842883 -0.784102 16 1 0 -1.632377 1.527306 -2.542068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075220 0.000000 3 C 1.406262 2.137110 0.000000 4 H 2.146286 3.082149 1.073157 0.000000 5 C 1.357082 2.095286 2.430398 2.681365 0.000000 6 H 2.120011 2.423072 3.401465 3.747982 1.073801 7 H 2.130516 3.065517 2.706913 2.514679 1.080056 8 H 2.174756 2.493894 1.072073 1.839554 3.396858 9 H 3.653964 4.124811 2.755478 2.706464 4.403969 10 C 2.794705 3.329975 2.200004 2.241762 3.413862 11 H 2.460819 2.673998 2.295346 2.764106 3.227158 12 C 2.941552 3.768242 2.563050 2.132178 2.989184 13 H 3.789731 4.697960 3.160226 2.407104 3.775880 14 C 2.734116 3.556178 2.985645 2.710124 2.199990 15 H 2.400587 2.972414 3.102879 3.188304 1.818458 16 H 3.440044 4.334520 3.706943 3.232850 2.575570 6 7 8 9 10 6 H 0.000000 7 H 1.840827 0.000000 8 H 4.286581 3.759925 0.000000 9 H 5.250059 4.511707 2.802139 0.000000 10 C 4.214705 3.581235 2.593477 1.071394 0.000000 11 H 3.846608 3.705217 2.596512 1.826141 1.069479 12 C 3.808349 2.775180 3.346327 2.172029 1.408635 13 H 4.650638 3.303582 3.864990 2.475882 2.133163 14 C 2.792784 1.943030 3.966507 3.405245 2.442239 15 H 2.088684 2.069911 4.036468 3.788490 2.728403 16 H 3.059497 1.913686 4.742212 4.284707 3.405927 11 12 13 14 15 11 H 0.000000 12 C 2.157541 0.000000 13 H 3.085422 1.076206 0.000000 14 C 2.720143 1.356260 2.091067 0.000000 15 H 2.567462 2.130755 3.063360 1.076590 0.000000 16 H 3.781940 2.119295 2.418537 1.072602 1.832394 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 1.279404 -0.683894 -0.198610 2 1 0 1.742520 -1.210125 -1.013904 3 6 0 0.298270 -1.352628 0.554877 4 1 0 -0.218505 -0.823138 1.332213 5 6 0 1.633266 0.607378 0.022905 6 1 0 2.331882 1.107181 -0.621440 7 1 0 1.272681 1.151353 0.883481 8 1 0 0.137228 -2.409207 0.470935 9 1 0 -2.319574 -1.306576 -0.303863 10 6 0 -1.498805 -0.646301 -0.499468 11 1 0 -0.888122 -0.867241 -1.349195 12 6 0 -1.351191 0.574464 0.187698 13 1 0 -2.004742 0.760355 1.022285 14 6 0 -0.381713 1.484491 -0.079516 15 1 0 0.282372 1.377231 -0.920070 16 1 0 -0.211123 2.319108 0.572243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8628177 3.5989331 2.3786790 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 230.4027850643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.540269113 A.U. after 13 cycles Convg = 0.3435D-08 -V/T = 2.0010 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 0.002799557 -0.030641839 0.001988308 2 1 0.001079679 0.002460377 0.000083412 3 6 0.010684156 0.037956874 -0.010352343 4 1 0.002906001 -0.031782966 0.007964619 5 6 0.014191998 -0.028819651 -0.004915856 6 1 -0.000781044 0.002826914 -0.001342388 7 1 -0.002378095 -0.027673992 0.018187547 8 1 -0.001685735 -0.006967271 0.000187949 9 1 0.000368460 -0.002112613 -0.001295537 10 6 -0.014200546 -0.041831727 0.015354574 11 1 -0.000166602 0.023160393 -0.002842695 12 6 -0.010434662 0.030167493 -0.000175372 13 1 0.001249080 -0.002991696 0.000276753 14 6 0.001082729 0.029591808 -0.003976583 15 1 -0.003661686 0.037607337 -0.017321069 16 1 -0.001053290 0.009050560 -0.001821319 ------------------------------------------------------------------- Cartesian Forces: Max 0.041831727 RMS 0.016070617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023742948 RMS 0.005634277 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 --- 0.00481 0.01045 0.01146 0.01196 0.01291 Eigenvalues --- 0.01522 0.01701 0.01863 0.01908 0.02218 Eigenvalues --- 0.02429 0.02501 0.02616 0.02971 0.03924 Eigenvalues --- 0.04083 0.05037 0.05816 0.06824 0.07762 Eigenvalues --- 0.08879 0.09001 0.09857 0.10838 0.12708 Eigenvalues --- 0.13108 0.25337 0.25571 0.28639 0.29719 Eigenvalues --- 0.34438 0.38052 0.38995 0.39900 0.40178 Eigenvalues --- 0.40233 0.40310 0.40822 0.43937 0.51433 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D30 D10 D32 D31 D40 1 0.22545 -0.21572 0.20980 0.20937 -0.20112 D33 R10 D9 D20 D41 1 0.19372 0.18659 -0.18363 0.18275 -0.18252 RFO step: Lambda0=1.447887534D-02 Lambda=-3.76238586D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.05367080 RMS(Int)= 0.00219306 Iteration 2 RMS(Cart)= 0.00198949 RMS(Int)= 0.00100022 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00100022 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100022 Iteration 1 RMS(Cart)= 0.00014535 RMS(Int)= 0.00018554 Iteration 2 RMS(Cart)= 0.00007827 RMS(Int)= 0.00020714 Iteration 3 RMS(Cart)= 0.00004250 RMS(Int)= 0.00023408 Iteration 4 RMS(Cart)= 0.00002328 RMS(Int)= 0.00025210 Iteration 5 RMS(Cart)= 0.00001286 RMS(Int)= 0.00026286 Iteration 6 RMS(Cart)= 0.00000716 RMS(Int)= 0.00026906 Iteration 7 RMS(Cart)= 0.00000401 RMS(Int)= 0.00027259 Iteration 8 RMS(Cart)= 0.00000226 RMS(Int)= 0.00027458 Iteration 9 RMS(Cart)= 0.00000128 RMS(Int)= 0.00027571 Iteration 10 RMS(Cart)= 0.00000073 RMS(Int)= 0.00027634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03187 0.00030 0.00000 -0.00025 -0.00025 2.03162 R2 2.65745 -0.00699 0.00000 -0.00066 -0.00028 2.65717 R3 2.56451 -0.00663 0.00000 -0.00490 -0.00333 2.56118 R4 4.53645 0.01769 0.00000 0.18087 0.17886 4.71532 R5 2.02797 -0.00816 0.00000 -0.00402 -0.00322 2.02475 R6 2.02592 -0.00014 0.00000 -0.00035 -0.00035 2.02557 R7 4.15741 -0.01309 0.00000 0.00000 0.00000 4.15741 R8 4.33758 0.00747 0.00000 0.09590 0.09649 4.43407 R9 4.23632 -0.00075 0.00000 0.07440 0.07442 4.31073 R10 4.02923 0.01639 0.00000 0.00216 0.00193 4.03117 R11 2.02919 0.00013 0.00000 0.00116 0.00116 2.03035 R12 2.04101 -0.00890 0.00000 -0.01124 -0.00885 2.03216 R13 4.15738 0.01159 0.00000 0.00000 0.00000 4.15738 R14 3.43639 0.02158 0.00000 0.01192 0.01547 3.45186 R15 3.67179 0.02374 0.00000 0.06142 0.06258 3.73437 R16 2.02464 0.00034 0.00000 0.00022 0.00022 2.02487 R17 2.02102 -0.00465 0.00000 -0.00326 -0.00281 2.01822 R18 2.66193 -0.00174 0.00000 0.00259 0.00344 2.66537 R19 2.03374 0.00014 0.00000 0.00027 0.00027 2.03400 R20 2.56296 -0.00779 0.00000 -0.00352 -0.00347 2.55949 R21 2.03446 -0.01136 0.00000 -0.01337 -0.01165 2.02281 R22 2.02692 -0.00015 0.00000 0.00089 0.00089 2.02781 A1 2.06468 -0.00087 0.00000 -0.00230 -0.00167 2.06301 A2 2.06820 0.00076 0.00000 0.01068 0.01026 2.07846 A3 1.95111 -0.00099 0.00000 0.02731 0.02776 1.97887 A4 2.14951 0.00005 0.00000 -0.00952 -0.01015 2.13935 A5 1.85413 -0.00160 0.00000 -0.00147 -0.00355 1.85058 A6 2.08226 -0.00080 0.00000 -0.01774 -0.01751 2.06474 A7 2.13119 -0.00089 0.00000 0.00881 0.00928 2.14047 A8 1.73194 -0.00290 0.00000 -0.04765 -0.04944 1.68250 A9 1.38532 -0.00275 0.00000 -0.06681 -0.06692 1.31840 A10 2.06082 0.00080 0.00000 0.00221 0.00028 2.06110 A11 1.82104 0.00510 0.00000 0.01709 0.01499 1.83603 A12 1.72763 0.00282 0.00000 0.05487 0.05613 1.78375 A13 1.63666 0.00358 0.00000 0.09459 0.09468 1.73134 A14 1.76238 -0.00415 0.00000 -0.00001 -0.00179 1.76059 A15 2.11131 -0.00178 0.00000 -0.01214 -0.01157 2.09975 A16 2.12027 0.00385 0.00000 0.01282 0.01238 2.13264 A17 1.70412 0.00223 0.00000 0.02982 0.02812 1.73225 A18 2.04981 -0.00227 0.00000 -0.00366 -0.00491 2.04489 A19 1.96317 -0.00453 0.00000 -0.01137 -0.01125 1.95192 A20 1.54589 -0.00128 0.00000 -0.04413 -0.04170 1.50419 A21 1.52272 0.00200 0.00000 -0.00313 -0.00607 1.51665 A22 1.91815 -0.00612 0.00000 0.01015 0.01063 1.92878 A23 1.52963 0.00665 0.00000 -0.00075 -0.00211 1.52753 A24 1.81288 -0.00490 0.00000 0.04751 0.04798 1.86086 A25 1.88260 0.00900 0.00000 0.03029 0.02875 1.91135 A26 2.04337 -0.00100 0.00000 -0.00410 -0.00585 2.03752 A27 2.12386 -0.00241 0.00000 0.00253 0.00241 2.12628 A28 2.10225 0.00146 0.00000 -0.00937 -0.00952 2.09273 A29 1.59035 -0.00137 0.00000 -0.02689 -0.02600 1.56435 A30 1.73741 0.00416 0.00000 -0.03200 -0.03354 1.70386 A31 2.05370 0.00188 0.00000 -0.00514 -0.00474 2.04896 A32 2.16553 -0.00237 0.00000 0.00591 0.00545 2.17098 A33 2.06120 0.00028 0.00000 -0.00312 -0.00362 2.05758 A34 1.95845 -0.00783 0.00000 -0.01546 -0.01785 1.94060 A35 1.70749 0.00360 0.00000 0.03458 0.03476 1.74226 A36 1.97789 -0.00707 0.00000 0.03496 0.03363 2.01152 A37 1.41483 0.00085 0.00000 -0.02572 -0.02718 1.38765 A38 1.26279 0.00718 0.00000 0.01219 0.01397 1.27675 A39 2.12693 -0.00136 0.00000 0.01479 0.01514 2.14206 A40 2.11306 0.00084 0.00000 -0.00991 -0.00928 2.10378 A41 2.04187 0.00056 0.00000 -0.00357 -0.00489 2.03698 A42 1.67809 -0.00005 0.00000 -0.05737 -0.05796 1.62013 D1 -3.07464 -0.00426 0.00000 0.02567 0.02591 -3.04873 D2 0.21292 0.00294 0.00000 0.08019 0.08020 0.29313 D3 -1.65086 0.00183 0.00000 0.04290 0.04280 -1.60806 D4 -1.31918 0.00020 0.00000 0.01104 0.01065 -1.30853 D5 0.02324 -0.00577 0.00000 -0.00499 -0.00504 0.01819 D6 -2.97239 0.00142 0.00000 0.04954 0.04925 -2.92314 D7 1.44702 0.00031 0.00000 0.01224 0.01185 1.45886 D8 1.77870 -0.00132 0.00000 -0.01961 -0.02031 1.75839 D9 -0.86550 -0.00769 0.00000 0.05995 0.05962 -0.80588 D10 2.42206 -0.00049 0.00000 0.11448 0.11391 2.53597 D11 0.55828 -0.00161 0.00000 0.07718 0.07651 0.63478 D12 0.88996 -0.00323 0.00000 0.04533 0.04435 0.93431 D13 0.03959 -0.00045 0.00000 0.00301 0.00363 0.04322 D14 -3.03594 0.00332 0.00000 0.05773 0.05746 -2.97847 D15 2.16951 -0.00544 0.00000 0.00556 0.00514 2.17465 D16 -3.05820 0.00111 0.00000 0.03403 0.03514 -3.02306 D17 0.14945 0.00488 0.00000 0.08875 0.08897 0.23842 D18 -0.92829 -0.00388 0.00000 0.03658 0.03665 -0.89164 D19 2.78992 -0.00088 0.00000 -0.06487 -0.06575 2.72417 D20 0.51400 0.00220 0.00000 -0.08048 -0.08131 0.43269 D21 1.18533 0.00376 0.00000 0.01280 0.01212 1.19745 D22 -2.09636 -0.00328 0.00000 -0.03890 -0.03882 -2.13518 D23 -0.31058 0.00437 0.00000 0.08524 0.08542 -0.22516 D24 2.78823 -0.00034 0.00000 -0.07383 -0.07359 2.71464 D25 -1.34869 -0.00138 0.00000 -0.06952 -0.06983 -1.41852 D26 0.60984 0.00063 0.00000 -0.08548 -0.08416 0.52568 D27 2.75611 -0.00041 0.00000 -0.08117 -0.08041 2.67570 D28 2.83468 -0.00326 0.00000 -0.08798 -0.08908 2.74560 D29 -1.37594 -0.00278 0.00000 -0.10027 -0.10030 -1.47625 D30 0.40618 0.00353 0.00000 -0.10435 -0.10428 0.30189 D31 2.64425 0.00290 0.00000 -0.10210 -0.10260 2.54166 D32 2.64240 0.00057 0.00000 -0.10561 -0.10597 2.53642 D33 -1.40271 -0.00005 0.00000 -0.10335 -0.10429 -1.50700 D34 -1.79758 0.00758 0.00000 0.04602 0.04620 -1.75138 D35 1.26266 0.00451 0.00000 0.01118 0.01074 1.27340 D36 0.15758 0.00411 0.00000 0.05817 0.05803 0.21561 D37 -3.06537 0.00104 0.00000 0.02332 0.02257 -3.04280 D38 3.11684 -0.00882 0.00000 -0.01435 -0.01374 3.10310 D39 -0.10610 -0.01189 0.00000 -0.04920 -0.04919 -0.15530 D40 0.41475 -0.00373 0.00000 0.09818 0.09627 0.51102 D41 -0.14232 0.00253 0.00000 0.10165 0.10253 -0.03979 D42 1.49737 -0.00165 0.00000 0.09884 0.09747 1.59484 D43 -1.58713 -0.00263 0.00000 0.07099 0.07049 -1.51664 D44 -0.96186 0.00008 0.00000 0.08364 0.08296 -0.87891 D45 -1.51893 0.00633 0.00000 0.08710 0.08922 -1.42971 D46 0.12075 0.00215 0.00000 0.08429 0.08416 0.20491 D47 -2.96375 0.00117 0.00000 0.05645 0.05718 -2.90657 D48 2.09805 -0.00293 0.00000 0.04856 0.04730 2.14535 D49 1.54098 0.00332 0.00000 0.05203 0.05356 1.59454 D50 -3.10252 -0.00086 0.00000 0.04922 0.04850 -3.05402 D51 0.09617 -0.00184 0.00000 0.02137 0.02152 0.11768 D52 0.87024 -0.00579 0.00000 0.01683 0.01452 0.88476 D53 -1.08407 0.00215 0.00000 -0.01002 -0.00986 -1.09393 D54 2.00264 0.00311 0.00000 0.01651 0.01598 2.01863 Item Value Threshold Converged? Maximum Force 0.018758 0.000450 NO RMS Force 0.005107 0.000300 NO Maximum Displacement 0.175032 0.001800 NO RMS Displacement 0.054161 0.001200 NO Predicted change in Energy=-7.442637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100704 -0.012894 0.018904 2 1 0 0.273124 0.043022 1.078599 3 6 0 1.216613 -0.099043 -0.832264 4 1 0 1.051950 -0.067454 -1.890518 5 6 0 -1.167556 0.087029 -0.448446 6 1 0 -1.983089 0.259935 0.229331 7 1 0 -1.416334 -0.107645 -1.476377 8 1 0 2.191850 -0.372082 -0.481119 9 1 0 2.442644 2.302071 -1.441873 10 6 0 1.433420 2.063722 -1.172062 11 1 0 1.181447 2.141765 -0.137156 12 6 0 0.411764 1.952305 -2.138076 13 1 0 0.709594 1.912696 -3.171641 14 6 0 -0.897626 1.762586 -1.848306 15 1 0 -1.291701 1.862805 -0.858119 16 1 0 -1.589532 1.473242 -2.615790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075086 0.000000 3 C 1.406116 2.135825 0.000000 4 H 2.133949 3.071552 1.071454 0.000000 5 C 1.355317 2.099849 2.422024 2.651347 0.000000 6 H 2.112086 2.420497 3.390271 3.716504 1.074417 7 H 2.132193 3.066736 2.710602 2.503108 1.075374 8 H 2.179892 2.507297 1.071886 1.838090 3.390790 9 H 3.602445 4.020310 2.764076 2.783875 4.350500 10 C 2.739867 3.239597 2.200005 2.281142 3.346045 11 H 2.415558 2.589948 2.346408 2.823419 3.136345 12 C 2.934507 3.743205 2.561436 2.133202 2.971256 13 H 3.776006 4.663767 3.126794 2.383165 3.777901 14 C 2.763235 3.590868 2.994663 2.674261 2.199991 15 H 2.495237 3.084018 3.184517 3.206937 1.826643 16 H 3.465128 4.377617 3.677974 3.142799 2.607112 6 7 8 9 10 6 H 0.000000 7 H 1.834602 0.000000 8 H 4.281857 3.752260 0.000000 9 H 5.152703 4.549684 2.852549 0.000000 10 C 4.109755 3.595628 2.643059 1.071512 0.000000 11 H 3.699985 3.688065 2.731053 1.821702 1.067994 12 C 3.768827 2.832523 3.364073 2.175203 1.410453 13 H 4.642065 3.387516 3.828341 2.479349 2.131912 14 C 2.784379 1.976146 3.996357 3.407878 2.445765 15 H 2.056638 2.068925 4.155956 3.805135 2.750493 16 H 3.117967 1.956391 4.718144 4.280593 3.401655 11 12 13 14 15 11 H 0.000000 12 C 2.152205 0.000000 13 H 3.079483 1.076349 0.000000 14 C 2.719257 1.354423 2.087319 0.000000 15 H 2.591152 2.132626 3.059420 1.070425 0.000000 16 H 3.777416 2.112557 2.405840 1.073073 1.824793 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 1.300096 -0.635452 -0.197958 2 1 0 1.756081 -1.159107 -1.018733 3 6 0 0.367609 -1.326865 0.595501 4 1 0 -0.151850 -0.783324 1.358874 5 6 0 1.578041 0.678948 -0.019123 6 1 0 2.213722 1.197938 -0.712616 7 1 0 1.271601 1.214669 0.861517 8 1 0 0.285235 -2.395576 0.591949 9 1 0 -2.207602 -1.430104 -0.403373 10 6 0 -1.417299 -0.719165 -0.538000 11 1 0 -0.788889 -0.854931 -1.390807 12 6 0 -1.381234 0.496918 0.175596 13 1 0 -2.057264 0.603961 1.006290 14 6 0 -0.471413 1.478665 -0.031434 15 1 0 0.184696 1.490773 -0.877119 16 1 0 -0.360527 2.277402 0.676527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8023673 3.6344955 2.4118777 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 230.6139025546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.547623079 A.U. after 13 cycles Convg = 0.4214D-08 -V/T = 2.0010 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 0.000989202 -0.027987632 0.001093460 2 1 0.000197021 0.002485838 0.000005765 3 6 0.010556529 0.040320319 -0.008307019 4 1 0.003303552 -0.029043708 0.005458021 5 6 0.011440762 -0.030223731 0.001832320 6 1 -0.001282502 0.001759462 -0.001813829 7 1 -0.001704002 -0.023538083 0.015079856 8 1 -0.001526724 -0.004150697 0.000909264 9 1 0.000345891 -0.002157111 -0.002009690 10 6 -0.012696130 -0.041379458 0.011820074 11 1 0.000203101 0.019671682 -0.001409090 12 6 -0.007607955 0.026878116 -0.001076642 13 1 0.001192139 -0.003442210 0.000365898 14 6 0.001550729 0.027718871 -0.007134440 15 1 -0.003369207 0.034909453 -0.013165245 16 1 -0.001592407 0.008178888 -0.001648702 ------------------------------------------------------------------- Cartesian Forces: Max 0.041379458 RMS 0.015031627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021439461 RMS 0.005037755 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 --- 0.00569 0.01017 0.01145 0.01213 0.01273 Eigenvalues --- 0.01521 0.01692 0.01844 0.01922 0.02209 Eigenvalues --- 0.02411 0.02497 0.02606 0.02973 0.03872 Eigenvalues --- 0.04066 0.04950 0.05753 0.06733 0.07684 Eigenvalues --- 0.08808 0.08848 0.09787 0.10733 0.12568 Eigenvalues --- 0.12947 0.25175 0.25409 0.28502 0.29538 Eigenvalues --- 0.34149 0.37853 0.38991 0.39896 0.40127 Eigenvalues --- 0.40212 0.40304 0.40657 0.43469 0.51076 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D30 D32 D31 D10 D33 1 0.22871 0.21546 0.21410 -0.21226 0.20085 R10 D9 D40 D41 D20 1 0.19939 -0.19040 -0.18972 -0.18249 0.17865 RFO step: Lambda0=1.802755554D-02 Lambda=-3.11528805D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.05406551 RMS(Int)= 0.00235472 Iteration 2 RMS(Cart)= 0.00206868 RMS(Int)= 0.00109873 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00109872 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109872 Iteration 1 RMS(Cart)= 0.00017019 RMS(Int)= 0.00022502 Iteration 2 RMS(Cart)= 0.00009301 RMS(Int)= 0.00025115 Iteration 3 RMS(Cart)= 0.00005126 RMS(Int)= 0.00028425 Iteration 4 RMS(Cart)= 0.00002847 RMS(Int)= 0.00030673 Iteration 5 RMS(Cart)= 0.00001593 RMS(Int)= 0.00032033 Iteration 6 RMS(Cart)= 0.00000896 RMS(Int)= 0.00032825 Iteration 7 RMS(Cart)= 0.00000507 RMS(Int)= 0.00033280 Iteration 8 RMS(Cart)= 0.00000288 RMS(Int)= 0.00033541 Iteration 9 RMS(Cart)= 0.00000164 RMS(Int)= 0.00033689 Iteration 10 RMS(Cart)= 0.00000094 RMS(Int)= 0.00033773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03162 0.00017 0.00000 -0.00024 -0.00024 2.03138 R2 2.65717 -0.00415 0.00000 -0.00077 -0.00023 2.65695 R3 2.56118 -0.00526 0.00000 -0.00149 0.00055 2.56172 R4 4.71532 0.01436 0.00000 0.19779 0.19543 4.91075 R5 2.02475 -0.00553 0.00000 -0.00223 -0.00137 2.02339 R6 2.02557 -0.00003 0.00000 -0.00016 -0.00016 2.02541 R7 4.15741 -0.01386 0.00000 0.00000 0.00000 4.15741 R8 4.43407 0.00502 0.00000 0.07145 0.07188 4.50595 R9 4.31073 -0.00201 0.00000 0.05337 0.05326 4.36399 R10 4.03117 0.01400 0.00000 -0.00980 -0.00999 4.02118 R11 2.03035 0.00011 0.00000 0.00106 0.00106 2.03141 R12 2.03216 -0.00626 0.00000 -0.00796 -0.00500 2.02716 R13 4.15738 0.01267 0.00000 0.00000 0.00000 4.15738 R14 3.45186 0.02115 0.00000 0.03143 0.03550 3.48735 R15 3.73437 0.02144 0.00000 0.06047 0.06187 3.79625 R16 2.02487 0.00035 0.00000 0.00063 0.00063 2.02550 R17 2.01822 -0.00269 0.00000 -0.00159 -0.00120 2.01701 R18 2.66537 -0.00155 0.00000 -0.00082 0.00002 2.66539 R19 2.03400 0.00011 0.00000 0.00034 0.00034 2.03435 R20 2.55949 -0.00516 0.00000 -0.00018 -0.00020 2.55929 R21 2.02281 -0.00727 0.00000 -0.00966 -0.00741 2.01540 R22 2.02781 0.00000 0.00000 0.00133 0.00133 2.02914 A1 2.06301 -0.00057 0.00000 -0.00300 -0.00232 2.06068 A2 2.07846 -0.00010 0.00000 0.00842 0.00792 2.08637 A3 1.97887 -0.00168 0.00000 0.03153 0.03202 2.01089 A4 2.13935 0.00058 0.00000 -0.00782 -0.00864 2.13071 A5 1.85058 -0.00154 0.00000 -0.00955 -0.01165 1.83893 A6 2.06474 -0.00017 0.00000 -0.01800 -0.01789 2.04685 A7 2.14047 -0.00120 0.00000 0.00951 0.00990 2.15037 A8 1.68250 -0.00156 0.00000 -0.04188 -0.04337 1.63913 A9 1.31840 -0.00159 0.00000 -0.05739 -0.05760 1.26079 A10 2.06110 0.00019 0.00000 -0.00047 -0.00211 2.05899 A11 1.83603 0.00506 0.00000 0.00550 0.00375 1.83979 A12 1.78375 0.00179 0.00000 0.05709 0.05818 1.84194 A13 1.73134 0.00215 0.00000 0.09148 0.09154 1.82288 A14 1.76059 -0.00472 0.00000 0.00477 0.00317 1.76376 A15 2.09975 -0.00087 0.00000 -0.01275 -0.01200 2.08775 A16 2.13264 0.00211 0.00000 0.01025 0.00963 2.14227 A17 1.73225 0.00090 0.00000 0.02695 0.02502 1.75727 A18 2.04489 -0.00145 0.00000 -0.00300 -0.00419 2.04071 A19 1.95192 -0.00351 0.00000 -0.00742 -0.00756 1.94437 A20 1.50419 -0.00045 0.00000 -0.03815 -0.03477 1.46942 A21 1.51665 0.00198 0.00000 -0.01270 -0.01599 1.50066 A22 1.92878 -0.00546 0.00000 0.01356 0.01405 1.94283 A23 1.52753 0.00618 0.00000 -0.00083 -0.00204 1.52549 A24 1.86086 -0.00477 0.00000 0.04871 0.04910 1.90996 A25 1.91135 0.00859 0.00000 0.01642 0.01516 1.92651 A26 2.03752 -0.00083 0.00000 -0.00579 -0.00721 2.03031 A27 2.12628 -0.00240 0.00000 0.00137 0.00130 2.12758 A28 2.09273 0.00072 0.00000 -0.00841 -0.00828 2.08445 A29 1.56435 -0.00146 0.00000 -0.01918 -0.01835 1.54600 A30 1.70386 0.00420 0.00000 -0.04001 -0.04136 1.66250 A31 2.04896 0.00155 0.00000 -0.00732 -0.00703 2.04193 A32 2.17098 -0.00223 0.00000 0.00854 0.00794 2.17892 A33 2.05758 0.00039 0.00000 -0.00508 -0.00550 2.05208 A34 1.94060 -0.00639 0.00000 -0.01451 -0.01697 1.92363 A35 1.74226 0.00268 0.00000 0.03730 0.03732 1.77958 A36 2.01152 -0.00677 0.00000 0.03990 0.03799 2.04951 A37 1.38765 0.00143 0.00000 -0.02546 -0.02707 1.36058 A38 1.27675 0.00612 0.00000 0.01717 0.01941 1.29616 A39 2.14206 -0.00106 0.00000 0.01997 0.02019 2.16225 A40 2.10378 0.00067 0.00000 -0.01301 -0.01241 2.09136 A41 2.03698 0.00041 0.00000 -0.00594 -0.00745 2.02952 A42 1.62013 -0.00025 0.00000 -0.06846 -0.06864 1.55149 D1 -3.04873 -0.00447 0.00000 0.02981 0.03003 -3.01870 D2 0.29313 0.00246 0.00000 0.08257 0.08266 0.37579 D3 -1.60806 0.00177 0.00000 0.03883 0.03872 -1.56934 D4 -1.30853 0.00057 0.00000 0.01036 0.00999 -1.29854 D5 0.01819 -0.00594 0.00000 -0.00749 -0.00756 0.01063 D6 -2.92314 0.00100 0.00000 0.04527 0.04507 -2.87807 D7 1.45886 0.00031 0.00000 0.00152 0.00112 1.45999 D8 1.75839 -0.00089 0.00000 -0.02695 -0.02761 1.73078 D9 -0.80588 -0.00867 0.00000 0.06237 0.06190 -0.74398 D10 2.53597 -0.00173 0.00000 0.11512 0.11453 2.65050 D11 0.63478 -0.00243 0.00000 0.07138 0.07059 0.70537 D12 0.93431 -0.00362 0.00000 0.04291 0.04186 0.97617 D13 0.04322 -0.00020 0.00000 0.00540 0.00638 0.04960 D14 -2.97847 0.00208 0.00000 0.06119 0.06075 -2.91773 D15 2.17465 -0.00449 0.00000 0.01008 0.00962 2.18427 D16 -3.02306 0.00130 0.00000 0.04349 0.04494 -2.97812 D17 0.23842 0.00357 0.00000 0.09929 0.09931 0.33774 D18 -0.89164 -0.00300 0.00000 0.04817 0.04818 -0.84345 D19 2.72417 -0.00051 0.00000 -0.06546 -0.06646 2.65772 D20 0.43269 0.00281 0.00000 -0.07760 -0.07827 0.35442 D21 1.19745 0.00407 0.00000 0.01294 0.01236 1.20981 D22 -2.13518 -0.00270 0.00000 -0.03610 -0.03592 -2.17110 D23 -0.22516 0.00338 0.00000 0.07980 0.07973 -0.14543 D24 2.71464 0.00001 0.00000 -0.06761 -0.06743 2.64721 D25 -1.41852 -0.00106 0.00000 -0.06386 -0.06411 -1.48263 D26 0.52568 0.00131 0.00000 -0.07991 -0.07883 0.44685 D27 2.67570 0.00023 0.00000 -0.07616 -0.07550 2.60020 D28 2.74560 -0.00245 0.00000 -0.08702 -0.08790 2.65770 D29 -1.47625 -0.00200 0.00000 -0.09757 -0.09737 -1.57362 D30 0.30189 0.00391 0.00000 -0.11193 -0.11161 0.19029 D31 2.54166 0.00303 0.00000 -0.11159 -0.11207 2.42958 D32 2.53642 0.00161 0.00000 -0.11390 -0.11402 2.42241 D33 -1.50700 0.00073 0.00000 -0.11355 -0.11448 -1.62148 D34 -1.75138 0.00660 0.00000 0.03851 0.03861 -1.71277 D35 1.27340 0.00375 0.00000 -0.00162 -0.00217 1.27123 D36 0.21561 0.00361 0.00000 0.05448 0.05437 0.26998 D37 -3.04280 0.00075 0.00000 0.01435 0.01359 -3.02920 D38 3.10310 -0.00824 0.00000 -0.00646 -0.00588 3.09722 D39 -0.15530 -0.01109 0.00000 -0.04659 -0.04666 -0.20195 D40 0.51102 -0.00379 0.00000 0.09559 0.09328 0.60430 D41 -0.03979 0.00160 0.00000 0.10389 0.10496 0.06517 D42 1.59484 -0.00166 0.00000 0.10807 0.10654 1.70137 D43 -1.51664 -0.00252 0.00000 0.06628 0.06570 -1.45094 D44 -0.87891 -0.00034 0.00000 0.09168 0.09077 -0.78813 D45 -1.42971 0.00505 0.00000 0.09998 0.10245 -1.32727 D46 0.20491 0.00179 0.00000 0.10416 0.10403 0.30894 D47 -2.90657 0.00093 0.00000 0.06237 0.06319 -2.84338 D48 2.14535 -0.00313 0.00000 0.05123 0.04969 2.19504 D49 1.59454 0.00226 0.00000 0.05953 0.06137 1.65591 D50 -3.05402 -0.00100 0.00000 0.06371 0.06295 -2.99107 D51 0.11768 -0.00186 0.00000 0.02192 0.02211 0.13979 D52 0.88476 -0.00527 0.00000 0.01100 0.00778 0.89255 D53 -1.09393 0.00199 0.00000 -0.02225 -0.02225 -1.11619 D54 2.01863 0.00283 0.00000 0.01791 0.01716 2.03578 Item Value Threshold Converged? Maximum Force 0.016113 0.000450 NO RMS Force 0.004322 0.000300 NO Maximum Displacement 0.172972 0.001800 NO RMS Displacement 0.054517 0.001200 NO Predicted change in Energy=-3.729262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131674 -0.014996 0.018085 2 1 0 0.343554 0.056240 1.069545 3 6 0 1.216882 -0.117006 -0.870027 4 1 0 0.999750 -0.070722 -1.917488 5 6 0 -1.144518 0.123935 -0.417460 6 1 0 -1.924702 0.349358 0.286864 7 1 0 -1.448681 -0.132136 -1.413783 8 1 0 2.188766 -0.457255 -0.572652 9 1 0 2.416594 2.338477 -1.354309 10 6 0 1.407263 2.059835 -1.125252 11 1 0 1.115312 2.137933 -0.101573 12 6 0 0.415366 1.964979 -2.123522 13 1 0 0.752276 1.930373 -3.145387 14 6 0 -0.899533 1.740896 -1.888982 15 1 0 -1.366455 1.879798 -0.940232 16 1 0 -1.536276 1.412352 -2.688741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 C 1.405996 2.134164 0.000000 4 H 2.122053 3.060896 1.070730 0.000000 5 C 1.355606 2.104787 2.416418 2.624093 0.000000 6 H 2.105630 2.417332 3.380154 3.686198 1.074977 7 H 2.135764 3.068307 2.720500 2.500461 1.072729 8 H 2.185450 2.522954 1.071803 1.836233 3.387130 9 H 3.555722 3.921883 2.775470 2.851115 4.296906 10 C 2.690589 3.156423 2.200005 2.309325 3.280284 11 H 2.370013 2.510094 2.384447 2.861653 3.043485 12 C 2.930403 3.720768 2.558972 2.127918 2.955220 13 H 3.765258 4.630884 3.095946 2.360797 3.781882 14 C 2.789883 3.624392 2.994876 2.624891 2.199990 15 H 2.598654 3.207600 3.265851 3.218460 1.845427 16 H 3.485152 4.415599 3.636830 3.037395 2.640494 6 7 8 9 10 6 H 0.000000 7 H 1.830474 0.000000 8 H 4.279020 3.747562 0.000000 9 H 5.049445 4.587789 2.911874 0.000000 10 C 4.002723 3.611704 2.692927 1.071847 0.000000 11 H 3.548460 3.667310 2.847669 1.817388 1.067358 12 C 3.727748 2.894182 3.378958 2.176259 1.410461 13 H 4.631001 3.478018 3.792524 2.478803 2.127608 14 C 2.778787 2.008887 4.012753 3.411696 2.450778 15 H 2.039522 2.068547 4.270425 3.833184 2.785706 16 H 3.183560 2.004653 4.674313 4.273592 3.395314 11 12 13 14 15 11 H 0.000000 12 C 2.146651 0.000000 13 H 3.072406 1.076529 0.000000 14 C 2.722511 1.354319 2.083970 0.000000 15 H 2.632327 2.140634 3.058478 1.066506 0.000000 16 H 3.775026 2.105653 2.390469 1.073777 1.817863 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 1.326010 -0.578210 -0.192749 2 1 0 1.781851 -1.099974 -1.014642 3 6 0 0.441145 -1.291750 0.634718 4 1 0 -0.093673 -0.735005 1.376653 5 6 0 1.515412 0.757678 -0.061611 6 1 0 2.080848 1.289632 -0.805172 7 1 0 1.260674 1.294921 0.831263 8 1 0 0.443943 -2.360660 0.713354 9 1 0 -2.078962 -1.556125 -0.497713 10 6 0 -1.328667 -0.794466 -0.573792 11 1 0 -0.682374 -0.849614 -1.421446 12 6 0 -1.410887 0.408540 0.157930 13 1 0 -2.105867 0.434117 0.979675 14 6 0 -0.568227 1.459312 0.016571 15 1 0 0.065774 1.603588 -0.828805 16 1 0 -0.520930 2.212492 0.780430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7575756 3.6583322 2.4454168 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 230.7956034893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.551295572 A.U. after 13 cycles Convg = 0.4017D-08 -V/T = 2.0010 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 -0.000480136 -0.025018530 -0.000233314 2 1 -0.000566076 0.002452520 0.000054819 3 6 0.008742379 0.039323973 -0.006494600 4 1 0.003891395 -0.026844895 0.003799240 5 6 0.009882870 -0.030700778 0.006688642 6 1 -0.001891601 0.000744549 -0.002192663 7 1 -0.000968218 -0.019795083 0.012766392 8 1 -0.000989588 -0.001291566 0.001934491 9 1 0.000366429 -0.002393176 -0.002727323 10 6 -0.011155182 -0.038015584 0.008942644 11 1 0.000659035 0.016694426 -0.000530304 12 6 -0.005207900 0.023361591 -0.002104300 13 1 0.001078135 -0.004018807 0.000360578 14 6 0.001404965 0.025969452 -0.008476761 15 1 -0.002537805 0.032043831 -0.010331888 16 1 -0.002228701 0.007488077 -0.001455654 ------------------------------------------------------------------- Cartesian Forces: Max 0.039323973 RMS 0.013838552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020419396 RMS 0.004591530 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 --- 0.00648 0.00975 0.01142 0.01224 0.01253 Eigenvalues --- 0.01511 0.01678 0.01824 0.01925 0.02201 Eigenvalues --- 0.02393 0.02491 0.02595 0.02971 0.03808 Eigenvalues --- 0.04039 0.04831 0.05678 0.06618 0.07572 Eigenvalues --- 0.08643 0.08730 0.09686 0.10595 0.12366 Eigenvalues --- 0.12762 0.24935 0.25214 0.28311 0.29330 Eigenvalues --- 0.33850 0.37505 0.38986 0.39887 0.39991 Eigenvalues --- 0.40204 0.40295 0.40517 0.42920 0.50630 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D30 D32 D31 D33 R10 1 0.23290 0.22407 0.22341 0.21458 0.20316 D10 D9 D45 D41 D44 1 -0.19872 -0.19296 -0.18511 -0.18375 -0.17818 RFO step: Lambda0=2.115236464D-02 Lambda=-2.59429301D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.05224285 RMS(Int)= 0.00235173 Iteration 2 RMS(Cart)= 0.00202358 RMS(Int)= 0.00118444 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00118443 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118443 Iteration 1 RMS(Cart)= 0.00018361 RMS(Int)= 0.00024928 Iteration 2 RMS(Cart)= 0.00010166 RMS(Int)= 0.00027818 Iteration 3 RMS(Cart)= 0.00005669 RMS(Int)= 0.00031521 Iteration 4 RMS(Cart)= 0.00003182 RMS(Int)= 0.00034062 Iteration 5 RMS(Cart)= 0.00001795 RMS(Int)= 0.00035611 Iteration 6 RMS(Cart)= 0.00001017 RMS(Int)= 0.00036520 Iteration 7 RMS(Cart)= 0.00000579 RMS(Int)= 0.00037046 Iteration 8 RMS(Cart)= 0.00000330 RMS(Int)= 0.00037348 Iteration 9 RMS(Cart)= 0.00000189 RMS(Int)= 0.00037521 Iteration 10 RMS(Cart)= 0.00000108 RMS(Int)= 0.00037620 Iteration 11 RMS(Cart)= 0.00000062 RMS(Int)= 0.00037676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03138 0.00010 0.00000 -0.00001 -0.00001 2.03137 R2 2.65695 -0.00254 0.00000 -0.00243 -0.00183 2.65512 R3 2.56172 -0.00452 0.00000 0.00234 0.00489 2.56662 R4 4.91075 0.01134 0.00000 0.21339 0.21052 5.12126 R5 2.02339 -0.00378 0.00000 -0.00226 -0.00146 2.02193 R6 2.02541 0.00005 0.00000 0.00019 0.00019 2.02560 R7 4.15741 -0.01357 0.00000 0.00000 0.00000 4.15741 R8 4.50595 0.00331 0.00000 0.04746 0.04766 4.55361 R9 4.36399 -0.00253 0.00000 0.02759 0.02738 4.39137 R10 4.02118 0.01223 0.00000 -0.01686 -0.01700 4.00418 R11 2.03141 0.00009 0.00000 0.00095 0.00095 2.03237 R12 2.02716 -0.00491 0.00000 -0.00510 -0.00154 2.02562 R13 4.15738 0.01314 0.00000 0.00000 0.00000 4.15738 R14 3.48735 0.02042 0.00000 0.05439 0.05879 3.54614 R15 3.79625 0.01921 0.00000 0.05776 0.05922 3.85547 R16 2.02550 0.00031 0.00000 0.00093 0.00093 2.02643 R17 2.01701 -0.00143 0.00000 -0.00127 -0.00095 2.01607 R18 2.66539 -0.00150 0.00000 -0.00502 -0.00423 2.66115 R19 2.03435 0.00012 0.00000 0.00055 0.00055 2.03489 R20 2.55929 -0.00308 0.00000 0.00349 0.00345 2.56274 R21 2.01540 -0.00463 0.00000 -0.00645 -0.00378 2.01163 R22 2.02914 0.00011 0.00000 0.00170 0.00170 2.03084 A1 2.06068 -0.00039 0.00000 -0.00471 -0.00398 2.05671 A2 2.08637 -0.00078 0.00000 0.00474 0.00431 2.09069 A3 2.01089 -0.00224 0.00000 0.03738 0.03777 2.04866 A4 2.13071 0.00105 0.00000 -0.00408 -0.00521 2.12550 A5 1.83893 -0.00141 0.00000 -0.01705 -0.01895 1.81998 A6 2.04685 0.00040 0.00000 -0.01533 -0.01538 2.03147 A7 2.15037 -0.00148 0.00000 0.00875 0.00900 2.15937 A8 1.63913 -0.00032 0.00000 -0.03260 -0.03360 1.60553 A9 1.26079 -0.00038 0.00000 -0.04391 -0.04408 1.21671 A10 2.05899 -0.00030 0.00000 -0.00263 -0.00360 2.05539 A11 1.83979 0.00486 0.00000 -0.00543 -0.00652 1.83326 A12 1.84194 0.00073 0.00000 0.05158 0.05239 1.89432 A13 1.82288 0.00075 0.00000 0.07850 0.07855 1.90143 A14 1.76376 -0.00498 0.00000 0.00980 0.00868 1.77244 A15 2.08775 -0.00017 0.00000 -0.01456 -0.01364 2.07411 A16 2.14227 0.00087 0.00000 0.00972 0.00898 2.15125 A17 1.75727 -0.00007 0.00000 0.02371 0.02170 1.77897 A18 2.04071 -0.00083 0.00000 -0.00287 -0.00386 2.03684 A19 1.94437 -0.00277 0.00000 -0.00375 -0.00424 1.94013 A20 1.46942 0.00018 0.00000 -0.02880 -0.02443 1.44499 A21 1.50066 0.00215 0.00000 -0.02472 -0.02804 1.47262 A22 1.94283 -0.00489 0.00000 0.01130 0.01170 1.95453 A23 1.52549 0.00561 0.00000 0.00091 0.00005 1.52554 A24 1.90996 -0.00465 0.00000 0.04115 0.04142 1.95138 A25 1.92651 0.00790 0.00000 0.00595 0.00520 1.93171 A26 2.03031 -0.00071 0.00000 -0.00683 -0.00773 2.02258 A27 2.12758 -0.00233 0.00000 -0.00010 -0.00014 2.12744 A28 2.08445 0.00028 0.00000 -0.00473 -0.00445 2.08000 A29 1.54600 -0.00145 0.00000 -0.01205 -0.01143 1.53457 A30 1.66250 0.00407 0.00000 -0.04396 -0.04485 1.61765 A31 2.04193 0.00128 0.00000 -0.00932 -0.00912 2.03281 A32 2.17892 -0.00209 0.00000 0.01072 0.00985 2.18877 A33 2.05208 0.00046 0.00000 -0.00731 -0.00756 2.04452 A34 1.92363 -0.00506 0.00000 -0.01353 -0.01587 1.90776 A35 1.77958 0.00175 0.00000 0.03735 0.03712 1.81670 A36 2.04951 -0.00651 0.00000 0.04424 0.04169 2.09120 A37 1.36058 0.00208 0.00000 -0.02520 -0.02673 1.33385 A38 1.29616 0.00511 0.00000 0.02098 0.02370 1.31986 A39 2.16225 -0.00098 0.00000 0.02433 0.02429 2.18655 A40 2.09136 0.00055 0.00000 -0.01677 -0.01627 2.07509 A41 2.02952 0.00042 0.00000 -0.00803 -0.00957 2.01995 A42 1.55149 -0.00012 0.00000 -0.07795 -0.07753 1.47396 D1 -3.01870 -0.00454 0.00000 0.02887 0.02901 -2.98969 D2 0.37579 0.00183 0.00000 0.07188 0.07202 0.44780 D3 -1.56934 0.00165 0.00000 0.02882 0.02865 -1.54069 D4 -1.29854 0.00078 0.00000 0.00562 0.00534 -1.29320 D5 0.01063 -0.00589 0.00000 -0.01267 -0.01282 -0.00220 D6 -2.87807 0.00048 0.00000 0.03033 0.03018 -2.84789 D7 1.45999 0.00030 0.00000 -0.01273 -0.01318 1.44680 D8 1.73078 -0.00057 0.00000 -0.03593 -0.03650 1.69429 D9 -0.74398 -0.00930 0.00000 0.06127 0.06073 -0.68326 D10 2.65050 -0.00293 0.00000 0.10428 0.10373 2.75423 D11 0.70537 -0.00311 0.00000 0.06122 0.06037 0.76574 D12 0.97617 -0.00398 0.00000 0.03802 0.03705 1.01323 D13 0.04960 -0.00006 0.00000 0.01273 0.01409 0.06369 D14 -2.91773 0.00090 0.00000 0.06652 0.06590 -2.85182 D15 2.18427 -0.00379 0.00000 0.01819 0.01768 2.20195 D16 -2.97812 0.00128 0.00000 0.05547 0.05725 -2.92087 D17 0.33774 0.00224 0.00000 0.10926 0.10907 0.44681 D18 -0.84345 -0.00245 0.00000 0.06093 0.06084 -0.78261 D19 2.65772 0.00007 0.00000 -0.06125 -0.06231 2.59540 D20 0.35442 0.00363 0.00000 -0.06947 -0.07007 0.28435 D21 1.20981 0.00424 0.00000 0.01124 0.01083 1.22064 D22 -2.17110 -0.00197 0.00000 -0.02763 -0.02749 -2.19859 D23 -0.14543 0.00234 0.00000 0.06633 0.06605 -0.07938 D24 2.64721 0.00045 0.00000 -0.05661 -0.05647 2.59074 D25 -1.48263 -0.00062 0.00000 -0.05402 -0.05417 -1.53680 D26 0.44685 0.00197 0.00000 -0.06800 -0.06736 0.37949 D27 2.60020 0.00089 0.00000 -0.06542 -0.06506 2.53514 D28 2.65770 -0.00144 0.00000 -0.07737 -0.07794 2.57976 D29 -1.57362 -0.00102 0.00000 -0.08668 -0.08630 -1.65991 D30 0.19029 0.00440 0.00000 -0.11744 -0.11666 0.07363 D31 2.42958 0.00334 0.00000 -0.12143 -0.12178 2.30781 D32 2.42241 0.00264 0.00000 -0.12175 -0.12144 2.30097 D33 -1.62148 0.00157 0.00000 -0.12575 -0.12655 -1.74803 D34 -1.71277 0.00559 0.00000 0.03053 0.03058 -1.68219 D35 1.27123 0.00304 0.00000 -0.01533 -0.01590 1.25534 D36 0.26998 0.00292 0.00000 0.04465 0.04462 0.31459 D37 -3.02920 0.00037 0.00000 -0.00121 -0.00186 -3.03106 D38 3.09722 -0.00753 0.00000 -0.00023 0.00025 3.09747 D39 -0.20195 -0.01008 0.00000 -0.04609 -0.04623 -0.24819 D40 0.60430 -0.00400 0.00000 0.08846 0.08591 0.69021 D41 0.06517 0.00060 0.00000 0.10338 0.10470 0.16986 D42 1.70137 -0.00179 0.00000 0.11486 0.11340 1.81478 D43 -1.45094 -0.00251 0.00000 0.06116 0.06061 -1.39033 D44 -0.78813 -0.00096 0.00000 0.09728 0.09613 -0.69200 D45 -1.32727 0.00363 0.00000 0.11220 0.11492 -1.21235 D46 0.30894 0.00124 0.00000 0.12368 0.12362 0.43256 D47 -2.84338 0.00053 0.00000 0.06998 0.07083 -2.77255 D48 2.19504 -0.00346 0.00000 0.05103 0.04926 2.24430 D49 1.65591 0.00114 0.00000 0.06594 0.06805 1.72395 D50 -2.99107 -0.00125 0.00000 0.07743 0.07675 -2.91432 D51 0.13979 -0.00197 0.00000 0.02372 0.02396 0.16375 D52 0.89255 -0.00491 0.00000 0.00296 -0.00123 0.89131 D53 -1.11619 0.00170 0.00000 -0.03619 -0.03651 -1.15270 D54 2.03578 0.00239 0.00000 0.01583 0.01484 2.05063 Item Value Threshold Converged? Maximum Force 0.014327 0.000450 NO RMS Force 0.003773 0.000300 NO Maximum Displacement 0.171911 0.001800 NO RMS Displacement 0.052817 0.001200 NO Predicted change in Energy=-4.413596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159631 -0.022894 0.016443 2 1 0 0.407989 0.055753 1.059351 3 6 0 1.216247 -0.130381 -0.903403 4 1 0 0.954451 -0.062401 -1.938611 5 6 0 -1.124269 0.160069 -0.387069 6 1 0 -1.862550 0.440329 0.343038 7 1 0 -1.488817 -0.149781 -1.346283 8 1 0 2.181441 -0.526430 -0.657395 9 1 0 2.390491 2.367093 -1.277781 10 6 0 1.382709 2.055841 -1.084356 11 1 0 1.060476 2.125090 -0.069688 12 6 0 0.417934 1.980512 -2.107400 13 1 0 0.790379 1.954420 -3.117421 14 6 0 -0.899703 1.715273 -1.926834 15 1 0 -1.445504 1.893361 -1.030417 16 1 0 -1.473633 1.346208 -2.757088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074953 0.000000 3 C 1.405030 2.130805 0.000000 4 H 2.110815 3.049649 1.069960 0.000000 5 C 1.358196 2.109699 2.414328 2.603431 0.000000 6 H 2.100108 2.411711 3.370210 3.659803 1.075482 7 H 2.142546 3.070374 2.741148 2.515561 1.071911 8 H 2.189822 2.535997 1.071901 1.833669 3.387045 9 H 3.516219 3.838593 2.785029 2.898508 4.244745 10 C 2.651192 3.089646 2.200005 2.323813 3.219488 11 H 2.330831 2.445940 2.409667 2.879103 2.955529 12 C 2.931052 3.705821 2.557887 2.118923 2.941418 13 H 3.758819 4.603975 3.070771 2.341812 3.786872 14 C 2.814203 3.658055 2.988494 2.568687 2.199992 15 H 2.710056 3.343557 3.346129 3.226392 1.876536 16 H 3.497780 4.446457 3.584957 2.923983 2.673195 6 7 8 9 10 6 H 0.000000 7 H 1.828035 0.000000 8 H 4.276605 3.753295 0.000000 9 H 4.942452 4.624758 2.966657 0.000000 10 C 3.896029 3.630295 2.736492 1.072341 0.000000 11 H 3.398947 3.647414 2.938114 1.813008 1.066856 12 C 3.684754 2.958572 3.390756 2.174556 1.408221 13 H 4.615764 3.572021 3.760505 2.472839 2.120022 14 C 2.775765 2.040226 4.016236 3.416360 2.456657 15 H 2.042451 2.067868 4.375986 3.873044 2.833390 16 H 3.253099 2.056352 4.612488 4.261691 3.385307 11 12 13 14 15 11 H 0.000000 12 C 2.141503 0.000000 13 H 3.064435 1.076819 0.000000 14 C 2.731162 1.356142 2.081121 0.000000 15 H 2.693814 2.154040 3.059164 1.064508 0.000000 16 H 3.774982 2.098204 2.371816 1.074675 1.811508 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 1.355519 -0.515899 -0.181503 2 1 0 1.821506 -1.036589 -0.998364 3 6 0 0.512916 -1.250567 0.669609 4 1 0 -0.050013 -0.687008 1.383981 5 6 0 1.448127 0.836863 -0.103045 6 1 0 1.939457 1.370117 -0.897335 7 1 0 1.240729 1.389368 0.791784 8 1 0 0.597032 -2.308192 0.822342 9 1 0 -1.940239 -1.675242 -0.578615 10 6 0 -1.238210 -0.865077 -0.605135 11 1 0 -0.576581 -0.849307 -1.441902 12 6 0 -1.437031 0.316235 0.135175 13 1 0 -2.145296 0.262046 0.944473 14 6 0 -0.664365 1.428373 0.062662 15 1 0 -0.070596 1.710988 -0.774443 16 1 0 -0.677730 2.124248 0.881505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7263410 3.6698698 2.4756935 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 230.9140003037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.551753618 A.U. after 13 cycles Convg = 0.4546D-08 -V/T = 2.0011 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 -0.001368503 -0.021704132 -0.001737459 2 1 -0.001220762 0.002485541 0.000206361 3 6 0.005696351 0.035265096 -0.004837606 4 1 0.004507008 -0.025340322 0.002300086 5 6 0.009178041 -0.029873786 0.008984778 6 1 -0.002700787 -0.000200245 -0.002511037 7 1 0.000095861 -0.016600444 0.011232112 8 1 -0.000202381 0.001247382 0.003062414 9 1 0.000415828 -0.002671479 -0.003366559 10 6 -0.009613465 -0.031900233 0.006906091 11 1 0.001004945 0.014310956 0.000133200 12 6 -0.002938436 0.019702114 -0.003184065 13 1 0.000950014 -0.004662749 0.000282941 14 6 0.000476835 0.023916078 -0.007928375 15 1 -0.001223166 0.029064819 -0.008269494 16 1 -0.003057381 0.006961404 -0.001273388 ------------------------------------------------------------------- Cartesian Forces: Max 0.035265096 RMS 0.012379142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019227598 RMS 0.004220053 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 --- 0.00706 0.00902 0.01137 0.01222 0.01241 Eigenvalues --- 0.01492 0.01662 0.01810 0.01912 0.02195 Eigenvalues --- 0.02373 0.02482 0.02585 0.02965 0.03733 Eigenvalues --- 0.04003 0.04682 0.05591 0.06485 0.07428 Eigenvalues --- 0.08410 0.08647 0.09557 0.10427 0.12100 Eigenvalues --- 0.12583 0.24615 0.24979 0.28050 0.29105 Eigenvalues --- 0.33587 0.36948 0.38980 0.39761 0.39895 Eigenvalues --- 0.40200 0.40283 0.40436 0.42386 0.50137 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D30 D31 D32 D33 D45 1 0.23366 0.23038 0.22936 0.22608 -0.20861 R4 R10 D41 D9 D44 1 -0.20633 0.19881 -0.18866 -0.18670 -0.18358 RFO step: Lambda0=2.218865290D-02 Lambda=-2.34447804D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.04600134 RMS(Int)= 0.00233055 Iteration 2 RMS(Cart)= 0.00196725 RMS(Int)= 0.00099810 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00099808 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099808 Iteration 1 RMS(Cart)= 0.00014179 RMS(Int)= 0.00019531 Iteration 2 RMS(Cart)= 0.00007929 RMS(Int)= 0.00021794 Iteration 3 RMS(Cart)= 0.00004457 RMS(Int)= 0.00024713 Iteration 4 RMS(Cart)= 0.00002517 RMS(Int)= 0.00026727 Iteration 5 RMS(Cart)= 0.00001427 RMS(Int)= 0.00027961 Iteration 6 RMS(Cart)= 0.00000811 RMS(Int)= 0.00028687 Iteration 7 RMS(Cart)= 0.00000462 RMS(Int)= 0.00029109 Iteration 8 RMS(Cart)= 0.00000264 RMS(Int)= 0.00029351 Iteration 9 RMS(Cart)= 0.00000151 RMS(Int)= 0.00029490 Iteration 10 RMS(Cart)= 0.00000086 RMS(Int)= 0.00029570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03137 0.00010 0.00000 0.00033 0.00033 2.03169 R2 2.65512 -0.00195 0.00000 -0.00667 -0.00614 2.64898 R3 2.56662 -0.00422 0.00000 0.00499 0.00717 2.57379 R4 5.12126 0.00859 0.00000 0.22347 0.22068 5.34194 R5 2.02193 -0.00254 0.00000 -0.00220 -0.00153 2.02040 R6 2.02560 0.00006 0.00000 0.00047 0.00047 2.02607 R7 4.15741 -0.01218 0.00000 0.00000 0.00000 4.15741 R8 4.55361 0.00242 0.00000 0.02611 0.02613 4.57975 R9 4.39137 -0.00219 0.00000 0.00565 0.00540 4.39677 R10 4.00418 0.01105 0.00000 -0.01672 -0.01672 3.98746 R11 2.03237 0.00010 0.00000 0.00067 0.00067 2.03303 R12 2.02562 -0.00482 0.00000 -0.00631 -0.00348 2.02214 R13 4.15738 0.01276 0.00000 0.00000 0.00000 4.15738 R14 3.54614 0.01923 0.00000 0.09724 0.10082 3.64696 R15 3.85547 0.01695 0.00000 0.06221 0.06320 3.91867 R16 2.02643 0.00022 0.00000 0.00104 0.00104 2.02747 R17 2.01607 -0.00062 0.00000 -0.00091 -0.00064 2.01542 R18 2.66115 -0.00158 0.00000 -0.00988 -0.00916 2.65199 R19 2.03489 0.00018 0.00000 0.00075 0.00075 2.03564 R20 2.56274 -0.00137 0.00000 0.00837 0.00837 2.57110 R21 2.01163 -0.00328 0.00000 -0.00512 -0.00275 2.00888 R22 2.03084 0.00023 0.00000 0.00169 0.00169 2.03253 A1 2.05671 -0.00024 0.00000 -0.00349 -0.00271 2.05399 A2 2.09069 -0.00126 0.00000 0.00094 0.00048 2.09116 A3 2.04866 -0.00274 0.00000 0.03530 0.03558 2.08424 A4 2.12550 0.00136 0.00000 -0.00313 -0.00431 2.12119 A5 1.81998 -0.00115 0.00000 -0.02374 -0.02520 1.79479 A6 2.03147 0.00091 0.00000 -0.00979 -0.00992 2.02155 A7 2.15937 -0.00170 0.00000 0.00752 0.00767 2.16704 A8 1.60553 0.00069 0.00000 -0.02064 -0.02103 1.58450 A9 1.21671 0.00066 0.00000 -0.02845 -0.02840 1.18831 A10 2.05539 -0.00062 0.00000 -0.00337 -0.00361 2.05178 A11 1.83326 0.00456 0.00000 -0.01156 -0.01209 1.82118 A12 1.89432 -0.00024 0.00000 0.03359 0.03404 1.92836 A13 1.90143 -0.00047 0.00000 0.05324 0.05330 1.95473 A14 1.77244 -0.00502 0.00000 0.01233 0.01178 1.78422 A15 2.07411 0.00034 0.00000 -0.01283 -0.01194 2.06217 A16 2.15125 0.00001 0.00000 0.00496 0.00426 2.15551 A17 1.77897 -0.00058 0.00000 0.01922 0.01768 1.79665 A18 2.03684 -0.00036 0.00000 -0.00145 -0.00224 2.03460 A19 1.94013 -0.00234 0.00000 -0.00531 -0.00597 1.93416 A20 1.44499 0.00045 0.00000 -0.01849 -0.01437 1.43063 A21 1.47262 0.00274 0.00000 -0.02360 -0.02569 1.44693 A22 1.95453 -0.00434 0.00000 0.00381 0.00403 1.95856 A23 1.52554 0.00496 0.00000 0.00383 0.00341 1.52895 A24 1.95138 -0.00450 0.00000 0.02682 0.02697 1.97835 A25 1.93171 0.00701 0.00000 -0.00034 -0.00064 1.93107 A26 2.02258 -0.00057 0.00000 -0.00644 -0.00685 2.01573 A27 2.12744 -0.00216 0.00000 -0.00074 -0.00077 2.12668 A28 2.08000 0.00005 0.00000 -0.00030 0.00000 2.08000 A29 1.53457 -0.00141 0.00000 -0.00823 -0.00793 1.52664 A30 1.61765 0.00377 0.00000 -0.04352 -0.04389 1.57376 A31 2.03281 0.00112 0.00000 -0.00891 -0.00884 2.02397 A32 2.18877 -0.00197 0.00000 0.00923 0.00816 2.19692 A33 2.04452 0.00047 0.00000 -0.00882 -0.00896 2.03556 A34 1.90776 -0.00387 0.00000 -0.01185 -0.01361 1.89416 A35 1.81670 0.00083 0.00000 0.03078 0.03024 1.84694 A36 2.09120 -0.00633 0.00000 0.03912 0.03655 2.12775 A37 1.33385 0.00294 0.00000 -0.00777 -0.00842 1.32543 A38 1.31986 0.00412 0.00000 0.02337 0.02563 1.34550 A39 2.18655 -0.00115 0.00000 0.01927 0.01836 2.20491 A40 2.07509 0.00052 0.00000 -0.01703 -0.01672 2.05837 A41 2.01995 0.00059 0.00000 -0.00588 -0.00724 2.01271 A42 1.47396 0.00019 0.00000 -0.08538 -0.08454 1.38942 D1 -2.98969 -0.00441 0.00000 0.02584 0.02587 -2.96381 D2 0.44780 0.00115 0.00000 0.04866 0.04877 0.49657 D3 -1.54069 0.00151 0.00000 0.01962 0.01940 -1.52129 D4 -1.29320 0.00089 0.00000 0.00258 0.00236 -1.29084 D5 -0.00220 -0.00559 0.00000 -0.01634 -0.01661 -0.01881 D6 -2.84789 -0.00003 0.00000 0.00648 0.00628 -2.84161 D7 1.44680 0.00032 0.00000 -0.02256 -0.02309 1.42372 D8 1.69429 -0.00030 0.00000 -0.03960 -0.04012 1.65417 D9 -0.68326 -0.00952 0.00000 0.04994 0.04955 -0.63371 D10 2.75423 -0.00396 0.00000 0.07276 0.07244 2.82667 D11 0.76574 -0.00360 0.00000 0.04372 0.04307 0.80881 D12 1.01323 -0.00422 0.00000 0.02668 0.02604 1.03926 D13 0.06369 -0.00014 0.00000 0.02017 0.02146 0.08515 D14 -2.85182 -0.00001 0.00000 0.06998 0.06936 -2.78246 D15 2.20195 -0.00340 0.00000 0.02074 0.02037 2.22232 D16 -2.92087 0.00098 0.00000 0.06354 0.06512 -2.85575 D17 0.44681 0.00110 0.00000 0.11336 0.11302 0.55983 D18 -0.78261 -0.00228 0.00000 0.06412 0.06403 -0.71858 D19 2.59540 0.00082 0.00000 -0.04432 -0.04554 2.54986 D20 0.28435 0.00448 0.00000 -0.04617 -0.04694 0.23741 D21 1.22064 0.00422 0.00000 0.01009 0.00993 1.23057 D22 -2.19859 -0.00121 0.00000 -0.00931 -0.00930 -2.20790 D23 -0.07938 0.00134 0.00000 0.04857 0.04826 -0.03112 D24 2.59074 0.00088 0.00000 -0.04408 -0.04395 2.54679 D25 -1.53680 -0.00017 0.00000 -0.04234 -0.04235 -1.57915 D26 0.37949 0.00250 0.00000 -0.05299 -0.05279 0.32670 D27 2.53514 0.00145 0.00000 -0.05126 -0.05120 2.48394 D28 2.57976 -0.00033 0.00000 -0.05965 -0.05996 2.51980 D29 -1.65991 0.00003 0.00000 -0.06804 -0.06756 -1.72748 D30 0.07363 0.00493 0.00000 -0.10894 -0.10802 -0.03439 D31 2.30781 0.00381 0.00000 -0.11691 -0.11722 2.19059 D32 2.30097 0.00365 0.00000 -0.11497 -0.11440 2.18657 D33 -1.74803 0.00253 0.00000 -0.12293 -0.12360 -1.87164 D34 -1.68219 0.00457 0.00000 0.02459 0.02464 -1.65755 D35 1.25534 0.00241 0.00000 -0.02682 -0.02723 1.22811 D36 0.31459 0.00214 0.00000 0.03152 0.03157 0.34617 D37 -3.03106 -0.00002 0.00000 -0.01988 -0.02030 -3.05136 D38 3.09747 -0.00670 0.00000 0.00588 0.00621 3.10368 D39 -0.24819 -0.00886 0.00000 -0.04552 -0.04566 -0.29385 D40 0.69021 -0.00424 0.00000 0.07292 0.07061 0.76081 D41 0.16986 -0.00042 0.00000 0.09494 0.09600 0.26587 D42 1.81478 -0.00186 0.00000 0.12576 0.12482 1.93959 D43 -1.39033 -0.00252 0.00000 0.05343 0.05307 -1.33726 D44 -0.69200 -0.00176 0.00000 0.09275 0.09155 -0.60046 D45 -1.21235 0.00205 0.00000 0.11477 0.11694 -1.09540 D46 0.43256 0.00062 0.00000 0.14559 0.14576 0.57832 D47 -2.77255 -0.00005 0.00000 0.07326 0.07401 -2.69853 D48 2.24430 -0.00387 0.00000 0.04105 0.03940 2.28370 D49 1.72395 -0.00005 0.00000 0.06306 0.06480 1.78875 D50 -2.91432 -0.00149 0.00000 0.09389 0.09361 -2.82071 D51 0.16375 -0.00215 0.00000 0.02156 0.02187 0.18562 D52 0.89131 -0.00461 0.00000 -0.01317 -0.01638 0.87493 D53 -1.15270 0.00130 0.00000 -0.05777 -0.05785 -1.21054 D54 2.05063 0.00194 0.00000 0.01292 0.01260 2.06323 Item Value Threshold Converged? Maximum Force 0.012929 0.000450 NO RMS Force 0.003442 0.000300 NO Maximum Displacement 0.173169 0.001800 NO RMS Displacement 0.046599 0.001200 NO Predicted change in Energy= 8.637003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182096 -0.037057 0.013989 2 1 0 0.459374 0.042390 1.049700 3 6 0 1.213080 -0.139768 -0.930213 4 1 0 0.918266 -0.046966 -1.953713 5 6 0 -1.107413 0.189803 -0.361138 6 1 0 -1.803045 0.523258 0.388745 7 1 0 -1.527052 -0.166697 -1.278668 8 1 0 2.174111 -0.569864 -0.727881 9 1 0 2.367913 2.382091 -1.217799 10 6 0 1.360603 2.051888 -1.052297 11 1 0 1.019294 2.107304 -0.043390 12 6 0 0.418651 1.998490 -2.091204 13 1 0 0.819581 1.980171 -3.090860 14 6 0 -0.899607 1.689678 -1.957118 15 1 0 -1.517549 1.915279 -1.122054 16 1 0 -1.411029 1.282059 -2.811014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075125 0.000000 3 C 1.401782 2.126337 0.000000 4 H 2.100927 3.039582 1.069149 0.000000 5 C 1.361991 2.113533 2.411877 2.587611 0.000000 6 H 2.096468 2.405543 3.358014 3.635628 1.075834 7 H 2.146847 3.067720 2.762330 2.539606 1.070070 8 H 2.191433 2.544597 1.072149 1.831184 3.388215 9 H 3.485308 3.776013 2.788569 2.922903 4.197366 10 C 2.624792 3.044452 2.200005 2.326672 3.167991 11 H 2.302711 2.402546 2.423497 2.881044 2.881086 12 C 2.937899 3.700442 2.559525 2.110073 2.931442 13 H 3.757084 4.585737 3.052438 2.326397 3.790792 14 C 2.834952 3.688000 2.977390 2.514081 2.199991 15 H 2.826835 3.483168 3.422916 3.236549 1.929888 16 H 3.501250 4.465457 3.527740 2.815472 2.699462 6 7 8 9 10 6 H 0.000000 7 H 1.825507 0.000000 8 H 4.273118 3.763578 0.000000 9 H 4.840778 4.655188 2.998602 0.000000 10 C 3.797628 3.648550 2.764168 1.072892 0.000000 11 H 3.265202 3.630547 2.994888 1.809286 1.066515 12 C 3.641757 3.022253 3.396577 2.170163 1.403372 13 H 4.594389 3.660569 3.731099 2.463175 2.110353 14 C 2.771247 2.073670 4.008029 3.420923 2.461392 15 H 2.074065 2.087879 4.467624 3.914575 2.882237 16 H 3.311784 2.111975 4.541178 4.246034 3.371597 11 12 13 14 15 11 H 0.000000 12 C 2.136856 0.000000 13 H 3.056652 1.077215 0.000000 14 C 2.742070 1.360569 2.079751 0.000000 15 H 2.763325 2.166806 3.056564 1.063052 0.000000 16 H 3.774552 2.092637 2.353995 1.075567 1.806904 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 1.385177 -0.455322 -0.167199 2 1 0 1.868090 -0.972610 -0.976584 3 6 0 0.576963 -1.207562 0.696467 4 1 0 -0.020119 -0.645932 1.382867 5 6 0 1.383462 0.906375 -0.138985 6 1 0 1.802362 1.432034 -0.979000 7 1 0 1.219306 1.478507 0.750266 8 1 0 0.723848 -2.249152 0.903874 9 1 0 -1.805461 -1.777195 -0.636083 10 6 0 -1.156014 -0.923228 -0.628663 11 1 0 -0.483538 -0.850786 -1.453274 12 6 0 -1.457977 0.230384 0.111237 13 1 0 -2.170314 0.105608 0.909610 14 6 0 -0.748735 1.391440 0.102696 15 1 0 -0.222545 1.801968 -0.724752 16 1 0 -0.808889 2.025034 0.969751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7120182 3.6696548 2.4999330 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 230.9892681526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.551010065 A.U. after 13 cycles Convg = 0.3539D-08 -V/T = 2.0011 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 -0.000525731 -0.018226252 -0.002594855 2 1 -0.001482887 0.002460887 0.000329792 3 6 0.002858719 0.028654234 -0.003417333 4 1 0.005032316 -0.024490813 0.001086894 5 6 0.008246504 -0.025898592 0.008526019 6 1 -0.003587861 -0.001060647 -0.002713489 7 1 0.000382797 -0.014225417 0.008710412 8 1 0.000515477 0.003023618 0.003993585 9 1 0.000450579 -0.002871861 -0.003813795 10 6 -0.008364700 -0.023410694 0.005826522 11 1 0.001231831 0.012510382 0.000491549 12 6 -0.000748487 0.015661697 -0.004463237 13 1 0.000986923 -0.005170933 0.000189356 14 6 -0.000549880 0.021176333 -0.005175421 15 1 -0.000485899 0.025285547 -0.005888893 16 1 -0.003959701 0.006582510 -0.001087107 ------------------------------------------------------------------- Cartesian Forces: Max 0.028654234 RMS 0.010496102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016669487 RMS 0.003780707 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 --- 0.00615 0.00895 0.01131 0.01204 0.01237 Eigenvalues --- 0.01459 0.01646 0.01800 0.01906 0.02188 Eigenvalues --- 0.02365 0.02472 0.02575 0.02933 0.03654 Eigenvalues --- 0.03963 0.04519 0.05506 0.06353 0.07269 Eigenvalues --- 0.08180 0.08580 0.09408 0.10248 0.11804 Eigenvalues --- 0.12429 0.24258 0.24735 0.27717 0.28899 Eigenvalues --- 0.33381 0.36258 0.38972 0.39564 0.39886 Eigenvalues --- 0.40197 0.40270 0.40399 0.42001 0.49666 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D31 D32 D30 D45 1 0.25775 0.25266 0.24194 0.23684 -0.21930 R4 D41 A21 D44 D9 1 -0.20728 -0.19137 0.18854 -0.17516 -0.17197 RFO step: Lambda0=2.368407807D-02 Lambda=-1.99952315D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.04443268 RMS(Int)= 0.00267435 Iteration 2 RMS(Cart)= 0.00218324 RMS(Int)= 0.00143032 Iteration 3 RMS(Cart)= 0.00000711 RMS(Int)= 0.00143030 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00143030 Iteration 1 RMS(Cart)= 0.00016719 RMS(Int)= 0.00022824 Iteration 2 RMS(Cart)= 0.00009350 RMS(Int)= 0.00025469 Iteration 3 RMS(Cart)= 0.00005256 RMS(Int)= 0.00028881 Iteration 4 RMS(Cart)= 0.00002968 RMS(Int)= 0.00031237 Iteration 5 RMS(Cart)= 0.00001682 RMS(Int)= 0.00032679 Iteration 6 RMS(Cart)= 0.00000956 RMS(Int)= 0.00033529 Iteration 7 RMS(Cart)= 0.00000544 RMS(Int)= 0.00034022 Iteration 8 RMS(Cart)= 0.00000311 RMS(Int)= 0.00034306 Iteration 9 RMS(Cart)= 0.00000178 RMS(Int)= 0.00034469 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00034562 Iteration 11 RMS(Cart)= 0.00000058 RMS(Int)= 0.00034615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03169 0.00012 0.00000 0.00092 0.00092 2.03261 R2 2.64898 -0.00194 0.00000 -0.01175 -0.01168 2.63731 R3 2.57379 -0.00289 0.00000 0.01614 0.01969 2.59348 R4 5.34194 0.00667 0.00000 0.22613 0.22229 5.56423 R5 2.02040 -0.00180 0.00000 -0.00713 -0.00676 2.01364 R6 2.02607 0.00000 0.00000 0.00082 0.00082 2.02689 R7 4.15741 -0.00978 0.00000 0.00000 0.00000 4.15741 R8 4.57975 0.00231 0.00000 0.02307 0.02292 4.60267 R9 4.39677 -0.00110 0.00000 -0.00113 -0.00130 4.39547 R10 3.98746 0.01051 0.00000 0.01612 0.01629 4.00375 R11 2.03303 0.00010 0.00000 0.00104 0.00104 2.03407 R12 2.02214 -0.00427 0.00000 0.00669 0.01147 2.03361 R13 4.15738 0.01098 0.00000 0.00000 0.00000 4.15738 R14 3.64696 0.01667 0.00000 0.08653 0.09078 3.73774 R15 3.91867 0.01450 0.00000 0.05218 0.05312 3.97179 R16 2.02747 0.00013 0.00000 0.00110 0.00110 2.02857 R17 2.01542 -0.00035 0.00000 -0.00422 -0.00406 2.01136 R18 2.65199 -0.00183 0.00000 -0.01523 -0.01468 2.63731 R19 2.03564 0.00028 0.00000 0.00124 0.00124 2.03689 R20 2.57110 0.00032 0.00000 0.01297 0.01310 2.58420 R21 2.00888 -0.00213 0.00000 0.00422 0.00720 2.01607 R22 2.03253 0.00025 0.00000 0.00227 0.00227 2.03480 A1 2.05399 -0.00032 0.00000 -0.01367 -0.01289 2.04110 A2 2.09116 -0.00142 0.00000 -0.00583 -0.00518 2.08598 A3 2.08424 -0.00313 0.00000 0.05221 0.05215 2.13638 A4 2.12119 0.00160 0.00000 0.01401 0.01206 2.13325 A5 1.79479 -0.00046 0.00000 -0.01565 -0.01653 1.77825 A6 2.02155 0.00116 0.00000 0.00121 0.00078 2.02233 A7 2.16704 -0.00169 0.00000 0.00047 0.00068 2.16772 A8 1.58450 0.00124 0.00000 -0.01030 -0.01040 1.57410 A9 1.18831 0.00138 0.00000 -0.01142 -0.01135 1.17696 A10 2.05178 -0.00073 0.00000 -0.00372 -0.00355 2.04823 A11 1.82118 0.00412 0.00000 -0.00621 -0.00633 1.81484 A12 1.92836 -0.00088 0.00000 0.01592 0.01615 1.94451 A13 1.95473 -0.00133 0.00000 0.02252 0.02255 1.97727 A14 1.78422 -0.00487 0.00000 0.00339 0.00345 1.78767 A15 2.06217 0.00062 0.00000 -0.02185 -0.02101 2.04116 A16 2.15551 -0.00021 0.00000 0.02223 0.02144 2.17695 A17 1.79665 -0.00081 0.00000 0.01567 0.01406 1.81071 A18 2.03460 -0.00039 0.00000 -0.01120 -0.01142 2.02318 A19 1.93416 -0.00194 0.00000 0.00688 0.00572 1.93988 A20 1.43063 0.00022 0.00000 0.00111 0.00667 1.43730 A21 1.44693 0.00351 0.00000 -0.05231 -0.05475 1.39218 A22 1.95856 -0.00384 0.00000 -0.01446 -0.01454 1.94402 A23 1.52895 0.00427 0.00000 0.01045 0.01060 1.53955 A24 1.97835 -0.00431 0.00000 -0.00458 -0.00459 1.97376 A25 1.93107 0.00601 0.00000 0.00722 0.00721 1.93828 A26 2.01573 -0.00043 0.00000 -0.00430 -0.00444 2.01129 A27 2.12668 -0.00187 0.00000 -0.00277 -0.00276 2.12392 A28 2.08000 -0.00006 0.00000 0.00404 0.00412 2.08412 A29 1.52664 -0.00132 0.00000 -0.00979 -0.00984 1.51680 A30 1.57376 0.00346 0.00000 -0.02554 -0.02538 1.54838 A31 2.02397 0.00092 0.00000 -0.00996 -0.00994 2.01403 A32 2.19692 -0.00172 0.00000 0.01141 0.01037 2.20730 A33 2.03556 0.00045 0.00000 -0.01120 -0.01113 2.02443 A34 1.89416 -0.00273 0.00000 -0.01464 -0.01614 1.87802 A35 1.84694 0.00006 0.00000 0.02690 0.02600 1.87294 A36 2.12775 -0.00564 0.00000 0.04637 0.04280 2.17055 A37 1.32543 0.00369 0.00000 -0.03428 -0.03519 1.29024 A38 1.34550 0.00282 0.00000 0.02151 0.02524 1.37074 A39 2.20491 -0.00125 0.00000 0.03807 0.03758 2.24248 A40 2.05837 0.00051 0.00000 -0.02518 -0.02503 2.03334 A41 2.01271 0.00066 0.00000 -0.01832 -0.01883 1.99388 A42 1.38942 0.00022 0.00000 -0.08626 -0.08432 1.30510 D1 -2.96381 -0.00414 0.00000 -0.01048 -0.01040 -2.97422 D2 0.49657 0.00050 0.00000 -0.00244 -0.00229 0.49428 D3 -1.52129 0.00123 0.00000 -0.01477 -0.01491 -1.53620 D4 -1.29084 0.00087 0.00000 -0.02324 -0.02317 -1.31401 D5 -0.01881 -0.00513 0.00000 -0.04299 -0.04326 -0.06207 D6 -2.84161 -0.00050 0.00000 -0.03495 -0.03515 -2.87676 D7 1.42372 0.00024 0.00000 -0.04728 -0.04777 1.37595 D8 1.65417 -0.00013 0.00000 -0.05575 -0.05602 1.59814 D9 -0.63371 -0.00918 0.00000 0.03634 0.03604 -0.59767 D10 2.82667 -0.00455 0.00000 0.04438 0.04415 2.87082 D11 0.80881 -0.00381 0.00000 0.03205 0.03153 0.84034 D12 1.03926 -0.00418 0.00000 0.02358 0.02328 1.06254 D13 0.08515 -0.00048 0.00000 0.03878 0.04055 0.12570 D14 -2.78246 -0.00048 0.00000 0.08786 0.08701 -2.69545 D15 2.22232 -0.00324 0.00000 0.04649 0.04581 2.26814 D16 -2.85575 0.00041 0.00000 0.07276 0.07500 -2.78075 D17 0.55983 0.00041 0.00000 0.12184 0.12146 0.68129 D18 -0.71858 -0.00235 0.00000 0.08047 0.08027 -0.63831 D19 2.54986 0.00143 0.00000 -0.04223 -0.04249 2.50738 D20 0.23741 0.00492 0.00000 -0.05077 -0.05147 0.18594 D21 1.23057 0.00386 0.00000 0.00333 0.00322 1.23379 D22 -2.20790 -0.00067 0.00000 -0.00343 -0.00357 -2.21146 D23 -0.03112 0.00044 0.00000 0.01860 0.01851 -0.01261 D24 2.54679 0.00131 0.00000 -0.01990 -0.01973 2.52706 D25 -1.57915 0.00038 0.00000 -0.02132 -0.02116 -1.60031 D26 0.32670 0.00286 0.00000 -0.02027 -0.02030 0.30640 D27 2.48394 0.00193 0.00000 -0.02169 -0.02172 2.46222 D28 2.51980 0.00060 0.00000 -0.02939 -0.02947 2.49034 D29 -1.72748 0.00091 0.00000 -0.03920 -0.03876 -1.76623 D30 -0.03439 0.00525 0.00000 -0.11175 -0.10959 -0.14398 D31 2.19059 0.00423 0.00000 -0.13426 -0.13364 2.05694 D32 2.18657 0.00434 0.00000 -0.12412 -0.12263 2.06394 D33 -1.87164 0.00332 0.00000 -0.14663 -0.14669 -2.01833 D34 -1.65755 0.00358 0.00000 0.02077 0.02094 -1.63661 D35 1.22811 0.00202 0.00000 -0.02707 -0.02720 1.20091 D36 0.34617 0.00135 0.00000 0.00967 0.00985 0.35601 D37 -3.05136 -0.00021 0.00000 -0.03816 -0.03829 -3.08965 D38 3.10368 -0.00587 0.00000 -0.00040 -0.00031 3.10337 D39 -0.29385 -0.00743 0.00000 -0.04824 -0.04845 -0.34230 D40 0.76081 -0.00435 0.00000 0.06149 0.05932 0.82014 D41 0.26587 -0.00169 0.00000 0.09252 0.09452 0.36039 D42 1.93959 -0.00184 0.00000 0.10762 0.10693 2.04653 D43 -1.33726 -0.00257 0.00000 0.05512 0.05485 -1.28241 D44 -0.60046 -0.00258 0.00000 0.08589 0.08439 -0.51607 D45 -1.09540 0.00008 0.00000 0.11691 0.11959 -0.97582 D46 0.57832 -0.00008 0.00000 0.13202 0.13200 0.71032 D47 -2.69853 -0.00081 0.00000 0.07952 0.07992 -2.61861 D48 2.28370 -0.00410 0.00000 0.03796 0.03618 2.31988 D49 1.78875 -0.00144 0.00000 0.06898 0.07138 1.86013 D50 -2.82071 -0.00159 0.00000 0.08408 0.08379 -2.73691 D51 0.18562 -0.00233 0.00000 0.03159 0.03171 0.21734 D52 0.87493 -0.00351 0.00000 -0.01057 -0.01749 0.85744 D53 -1.21054 0.00109 0.00000 -0.04921 -0.05122 -1.26176 D54 2.06323 0.00182 0.00000 0.00270 0.00043 2.06366 Item Value Threshold Converged? Maximum Force 0.012013 0.000450 NO RMS Force 0.003193 0.000300 NO Maximum Displacement 0.181610 0.001800 NO RMS Displacement 0.045097 0.001200 NO Predicted change in Energy= 2.670582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200956 -0.059694 0.002385 2 1 0 0.501381 -0.007153 1.033854 3 6 0 1.218339 -0.146017 -0.949029 4 1 0 0.915403 -0.037474 -1.964851 5 6 0 -1.098050 0.222643 -0.338767 6 1 0 -1.735434 0.603186 0.440676 7 1 0 -1.598697 -0.156548 -1.212633 8 1 0 2.179640 -0.584986 -0.765620 9 1 0 2.350018 2.380081 -1.178626 10 6 0 1.339848 2.049176 -1.028941 11 1 0 0.991163 2.095792 -0.024389 12 6 0 0.415840 2.018565 -2.074401 13 1 0 0.839375 2.008714 -3.065527 14 6 0 -0.903663 1.671244 -1.983071 15 1 0 -1.604377 1.920438 -1.218158 16 1 0 -1.344470 1.224091 -2.857816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075613 0.000000 3 C 1.395602 2.113086 0.000000 4 H 2.093071 3.027303 1.065574 0.000000 5 C 1.372412 2.120159 2.423631 2.601116 0.000000 6 H 2.093112 2.393265 3.349233 3.636475 1.076384 7 H 2.173569 3.078855 2.829362 2.626920 1.076139 8 H 2.186539 2.527558 1.072583 1.826532 3.402605 9 H 3.459154 3.743181 2.777513 2.919048 4.153200 10 C 2.609221 3.030946 2.200005 2.325982 3.123444 11 H 2.295923 2.404608 2.435626 2.884781 2.823531 12 C 2.945908 3.711078 2.568245 2.118694 2.920552 13 H 3.754727 4.580708 3.044018 2.324684 3.791950 14 C 2.856285 3.727332 2.979022 2.495807 2.199992 15 H 2.944465 3.636122 3.508617 3.277235 1.977929 16 H 3.495311 4.479757 3.476874 2.737876 2.721990 6 7 8 9 10 6 H 0.000000 7 H 1.824644 0.000000 8 H 4.265526 3.828735 0.000000 9 H 4.740296 4.693398 2.998537 0.000000 10 C 3.702434 3.678859 2.777301 1.073474 0.000000 11 H 3.143006 3.632126 3.024644 1.805428 1.064368 12 C 3.599568 3.087413 3.406227 2.161979 1.395606 13 H 4.571500 3.750436 3.716607 2.445476 2.097569 14 C 2.776174 2.101778 4.009928 3.425787 2.467091 15 H 2.122276 2.077001 4.560782 3.981215 2.953107 16 H 3.379115 2.162735 4.479889 4.219625 3.351285 11 12 13 14 15 11 H 0.000000 12 C 2.130613 0.000000 13 H 3.046169 1.077873 0.000000 14 C 2.758087 1.367501 2.079370 0.000000 15 H 2.862283 2.196374 3.064717 1.066860 0.000000 16 H 3.774037 2.084135 2.329798 1.076771 1.800258 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 1.414902 -0.389217 -0.143190 2 1 0 1.939528 -0.898422 -0.932126 3 6 0 0.639704 -1.175061 0.710755 4 1 0 0.005207 -0.644680 1.382735 5 6 0 1.313921 0.979179 -0.171664 6 1 0 1.669467 1.476238 -1.057736 7 1 0 1.179877 1.602215 0.695477 8 1 0 0.843325 -2.204245 0.933808 9 1 0 -1.666108 -1.869865 -0.673103 10 6 0 -1.077320 -0.972576 -0.649705 11 1 0 -0.404696 -0.849734 -1.465404 12 6 0 -1.473034 0.145021 0.086571 13 1 0 -2.183257 -0.047999 0.874059 14 6 0 -0.831737 1.351627 0.140425 15 1 0 -0.371560 1.894953 -0.654072 16 1 0 -0.930396 1.907699 1.057205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6809128 3.6669064 2.5095793 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 230.7531519374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.548354026 A.U. after 13 cycles Convg = 0.2104D-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 -0.002310887 -0.015027613 -0.003434067 2 1 -0.002309893 0.003372086 0.000711411 3 6 -0.001015197 0.020323434 -0.002056907 4 1 0.004809703 -0.022815751 -0.001815134 5 6 0.008703636 -0.023371771 0.002523813 6 1 -0.004709447 -0.001323097 -0.002818883 7 1 0.004652821 -0.012251790 0.010839716 8 1 0.000772465 0.004026855 0.004521312 9 1 0.000306854 -0.002651504 -0.003913148 10 6 -0.006350264 -0.013363510 0.004542324 11 1 0.000974664 0.010462755 0.002156416 12 6 0.000841757 0.012742237 -0.005127214 13 1 0.000683356 -0.005501891 0.000120630 14 6 -0.003631913 0.015726862 0.000515892 15 1 0.003549673 0.023728834 -0.005660705 16 1 -0.004967328 0.005923863 -0.001105459 ------------------------------------------------------------------- Cartesian Forces: Max 0.023728834 RMS 0.008825691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014793255 RMS 0.003531478 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 --- 0.00263 0.00883 0.01148 0.01188 0.01257 Eigenvalues --- 0.01469 0.01649 0.01819 0.01880 0.02195 Eigenvalues --- 0.02351 0.02463 0.02569 0.02967 0.03579 Eigenvalues --- 0.03913 0.04391 0.05400 0.06231 0.07110 Eigenvalues --- 0.07920 0.08539 0.09272 0.10059 0.11466 Eigenvalues --- 0.12327 0.23751 0.24403 0.27332 0.28741 Eigenvalues --- 0.33180 0.35406 0.38964 0.39386 0.39881 Eigenvalues --- 0.40195 0.40257 0.40376 0.41734 0.49294 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D46 R14 D42 D50 1 0.36464 0.34179 0.32847 0.29282 0.24641 D53 D17 D45 A42 A37 1 -0.19073 0.18155 0.17401 -0.14411 0.14180 RFO step: Lambda0=3.568020320D-03 Lambda=-2.82402039D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.04879670 RMS(Int)= 0.00204773 Iteration 2 RMS(Cart)= 0.00173143 RMS(Int)= 0.00083273 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00083272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083272 Iteration 1 RMS(Cart)= 0.00012685 RMS(Int)= 0.00017675 Iteration 2 RMS(Cart)= 0.00007135 RMS(Int)= 0.00019719 Iteration 3 RMS(Cart)= 0.00004038 RMS(Int)= 0.00022375 Iteration 4 RMS(Cart)= 0.00002296 RMS(Int)= 0.00024223 Iteration 5 RMS(Cart)= 0.00001311 RMS(Int)= 0.00025363 Iteration 6 RMS(Cart)= 0.00000751 RMS(Int)= 0.00026039 Iteration 7 RMS(Cart)= 0.00000431 RMS(Int)= 0.00026435 Iteration 8 RMS(Cart)= 0.00000248 RMS(Int)= 0.00026664 Iteration 9 RMS(Cart)= 0.00000143 RMS(Int)= 0.00026796 Iteration 10 RMS(Cart)= 0.00000082 RMS(Int)= 0.00026873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03261 0.00020 0.00000 -0.00006 -0.00006 2.03255 R2 2.63731 -0.00248 0.00000 0.00472 0.00613 2.64344 R3 2.59348 -0.00503 0.00000 -0.00982 -0.00921 2.58427 R4 5.56423 0.00349 0.00000 -0.16718 -0.16850 5.39573 R5 2.01364 -0.00005 0.00000 -0.00463 -0.00384 2.00980 R6 2.02689 -0.00018 0.00000 -0.00047 -0.00047 2.02642 R7 4.15741 -0.00615 0.00000 0.00000 0.00000 4.15741 R8 4.60267 0.00277 0.00000 0.06236 0.06201 4.66467 R9 4.39547 0.00093 0.00000 0.04015 0.03990 4.43537 R10 4.00375 0.00941 0.00000 0.10833 0.10797 4.11172 R11 2.03407 0.00028 0.00000 0.00022 0.00022 2.03430 R12 2.03361 -0.00837 0.00000 0.00573 0.00678 2.04039 R13 4.15738 0.00838 0.00000 0.00000 0.00000 4.15738 R14 3.73774 0.01479 0.00000 -0.11102 -0.10799 3.62976 R15 3.97179 0.01173 0.00000 -0.01517 -0.01384 3.95794 R16 2.02857 0.00002 0.00000 -0.00058 -0.00058 2.02799 R17 2.01136 0.00096 0.00000 -0.00785 -0.00724 2.00412 R18 2.63731 -0.00205 0.00000 0.00184 0.00299 2.64030 R19 2.03689 0.00021 0.00000 -0.00057 -0.00057 2.03631 R20 2.58420 0.00051 0.00000 -0.01006 -0.01043 2.57378 R21 2.01607 -0.00432 0.00000 0.00938 0.01030 2.02637 R22 2.03480 0.00047 0.00000 -0.00064 -0.00064 2.03416 A1 2.04110 0.00058 0.00000 -0.01470 -0.01347 2.02763 A2 2.08598 -0.00135 0.00000 -0.00833 -0.00899 2.07699 A3 2.13638 -0.00357 0.00000 -0.05178 -0.05141 2.08497 A4 2.13325 0.00062 0.00000 0.02840 0.02747 2.16072 A5 1.77825 -0.00082 0.00000 0.05744 0.05572 1.83398 A6 2.02233 0.00158 0.00000 -0.00437 -0.00418 2.01815 A7 2.16772 -0.00186 0.00000 -0.00770 -0.00776 2.15996 A8 1.57410 0.00158 0.00000 0.00838 0.00817 1.58227 A9 1.17696 0.00162 0.00000 0.02726 0.02767 1.20464 A10 2.04823 -0.00067 0.00000 0.00285 0.00223 2.05046 A11 1.81484 0.00361 0.00000 0.02712 0.02693 1.84177 A12 1.94451 -0.00125 0.00000 -0.00061 -0.00007 1.94445 A13 1.97727 -0.00193 0.00000 -0.02594 -0.02560 1.95167 A14 1.78767 -0.00452 0.00000 -0.04042 -0.04068 1.74699 A15 2.04116 0.00072 0.00000 -0.00952 -0.00824 2.03292 A16 2.17695 -0.00152 0.00000 0.02847 0.02812 2.20507 A17 1.81071 0.00027 0.00000 -0.00384 -0.00580 1.80491 A18 2.02318 0.00051 0.00000 -0.01445 -0.01508 2.00810 A19 1.93988 -0.00253 0.00000 0.00424 0.00420 1.94408 A20 1.43730 -0.00056 0.00000 -0.00396 -0.00206 1.43524 A21 1.39218 0.00564 0.00000 0.02207 0.02176 1.41394 A22 1.94402 -0.00290 0.00000 -0.01506 -0.01449 1.92953 A23 1.53955 0.00330 0.00000 0.01318 0.01244 1.55199 A24 1.97376 -0.00370 0.00000 -0.04048 -0.04019 1.93357 A25 1.93828 0.00463 0.00000 0.04478 0.04508 1.98336 A26 2.01129 -0.00019 0.00000 0.00037 -0.00046 2.01082 A27 2.12392 -0.00170 0.00000 -0.00407 -0.00407 2.11985 A28 2.08412 0.00016 0.00000 -0.00956 -0.00920 2.07491 A29 1.51680 -0.00123 0.00000 -0.01097 -0.01003 1.50676 A30 1.54838 0.00233 0.00000 0.06825 0.06685 1.61524 A31 2.01403 0.00105 0.00000 0.00192 0.00225 2.01628 A32 2.20730 -0.00171 0.00000 0.00508 0.00336 2.21066 A33 2.02443 0.00031 0.00000 0.00463 0.00493 2.02936 A34 1.87802 -0.00185 0.00000 -0.00129 -0.00259 1.87543 A35 1.87294 -0.00080 0.00000 -0.01434 -0.01488 1.85806 A36 2.17055 -0.00628 0.00000 -0.03472 -0.03631 2.13424 A37 1.29024 0.00579 0.00000 -0.02063 -0.01989 1.27035 A38 1.37074 0.00229 0.00000 -0.01924 -0.01864 1.35210 A39 2.24248 -0.00235 0.00000 0.01997 0.01790 2.26038 A40 2.03334 0.00076 0.00000 0.00319 0.00357 2.03691 A41 1.99388 0.00135 0.00000 -0.01016 -0.01159 1.98229 A42 1.30510 0.00089 0.00000 0.07031 0.06902 1.37412 D1 -2.97422 -0.00309 0.00000 -0.04426 -0.04433 -3.01855 D2 0.49428 0.00036 0.00000 -0.01233 -0.01238 0.48189 D3 -1.53620 0.00137 0.00000 -0.01532 -0.01581 -1.55201 D4 -1.31401 0.00129 0.00000 0.00142 0.00064 -1.31336 D5 -0.06207 -0.00404 0.00000 -0.01910 -0.01932 -0.08138 D6 -2.87676 -0.00059 0.00000 0.01282 0.01263 -2.86413 D7 1.37595 0.00042 0.00000 0.00984 0.00921 1.38516 D8 1.59814 0.00034 0.00000 0.02658 0.02566 1.62380 D9 -0.59767 -0.00838 0.00000 -0.07411 -0.07471 -0.67238 D10 2.87082 -0.00493 0.00000 -0.04219 -0.04276 2.82807 D11 0.84034 -0.00393 0.00000 -0.04517 -0.04618 0.79416 D12 1.06254 -0.00400 0.00000 -0.02843 -0.02973 1.03281 D13 0.12570 -0.00104 0.00000 -0.04175 -0.04110 0.08460 D14 -2.69545 -0.00008 0.00000 -0.05530 -0.05642 -2.75188 D15 2.26814 -0.00363 0.00000 -0.04513 -0.04513 2.22301 D16 -2.78075 -0.00032 0.00000 -0.06689 -0.06640 -2.84715 D17 0.68129 0.00064 0.00000 -0.08044 -0.08172 0.59956 D18 -0.63831 -0.00291 0.00000 -0.07027 -0.07042 -0.70873 D19 2.50738 0.00252 0.00000 0.01593 0.01424 2.52161 D20 0.18594 0.00569 0.00000 0.02205 0.02137 0.20732 D21 1.23379 0.00340 0.00000 -0.00648 -0.00640 1.22740 D22 -2.21146 -0.00008 0.00000 -0.03809 -0.03812 -2.24958 D23 -0.01261 -0.00012 0.00000 -0.04806 -0.04819 -0.06080 D24 2.52706 0.00136 0.00000 0.06726 0.06761 2.59466 D25 -1.60031 0.00033 0.00000 0.06538 0.06543 -1.53487 D26 0.30640 0.00303 0.00000 0.07189 0.07224 0.37864 D27 2.46222 0.00200 0.00000 0.07000 0.07006 2.53229 D28 2.49034 0.00146 0.00000 0.05678 0.05671 2.54705 D29 -1.76623 0.00167 0.00000 0.05713 0.05778 -1.70845 D30 -0.14398 0.00564 0.00000 0.11251 0.11197 -0.03201 D31 2.05694 0.00493 0.00000 0.10670 0.10566 2.16260 D32 2.06394 0.00520 0.00000 0.10081 0.10054 2.16448 D33 -2.01833 0.00449 0.00000 0.09500 0.09423 -1.92410 D34 -1.63661 0.00249 0.00000 0.00043 0.00015 -1.63646 D35 1.20091 0.00121 0.00000 0.04722 0.04629 1.24720 D36 0.35601 0.00078 0.00000 -0.00989 -0.01000 0.34602 D37 -3.08965 -0.00050 0.00000 0.03690 0.03615 -3.05350 D38 3.10337 -0.00436 0.00000 -0.04903 -0.04851 3.05486 D39 -0.34230 -0.00564 0.00000 -0.00224 -0.00236 -0.34466 D40 0.82014 -0.00419 0.00000 -0.07493 -0.07665 0.74349 D41 0.36039 -0.00210 0.00000 -0.09979 -0.09918 0.26121 D42 2.04653 -0.00078 0.00000 -0.14562 -0.14723 1.89930 D43 -1.28241 -0.00224 0.00000 -0.05743 -0.05774 -1.34015 D44 -0.51607 -0.00325 0.00000 -0.10056 -0.10113 -0.61720 D45 -0.97582 -0.00116 0.00000 -0.12542 -0.12366 -1.09948 D46 0.71032 0.00015 0.00000 -0.17126 -0.17171 0.53861 D47 -2.61861 -0.00130 0.00000 -0.08306 -0.08223 -2.70084 D48 2.31988 -0.00443 0.00000 -0.05394 -0.05509 2.26479 D49 1.86013 -0.00234 0.00000 -0.07880 -0.07763 1.78250 D50 -2.73691 -0.00102 0.00000 -0.12463 -0.12568 -2.86259 D51 0.21734 -0.00248 0.00000 -0.03644 -0.03619 0.18115 D52 0.85744 -0.00410 0.00000 0.03099 0.03063 0.88807 D53 -1.26176 -0.00005 0.00000 0.08828 0.09059 -1.17117 D54 2.06366 0.00142 0.00000 0.00063 0.00213 2.06579 Item Value Threshold Converged? Maximum Force 0.010321 0.000450 NO RMS Force 0.003241 0.000300 NO Maximum Displacement 0.181872 0.001800 NO RMS Displacement 0.048612 0.001200 NO Predicted change in Energy=-6.175389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186770 -0.050890 -0.010400 2 1 0 0.456367 0.013328 1.028861 3 6 0 1.246849 -0.145856 -0.918136 4 1 0 0.978771 -0.091295 -1.945888 5 6 0 -1.108101 0.193895 -0.375848 6 1 0 -1.773794 0.519563 0.404954 7 1 0 -1.593578 -0.146677 -1.278141 8 1 0 2.200953 -0.572126 -0.677542 9 1 0 2.368097 2.361987 -1.239171 10 6 0 1.358721 2.046986 -1.055800 11 1 0 1.026249 2.156083 -0.054653 12 6 0 0.410436 2.004645 -2.081031 13 1 0 0.809368 1.976721 -3.081647 14 6 0 -0.914450 1.716524 -1.951938 15 1 0 -1.575064 1.898838 -1.127198 16 1 0 -1.410321 1.320334 -2.821336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075579 0.000000 3 C 1.398846 2.107367 0.000000 4 H 2.091653 3.022082 1.063540 0.000000 5 C 1.367539 2.110302 2.440348 2.627050 0.000000 6 H 2.083686 2.370475 3.364169 3.670997 1.076503 7 H 2.187689 3.090329 2.863151 2.658183 1.079727 8 H 2.184879 2.509610 1.072336 1.825822 3.409933 9 H 3.477074 3.783501 2.765780 2.906590 4.186873 10 C 2.620575 3.048905 2.200005 2.347096 3.159351 11 H 2.361655 2.467827 2.468440 2.937641 2.916985 12 C 2.926220 3.693086 2.583906 2.175829 2.914176 13 H 3.732479 4.569005 3.062272 2.365446 3.765170 14 C 2.847105 3.696644 3.034538 2.617734 2.199991 15 H 2.855300 3.511474 3.491085 3.339604 1.920785 16 H 3.511740 4.474014 3.582239 2.909787 2.709357 6 7 8 9 10 6 H 0.000000 7 H 1.819110 0.000000 8 H 4.261712 3.865254 0.000000 9 H 4.822129 4.689327 2.992053 0.000000 10 C 3.778819 3.684789 2.777081 1.073168 0.000000 11 H 3.275618 3.696366 3.034970 1.801676 1.060536 12 C 3.627182 3.047769 3.437365 2.160754 1.397189 13 H 4.577382 3.679077 3.769993 2.443929 2.100186 14 C 2.779591 2.094454 4.070348 3.420493 2.465680 15 H 2.071083 2.051161 4.534992 3.971846 2.938391 16 H 3.343994 2.137090 4.606360 4.226669 3.363441 11 12 13 14 15 11 H 0.000000 12 C 2.123292 0.000000 13 H 3.040050 1.077571 0.000000 14 C 2.749403 1.361984 2.077377 0.000000 15 H 2.825483 2.205267 3.084064 1.072309 0.000000 16 H 3.780196 2.081223 2.329297 1.076432 1.797752 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 1.398555 -0.392650 -0.159878 2 1 0 1.910517 -0.873464 -0.974484 3 6 0 0.641730 -1.225633 0.670858 4 1 0 0.047204 -0.730383 1.400505 5 6 0 1.331715 0.972980 -0.132459 6 1 0 1.735210 1.490493 -0.985823 7 1 0 1.166752 1.588134 0.739425 8 1 0 0.858140 -2.263705 0.830475 9 1 0 -1.728619 -1.843583 -0.613324 10 6 0 -1.116927 -0.961880 -0.624358 11 1 0 -0.504316 -0.847776 -1.482510 12 6 0 -1.459293 0.172414 0.116115 13 1 0 -2.149888 0.006842 0.926561 14 6 0 -0.818196 1.374037 0.106276 15 1 0 -0.281770 1.854604 -0.688173 16 1 0 -0.918734 1.983229 0.988027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6398605 3.6873954 2.4747956 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 230.3748825284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.553681605 A.U. after 12 cycles Convg = 0.7328D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003933042 -0.016814024 0.000770276 2 1 -0.002999059 0.003231374 0.001036502 3 6 -0.002808565 0.029230149 -0.004969684 4 1 0.004696938 -0.020541362 -0.004218225 5 6 0.007829026 -0.029312037 0.006141461 6 1 -0.004186137 -0.000126237 -0.002723682 7 1 0.008109248 -0.013271784 0.012261684 8 1 0.000530146 0.004230498 0.004022971 9 1 0.000364168 -0.002741329 -0.003617842 10 6 -0.003254955 -0.021242631 0.004764006 11 1 0.000244798 0.008543846 0.006243958 12 6 -0.003343343 0.014311896 -0.006921663 13 1 -0.000309579 -0.004710313 0.000007698 14 6 -0.004217473 0.015101854 -0.002824194 15 1 0.007271824 0.028539767 -0.008868674 16 1 -0.003993995 0.005570331 -0.001104594 ------------------------------------------------------------------- Cartesian Forces: Max 0.029312037 RMS 0.010437764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017781155 RMS 0.004055212 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00353 0.00545 0.01084 0.01161 0.01236 Eigenvalues --- 0.01466 0.01643 0.01782 0.01949 0.02230 Eigenvalues --- 0.02426 0.02479 0.02591 0.02959 0.03631 Eigenvalues --- 0.04037 0.05331 0.05490 0.06656 0.07400 Eigenvalues --- 0.08239 0.08572 0.09456 0.10520 0.11751 Eigenvalues --- 0.12473 0.24171 0.25360 0.27622 0.28906 Eigenvalues --- 0.33381 0.36126 0.38975 0.39520 0.39888 Eigenvalues --- 0.40198 0.40270 0.40390 0.41971 0.49901 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 D9 R9 D5 D1 1 0.41230 -0.27143 0.26516 -0.26016 -0.21754 R8 A14 D26 D17 A11 1 0.21057 -0.17634 0.16143 0.15416 0.14482 RFO step: Lambda0=2.837985359D-02 Lambda=-1.43198077D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.02631427 RMS(Int)= 0.00096398 Iteration 2 RMS(Cart)= 0.00081912 RMS(Int)= 0.00046887 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00046887 Iteration 1 RMS(Cart)= 0.00001350 RMS(Int)= 0.00001914 Iteration 2 RMS(Cart)= 0.00000767 RMS(Int)= 0.00002135 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00002425 Iteration 4 RMS(Cart)= 0.00000250 RMS(Int)= 0.00002627 Iteration 5 RMS(Cart)= 0.00000144 RMS(Int)= 0.00002752 Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.00002826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03255 0.00044 0.00000 -0.00015 -0.00015 2.03240 R2 2.64344 -0.00028 0.00000 -0.01678 -0.01674 2.62669 R3 2.58427 -0.00696 0.00000 0.00983 0.00990 2.59417 R4 5.39573 0.00313 0.00000 -0.01493 -0.01549 5.38024 R5 2.00980 0.00239 0.00000 -0.00564 -0.00447 2.00533 R6 2.02642 -0.00031 0.00000 -0.00066 -0.00066 2.02576 R7 4.15741 -0.00986 0.00000 0.00000 0.00000 4.15741 R8 4.66467 0.00090 0.00000 -0.08509 -0.08517 4.57951 R9 4.43537 -0.00028 0.00000 -0.13471 -0.13510 4.30027 R10 4.11172 0.00695 0.00000 -0.17924 -0.17896 3.93276 R11 2.03430 0.00057 0.00000 -0.00015 -0.00015 2.03415 R12 2.04039 -0.00954 0.00000 0.00472 0.00457 2.04496 R13 4.15738 0.01195 0.00000 0.00000 0.00000 4.15738 R14 3.62976 0.01778 0.00000 0.02710 0.02779 3.65755 R15 3.95794 0.01251 0.00000 0.00786 0.00813 3.96607 R16 2.02799 0.00016 0.00000 -0.00067 -0.00067 2.02733 R17 2.00412 0.00543 0.00000 -0.00579 -0.00574 1.99838 R18 2.64030 0.00207 0.00000 -0.00983 -0.01029 2.63001 R19 2.03631 0.00000 0.00000 -0.00038 -0.00038 2.03594 R20 2.57378 -0.00299 0.00000 0.01466 0.01495 2.58873 R21 2.02637 -0.00774 0.00000 0.00719 0.00734 2.03371 R22 2.03416 0.00068 0.00000 0.00045 0.00045 2.03461 A1 2.02763 0.00235 0.00000 0.01360 0.01401 2.04164 A2 2.07699 -0.00073 0.00000 -0.00551 -0.00497 2.07202 A3 2.08497 -0.00242 0.00000 -0.03175 -0.03182 2.05316 A4 2.16072 -0.00182 0.00000 -0.00638 -0.00741 2.15331 A5 1.83398 -0.00423 0.00000 0.00709 0.00690 1.84088 A6 2.01815 0.00276 0.00000 -0.01593 -0.01815 2.00000 A7 2.15996 -0.00278 0.00000 0.03457 0.03376 2.19372 A8 1.58227 0.00192 0.00000 -0.02043 -0.02109 1.56118 A9 1.20464 0.00063 0.00000 -0.03561 -0.03580 1.16884 A10 2.05046 -0.00110 0.00000 0.01433 0.01230 2.06276 A11 1.84177 0.00521 0.00000 -0.07435 -0.07445 1.76733 A12 1.94445 -0.00173 0.00000 -0.01219 -0.01180 1.93265 A13 1.95167 -0.00227 0.00000 0.01577 0.01605 1.96772 A14 1.74699 -0.00456 0.00000 0.08442 0.08548 1.83247 A15 2.03292 0.00112 0.00000 0.00934 0.00947 2.04239 A16 2.20507 -0.00394 0.00000 0.00581 0.00550 2.21058 A17 1.80491 0.00074 0.00000 -0.02709 -0.02758 1.77733 A18 2.00810 0.00279 0.00000 -0.00588 -0.00625 2.00186 A19 1.94408 -0.00332 0.00000 -0.00594 -0.00569 1.93839 A20 1.43524 0.00028 0.00000 -0.00806 -0.00777 1.42746 A21 1.41394 0.00578 0.00000 0.00615 0.00603 1.41997 A22 1.92953 -0.00283 0.00000 0.03466 0.03443 1.96396 A23 1.55199 0.00325 0.00000 -0.00943 -0.01013 1.54186 A24 1.93357 -0.00371 0.00000 0.05799 0.05809 1.99166 A25 1.98336 0.00497 0.00000 -0.04974 -0.05013 1.93323 A26 2.01082 0.00015 0.00000 -0.00072 -0.00067 2.01016 A27 2.11985 -0.00239 0.00000 0.02224 0.02213 2.14198 A28 2.07491 0.00046 0.00000 -0.01492 -0.01510 2.05981 A29 1.50676 -0.00123 0.00000 0.03689 0.03732 1.54408 A30 1.61524 0.00215 0.00000 -0.01298 -0.01297 1.60227 A31 2.01628 0.00184 0.00000 0.01036 0.01002 2.02631 A32 2.21066 -0.00263 0.00000 -0.01067 -0.01059 2.20007 A33 2.02936 0.00031 0.00000 0.00713 0.00698 2.03634 A34 1.87543 -0.00213 0.00000 0.00849 0.00817 1.88359 A35 1.85806 -0.00027 0.00000 0.01390 0.01374 1.87180 A36 2.13424 -0.00798 0.00000 0.00530 0.00524 2.13948 A37 1.27035 0.00675 0.00000 0.01424 0.01426 1.28461 A38 1.35210 0.00370 0.00000 0.01296 0.01297 1.36507 A39 2.26038 -0.00347 0.00000 0.00440 0.00396 2.26434 A40 2.03691 0.00060 0.00000 0.00252 0.00251 2.03943 A41 1.98229 0.00274 0.00000 -0.01054 -0.01099 1.97130 A42 1.37412 0.00296 0.00000 -0.01684 -0.01726 1.35686 D1 -3.01855 -0.00306 0.00000 0.13762 0.13732 -2.88123 D2 0.48189 0.00060 0.00000 0.03121 0.03074 0.51263 D3 -1.55201 0.00229 0.00000 0.04986 0.05047 -1.50154 D4 -1.31336 0.00234 0.00000 0.04149 0.04173 -1.27163 D5 -0.08138 -0.00423 0.00000 0.14683 0.14641 0.06502 D6 -2.86413 -0.00057 0.00000 0.04041 0.03982 -2.82430 D7 1.38516 0.00112 0.00000 0.05906 0.05956 1.44471 D8 1.62380 0.00117 0.00000 0.05069 0.05082 1.67462 D9 -0.67238 -0.00848 0.00000 0.11137 0.11109 -0.56129 D10 2.82807 -0.00482 0.00000 0.00496 0.00451 2.83257 D11 0.79416 -0.00313 0.00000 0.02361 0.02424 0.81840 D12 1.03281 -0.00308 0.00000 0.01524 0.01550 1.04831 D13 0.08460 -0.00005 0.00000 -0.01976 -0.01967 0.06493 D14 -2.75188 -0.00051 0.00000 -0.05603 -0.05634 -2.80822 D15 2.22301 -0.00303 0.00000 -0.04180 -0.04159 2.18142 D16 -2.84715 0.00083 0.00000 -0.03129 -0.03098 -2.87812 D17 0.59956 0.00036 0.00000 -0.06756 -0.06765 0.53191 D18 -0.70873 -0.00216 0.00000 -0.05333 -0.05290 -0.76163 D19 2.52161 0.00326 0.00000 -0.02520 -0.02511 2.49651 D20 0.20732 0.00630 0.00000 -0.02399 -0.02432 0.18300 D21 1.22740 0.00387 0.00000 -0.05120 -0.05101 1.17639 D22 -2.24958 0.00002 0.00000 0.05314 0.05230 -2.19728 D23 -0.06080 0.00057 0.00000 0.02219 0.02136 -0.03943 D24 2.59466 0.00014 0.00000 -0.05186 -0.05236 2.54231 D25 -1.53487 -0.00168 0.00000 -0.02392 -0.02441 -1.55928 D26 0.37864 0.00283 0.00000 -0.07653 -0.07612 0.30252 D27 2.53229 0.00100 0.00000 -0.04859 -0.04817 2.48411 D28 2.54705 0.00136 0.00000 -0.00912 -0.00896 2.53809 D29 -1.70845 0.00154 0.00000 -0.00067 -0.00082 -1.70927 D30 -0.03201 0.00578 0.00000 0.01966 0.01898 -0.01302 D31 2.16260 0.00508 0.00000 0.03604 0.03548 2.19808 D32 2.16448 0.00572 0.00000 0.00986 0.00968 2.17416 D33 -1.92410 0.00502 0.00000 0.02624 0.02618 -1.89792 D34 -1.63646 0.00294 0.00000 -0.03427 -0.03400 -1.67047 D35 1.24720 0.00083 0.00000 -0.00076 -0.00047 1.24674 D36 0.34602 0.00110 0.00000 0.00652 0.00656 0.35258 D37 -3.05350 -0.00100 0.00000 0.04002 0.04010 -3.01341 D38 3.05486 -0.00354 0.00000 0.02357 0.02332 3.07818 D39 -0.34466 -0.00565 0.00000 0.05708 0.05686 -0.28780 D40 0.74349 -0.00326 0.00000 -0.00457 -0.00531 0.73818 D41 0.26121 -0.00069 0.00000 -0.00939 -0.00985 0.25136 D42 1.89930 -0.00011 0.00000 0.01915 0.01864 1.91794 D43 -1.34015 -0.00169 0.00000 -0.03055 -0.03112 -1.37127 D44 -0.61720 -0.00164 0.00000 -0.00378 -0.00398 -0.62118 D45 -1.09948 0.00093 0.00000 -0.00859 -0.00851 -1.10800 D46 0.53861 0.00151 0.00000 0.01995 0.01998 0.55859 D47 -2.70084 -0.00007 0.00000 -0.02976 -0.02979 -2.73063 D48 2.26479 -0.00356 0.00000 0.03033 0.03010 2.29489 D49 1.78250 -0.00100 0.00000 0.02552 0.02556 1.80807 D50 -2.86259 -0.00042 0.00000 0.05406 0.05405 -2.80854 D51 0.18115 -0.00200 0.00000 0.00436 0.00429 0.18544 D52 0.88807 -0.00633 0.00000 0.01010 0.01016 0.89823 D53 -1.17117 -0.00085 0.00000 -0.00812 -0.00818 -1.17936 D54 2.06579 0.00078 0.00000 0.03975 0.03944 2.10523 Item Value Threshold Converged? Maximum Force 0.011348 0.000450 NO RMS Force 0.003441 0.000300 NO Maximum Displacement 0.145516 0.001800 NO RMS Displacement 0.026415 0.001200 NO Predicted change in Energy= 5.716266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196767 -0.027841 -0.004948 2 1 0 0.471358 0.090331 1.028172 3 6 0 1.233173 -0.159950 -0.921719 4 1 0 0.946680 -0.025195 -1.934562 5 6 0 -1.110633 0.180566 -0.367974 6 1 0 -1.784702 0.514401 0.402010 7 1 0 -1.593345 -0.166833 -1.272044 8 1 0 2.195807 -0.586438 -0.720232 9 1 0 2.371022 2.374898 -1.203204 10 6 0 1.365164 2.031965 -1.056303 11 1 0 1.009078 2.094896 -0.062550 12 6 0 0.428558 1.984811 -2.084646 13 1 0 0.824520 1.982270 -3.086613 14 6 0 -0.903708 1.696139 -1.949170 15 1 0 -1.571759 1.898874 -1.130148 16 1 0 -1.410709 1.319165 -2.820984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075501 0.000000 3 C 1.389985 2.108335 0.000000 4 H 2.070214 3.002843 1.061173 0.000000 5 C 1.372777 2.111886 2.432285 2.594045 0.000000 6 H 2.094244 2.379437 3.363715 3.634718 1.076424 7 H 2.197578 3.101632 2.848153 2.628825 1.082145 8 H 2.195410 2.547284 1.071986 1.830276 3.412466 9 H 3.454903 3.715777 2.792738 2.885147 4.199359 10 C 2.591003 2.985609 2.200005 2.275604 3.167182 11 H 2.273583 2.344589 2.423370 2.828977 2.872477 12 C 2.903383 3.644244 2.569008 2.081129 2.927690 13 H 3.732462 4.542643 3.072925 2.317770 3.792354 14 C 2.821905 3.651574 3.011143 2.527279 2.199991 15 H 2.847102 3.479009 3.485662 3.269810 1.935492 16 H 3.511190 4.457376 3.575625 2.854878 2.720976 6 7 8 9 10 6 H 0.000000 7 H 1.817458 0.000000 8 H 4.279687 3.852043 0.000000 9 H 4.827856 4.709707 3.005573 0.000000 10 C 3.788315 3.692429 2.767480 1.072815 0.000000 11 H 3.243299 3.653889 3.005067 1.798439 1.057498 12 C 3.639241 3.062350 3.405307 2.168472 1.391741 13 H 4.597082 3.709094 3.752126 2.468411 2.101648 14 C 2.775013 2.098753 4.040723 3.426519 2.461254 15 H 2.075962 2.070688 4.532037 3.972085 2.940864 16 H 3.342933 2.154243 4.588184 4.246559 3.365658 11 12 13 14 15 11 H 0.000000 12 C 2.106655 0.000000 13 H 3.031782 1.077372 0.000000 14 C 2.716081 1.369897 2.088641 0.000000 15 H 2.799806 2.218044 3.094650 1.076192 0.000000 16 H 3.750478 2.090019 2.346596 1.076670 1.794693 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 1.358663 -0.460622 -0.169035 2 1 0 1.808826 -0.961857 -1.007377 3 6 0 0.586380 -1.235443 0.688456 4 1 0 -0.034444 -0.680693 1.346421 5 6 0 1.387857 0.911211 -0.127341 6 1 0 1.811851 1.417390 -0.977459 7 1 0 1.248257 1.534130 0.746457 8 1 0 0.726635 -2.279925 0.884768 9 1 0 -1.801481 -1.768526 -0.658142 10 6 0 -1.151470 -0.915811 -0.622168 11 1 0 -0.490676 -0.819007 -1.442096 12 6 0 -1.447929 0.225617 0.116885 13 1 0 -2.170439 0.104382 0.906829 14 6 0 -0.744617 1.401093 0.101848 15 1 0 -0.196291 1.864527 -0.699873 16 1 0 -0.835546 2.033310 0.968596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6610012 3.7119204 2.4954614 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 230.9682981991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.546863318 A.U. after 12 cycles Convg = 0.6090D-08 -V/T = 2.0011 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 -0.013233522 -0.023113553 0.004746139 2 1 -0.002901094 -0.000064138 0.001249476 3 6 0.002712028 0.031438021 -0.007273805 4 1 0.004390989 -0.028918679 -0.007016078 5 6 0.011660890 -0.023429959 0.003388659 6 1 -0.002892850 0.000507055 -0.002220995 7 1 0.009460069 -0.014623961 0.014081325 8 1 -0.000276746 0.003692335 0.005030471 9 1 0.000744624 -0.003846728 -0.005141120 10 6 -0.003280164 -0.016195159 0.007246788 11 1 0.000614546 0.012256913 0.008136005 12 6 -0.010347778 0.018958216 -0.007245353 13 1 -0.000681140 -0.005622233 -0.000254556 14 6 -0.003450240 0.017276271 -0.003257490 15 1 0.010336525 0.027206001 -0.010319366 16 1 -0.002856136 0.004479598 -0.001150099 ------------------------------------------------------------------- Cartesian Forces: Max 0.031438021 RMS 0.011533658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017781448 RMS 0.004501194 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 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00525 0.00823 0.00968 0.01156 0.01237 Eigenvalues --- 0.01466 0.01646 0.01940 0.02128 0.02244 Eigenvalues --- 0.02432 0.02511 0.02568 0.02832 0.03605 Eigenvalues --- 0.04039 0.05387 0.05446 0.06816 0.07485 Eigenvalues --- 0.08503 0.08593 0.09476 0.10689 0.12010 Eigenvalues --- 0.12518 0.24178 0.26504 0.28056 0.28938 Eigenvalues --- 0.33586 0.36379 0.38982 0.39577 0.39889 Eigenvalues --- 0.40197 0.40274 0.40398 0.41982 0.50032 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D46 D42 D33 D31 1 0.35191 0.28938 0.25412 -0.22359 -0.21826 D45 D32 R14 D30 D50 1 0.20333 -0.20242 0.19993 -0.19709 0.19459 RFO step: Lambda0=8.472317917D-03 Lambda=-3.03199828D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.264 Iteration 1 RMS(Cart)= 0.02762255 RMS(Int)= 0.00107578 Iteration 2 RMS(Cart)= 0.00086132 RMS(Int)= 0.00057729 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00057729 Iteration 1 RMS(Cart)= 0.00004509 RMS(Int)= 0.00006451 Iteration 2 RMS(Cart)= 0.00002582 RMS(Int)= 0.00007196 Iteration 3 RMS(Cart)= 0.00001481 RMS(Int)= 0.00008175 Iteration 4 RMS(Cart)= 0.00000850 RMS(Int)= 0.00008860 Iteration 5 RMS(Cart)= 0.00000489 RMS(Int)= 0.00009285 Iteration 6 RMS(Cart)= 0.00000281 RMS(Int)= 0.00009539 Iteration 7 RMS(Cart)= 0.00000162 RMS(Int)= 0.00009687 Iteration 8 RMS(Cart)= 0.00000093 RMS(Int)= 0.00009774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03240 0.00045 0.00000 0.00094 0.00094 2.03335 R2 2.62669 0.00283 0.00000 -0.01511 -0.01475 2.61194 R3 2.59417 -0.01094 0.00000 0.00457 0.00438 2.59855 R4 5.38024 0.00254 0.00000 0.20014 0.19927 5.57952 R5 2.00533 0.00264 0.00000 0.00331 0.00379 2.00911 R6 2.02576 -0.00077 0.00000 0.00053 0.00053 2.02629 R7 4.15741 -0.00722 0.00000 0.00000 0.00000 4.15741 R8 4.57951 0.00407 0.00000 -0.00043 -0.00047 4.57903 R9 4.30027 0.00271 0.00000 0.03965 0.03959 4.33986 R10 3.93276 0.01006 0.00000 0.04927 0.04955 3.98231 R11 2.03415 0.00038 0.00000 -0.00002 -0.00002 2.03413 R12 2.04496 -0.01064 0.00000 -0.01871 -0.01897 2.02599 R13 4.15738 0.01239 0.00000 0.00000 0.00000 4.15738 R14 3.65755 0.01778 0.00000 0.15714 0.15862 3.81617 R15 3.96607 0.01176 0.00000 0.07269 0.07310 4.03917 R16 2.02733 0.00017 0.00000 0.00058 0.00058 2.02791 R17 1.99838 0.00601 0.00000 0.00076 0.00085 1.99923 R18 2.63001 0.00400 0.00000 -0.01750 -0.01744 2.61257 R19 2.03594 0.00000 0.00000 0.00082 0.00082 2.03676 R20 2.58873 -0.00782 0.00000 0.01553 0.01527 2.60400 R21 2.03371 -0.00980 0.00000 -0.00418 -0.00323 2.03047 R22 2.03461 0.00071 0.00000 0.00043 0.00043 2.03504 A1 2.04164 0.00300 0.00000 -0.00068 -0.00013 2.04151 A2 2.07202 0.00043 0.00000 -0.00437 -0.00498 2.06704 A3 2.05316 -0.00139 0.00000 0.01917 0.01966 2.07281 A4 2.15331 -0.00377 0.00000 0.00073 0.00044 2.15376 A5 1.84088 -0.00589 0.00000 -0.02375 -0.02458 1.81630 A6 2.00000 0.00309 0.00000 0.00367 0.00312 2.00312 A7 2.19372 -0.00319 0.00000 -0.00275 -0.00263 2.19108 A8 1.56118 0.00239 0.00000 0.00438 0.00458 1.56576 A9 1.16884 0.00153 0.00000 0.00176 0.00198 1.17082 A10 2.06276 -0.00101 0.00000 -0.00406 -0.00375 2.05900 A11 1.76733 0.00578 0.00000 0.01734 0.01716 1.78449 A12 1.93265 -0.00100 0.00000 -0.00907 -0.00918 1.92347 A13 1.96772 -0.00230 0.00000 -0.00515 -0.00521 1.96251 A14 1.83247 -0.00484 0.00000 -0.02264 -0.02263 1.80983 A15 2.04239 -0.00003 0.00000 -0.00527 -0.00486 2.03753 A16 2.21058 -0.00448 0.00000 -0.01367 -0.01438 2.19620 A17 1.77733 0.00312 0.00000 0.01356 0.01294 1.79028 A18 2.00186 0.00409 0.00000 0.00865 0.00814 2.00999 A19 1.93839 -0.00382 0.00000 -0.01346 -0.01366 1.92473 A20 1.42746 0.00044 0.00000 -0.01093 -0.00901 1.41845 A21 1.41997 0.00573 0.00000 0.01640 0.01604 1.43601 A22 1.96396 -0.00316 0.00000 -0.01129 -0.01136 1.95260 A23 1.54186 0.00324 0.00000 0.00922 0.00934 1.55120 A24 1.99166 -0.00443 0.00000 -0.00423 -0.00420 1.98746 A25 1.93323 0.00563 0.00000 -0.00468 -0.00478 1.92845 A26 2.01016 -0.00056 0.00000 -0.00044 -0.00045 2.00971 A27 2.14198 -0.00287 0.00000 -0.00196 -0.00196 2.14002 A28 2.05981 0.00193 0.00000 0.00372 0.00369 2.06350 A29 1.54408 -0.00145 0.00000 -0.01695 -0.01692 1.52717 A30 1.60227 0.00207 0.00000 -0.02918 -0.02928 1.57299 A31 2.02631 0.00197 0.00000 -0.00483 -0.00491 2.02140 A32 2.20007 -0.00211 0.00000 0.00559 0.00451 2.20458 A33 2.03634 -0.00038 0.00000 -0.01017 -0.01013 2.02621 A34 1.88359 -0.00211 0.00000 -0.00480 -0.00481 1.87878 A35 1.87180 -0.00026 0.00000 -0.00053 -0.00152 1.87028 A36 2.13948 -0.00876 0.00000 0.01150 0.01107 2.15055 A37 1.28461 0.00712 0.00000 0.04873 0.04939 1.33401 A38 1.36507 0.00409 0.00000 0.00678 0.00693 1.37199 A39 2.26434 -0.00335 0.00000 -0.00778 -0.01005 2.25430 A40 2.03943 0.00007 0.00000 -0.01081 -0.01083 2.02860 A41 1.97130 0.00313 0.00000 0.00911 0.00858 1.97988 A42 1.35686 0.00462 0.00000 -0.07742 -0.07764 1.27922 D1 -2.88123 -0.00446 0.00000 -0.02817 -0.02826 -2.90949 D2 0.51263 0.00072 0.00000 -0.01315 -0.01310 0.49953 D3 -1.50154 0.00116 0.00000 -0.00415 -0.00416 -1.50570 D4 -1.27163 0.00174 0.00000 -0.00855 -0.00853 -1.28017 D5 0.06502 -0.00643 0.00000 -0.05438 -0.05488 0.01014 D6 -2.82430 -0.00125 0.00000 -0.03935 -0.03973 -2.86403 D7 1.44471 -0.00080 0.00000 -0.03035 -0.03078 1.41393 D8 1.67462 -0.00023 0.00000 -0.03475 -0.03516 1.63946 D9 -0.56129 -0.00948 0.00000 -0.02437 -0.02403 -0.58532 D10 2.83257 -0.00430 0.00000 -0.00935 -0.00888 2.82370 D11 0.81840 -0.00386 0.00000 -0.00035 0.00007 0.81847 D12 1.04831 -0.00328 0.00000 -0.00475 -0.00431 1.04400 D13 0.06493 -0.00013 0.00000 0.03211 0.03271 0.09764 D14 -2.80822 0.00116 0.00000 0.07851 0.07815 -2.73007 D15 2.18142 -0.00267 0.00000 0.02214 0.02224 2.20366 D16 -2.87812 0.00161 0.00000 0.05834 0.05918 -2.81894 D17 0.53191 0.00290 0.00000 0.10474 0.10462 0.63653 D18 -0.76163 -0.00094 0.00000 0.04837 0.04872 -0.71292 D19 2.49651 0.00362 0.00000 0.01328 0.01225 2.50876 D20 0.18300 0.00625 0.00000 0.02075 0.01956 0.20256 D21 1.17639 0.00403 0.00000 0.02977 0.02989 1.20627 D22 -2.19728 -0.00113 0.00000 0.01604 0.01602 -2.18126 D23 -0.03943 -0.00018 0.00000 0.02049 0.02045 -0.01899 D24 2.54231 0.00131 0.00000 -0.01297 -0.01286 2.52944 D25 -1.55928 -0.00112 0.00000 -0.01355 -0.01345 -1.57273 D26 0.30252 0.00400 0.00000 -0.00941 -0.00949 0.29303 D27 2.48411 0.00156 0.00000 -0.00999 -0.01007 2.47404 D28 2.53809 0.00179 0.00000 -0.02398 -0.02394 2.51415 D29 -1.70927 0.00135 0.00000 -0.03412 -0.03319 -1.74247 D30 -0.01302 0.00600 0.00000 -0.06061 -0.06030 -0.07332 D31 2.19808 0.00460 0.00000 -0.07720 -0.07742 2.12066 D32 2.17416 0.00587 0.00000 -0.06563 -0.06540 2.10876 D33 -1.89792 0.00447 0.00000 -0.08222 -0.08252 -1.98044 D34 -1.67047 0.00314 0.00000 0.02414 0.02425 -1.64622 D35 1.24674 0.00036 0.00000 -0.02813 -0.02823 1.21851 D36 0.35258 0.00074 0.00000 0.01625 0.01637 0.36895 D37 -3.01341 -0.00205 0.00000 -0.03601 -0.03611 -3.04951 D38 3.07818 -0.00352 0.00000 0.01986 0.01992 3.09810 D39 -0.28780 -0.00631 0.00000 -0.03240 -0.03256 -0.32036 D40 0.73818 -0.00334 0.00000 0.03619 0.03516 0.77334 D41 0.25136 -0.00074 0.00000 0.05583 0.05573 0.30708 D42 1.91794 -0.00042 0.00000 0.13299 0.13248 2.05042 D43 -1.37127 -0.00139 0.00000 0.04798 0.04806 -1.32321 D44 -0.62118 -0.00140 0.00000 0.05423 0.05375 -0.56743 D45 -1.10800 0.00120 0.00000 0.07386 0.07431 -1.03368 D46 0.55859 0.00152 0.00000 0.15103 0.15107 0.70965 D47 -2.73063 0.00055 0.00000 0.06602 0.06664 -2.66398 D48 2.29489 -0.00394 0.00000 0.00232 0.00175 2.29663 D49 1.80807 -0.00134 0.00000 0.02195 0.02231 1.83037 D50 -2.80854 -0.00102 0.00000 0.09912 0.09906 -2.70948 D51 0.18544 -0.00199 0.00000 0.01411 0.01464 0.20008 D52 0.89823 -0.00786 0.00000 -0.03509 -0.03338 0.86485 D53 -1.17936 -0.00161 0.00000 -0.08750 -0.08550 -1.26486 D54 2.10523 -0.00048 0.00000 -0.00385 -0.00171 2.10351 Item Value Threshold Converged? Maximum Force 0.011963 0.000450 NO RMS Force 0.004052 0.000300 NO Maximum Displacement 0.115952 0.001800 NO RMS Displacement 0.027744 0.001200 NO Predicted change in Energy=-4.955951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205159 -0.048530 -0.011271 2 1 0 0.488149 0.053042 1.021868 3 6 0 1.228620 -0.159884 -0.933520 4 1 0 0.930817 -0.035897 -1.946577 5 6 0 -1.103692 0.191126 -0.358202 6 1 0 -1.751258 0.558836 0.419049 7 1 0 -1.604383 -0.195269 -1.223893 8 1 0 2.198003 -0.576078 -0.741600 9 1 0 2.361201 2.371004 -1.184082 10 6 0 1.351973 2.033834 -1.044914 11 1 0 0.994132 2.084441 -0.050611 12 6 0 0.427128 2.006513 -2.072171 13 1 0 0.834179 1.997030 -3.070111 14 6 0 -0.908579 1.687163 -1.959378 15 1 0 -1.608952 1.959856 -1.191508 16 1 0 -1.375225 1.274872 -2.837993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 C 1.382178 2.101708 0.000000 4 H 2.066918 3.002588 1.063177 0.000000 5 C 1.375095 2.111307 2.427731 2.591081 0.000000 6 H 2.093235 2.373639 3.350474 3.625385 1.076416 7 H 2.183214 3.079576 2.848065 2.641006 1.072106 8 H 2.187034 2.535589 1.072266 1.830171 3.411273 9 H 3.446469 3.707761 2.784047 2.901821 4.176054 10 C 2.592265 2.990203 2.200006 2.296553 3.146019 11 H 2.274553 2.352194 2.423120 2.845089 2.842555 12 C 2.918866 3.659624 2.575305 2.107348 2.928605 13 H 3.733159 4.543470 3.061517 2.324749 3.790921 14 C 2.836928 3.675463 3.005260 2.520412 2.199990 15 H 2.952553 3.596221 3.551292 3.317166 2.019428 16 H 3.498480 4.456856 3.530660 2.798316 2.719853 6 7 8 9 10 6 H 0.000000 7 H 1.813698 0.000000 8 H 4.269871 3.851722 0.000000 9 H 4.771404 4.723684 2.984580 0.000000 10 C 3.734816 3.706882 2.760327 1.073122 0.000000 11 H 3.175723 3.650472 3.000856 1.798820 1.057946 12 C 3.612106 3.113592 3.402381 2.159211 1.382513 13 H 4.574617 3.763147 3.728654 2.455352 2.090667 14 C 2.764081 2.137435 4.031885 3.429312 2.463031 15 H 2.139392 2.155373 4.596334 3.991392 2.965475 16 H 3.355954 2.195256 4.537493 4.230580 3.350935 11 12 13 14 15 11 H 0.000000 12 C 2.101016 0.000000 13 H 3.024996 1.077805 0.000000 14 C 2.724248 1.377976 2.089725 0.000000 15 H 2.844857 2.218866 3.082114 1.074481 0.000000 16 H 3.746833 2.090517 2.335992 1.076897 1.798540 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 1.383539 -0.418359 -0.158162 2 1 0 1.858065 -0.910700 -0.988947 3 6 0 0.631169 -1.207290 0.691511 4 1 0 0.004162 -0.669179 1.360574 5 6 0 1.346937 0.956192 -0.145689 6 1 0 1.718243 1.458583 -1.022277 7 1 0 1.245710 1.573482 0.725010 8 1 0 0.797308 -2.248679 0.885572 9 1 0 -1.718851 -1.831502 -0.664469 10 6 0 -1.110040 -0.948544 -0.628060 11 1 0 -0.448093 -0.824910 -1.444020 12 6 0 -1.463365 0.170568 0.102756 13 1 0 -2.171544 0.007115 0.898639 14 6 0 -0.795807 1.375870 0.123522 15 1 0 -0.344899 1.915881 -0.688623 16 1 0 -0.894697 1.959290 1.023272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6665159 3.6963801 2.4982448 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 230.8918591429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.551588115 A.U. after 12 cycles Convg = 0.6026D-08 -V/T = 2.0011 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 -0.008156509 -0.019353688 0.007804575 2 1 -0.002275729 0.000577481 0.001082219 3 6 0.001402526 0.021894800 -0.008628427 4 1 0.005548897 -0.025998757 -0.005400270 5 6 0.010863759 -0.013580721 0.000576638 6 1 -0.003640962 -0.000605407 -0.002503932 7 1 0.005023682 -0.013785736 0.006955058 8 1 -0.000093308 0.003983665 0.004862255 9 1 0.000793871 -0.004012108 -0.004847899 10 6 -0.002756675 -0.007714880 0.008330082 11 1 0.000922215 0.011096120 0.007997254 12 6 -0.009814078 0.013310435 -0.011000343 13 1 -0.000308286 -0.005361292 -0.000315730 14 6 -0.002549292 0.013302287 0.003513840 15 1 0.008948434 0.021315198 -0.007635891 16 1 -0.003908545 0.004932604 -0.000789431 ------------------------------------------------------------------- Cartesian Forces: Max 0.025998757 RMS 0.009177736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012663303 RMS 0.003646837 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00424 0.00898 0.01008 0.01215 0.01261 Eigenvalues --- 0.01458 0.01646 0.01924 0.02066 0.02290 Eigenvalues --- 0.02469 0.02531 0.02644 0.02828 0.03576 Eigenvalues --- 0.04069 0.05307 0.05560 0.06707 0.07336 Eigenvalues --- 0.08245 0.08563 0.09370 0.10731 0.11869 Eigenvalues --- 0.12561 0.24110 0.26308 0.28072 0.28953 Eigenvalues --- 0.33580 0.36057 0.38978 0.39506 0.39890 Eigenvalues --- 0.40198 0.40273 0.40388 0.41972 0.49826 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D46 D42 R14 D50 1 0.39646 0.30701 0.27240 0.26600 0.23455 D33 D32 D53 D31 D30 1 -0.18322 -0.17749 -0.17605 -0.17525 -0.16952 RFO step: Lambda0=9.092928913D-03 Lambda=-2.52725164D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.02449500 RMS(Int)= 0.00103833 Iteration 2 RMS(Cart)= 0.00075770 RMS(Int)= 0.00053235 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00053235 Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00003284 Iteration 2 RMS(Cart)= 0.00001319 RMS(Int)= 0.00003664 Iteration 3 RMS(Cart)= 0.00000758 RMS(Int)= 0.00004163 Iteration 4 RMS(Cart)= 0.00000436 RMS(Int)= 0.00004512 Iteration 5 RMS(Cart)= 0.00000251 RMS(Int)= 0.00004729 Iteration 6 RMS(Cart)= 0.00000144 RMS(Int)= 0.00004859 Iteration 7 RMS(Cart)= 0.00000083 RMS(Int)= 0.00004935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00050 0.00000 0.00054 0.00054 2.03388 R2 2.61194 0.00359 0.00000 -0.00734 -0.00704 2.60490 R3 2.59855 -0.00620 0.00000 0.01322 0.01300 2.61156 R4 5.57952 0.00295 0.00000 0.20000 0.19931 5.77883 R5 2.00911 0.00193 0.00000 -0.00460 -0.00426 2.00485 R6 2.02629 -0.00076 0.00000 0.00050 0.00050 2.02678 R7 4.15741 -0.00489 0.00000 0.00000 0.00000 4.15741 R8 4.57903 0.00468 0.00000 0.01295 0.01283 4.59186 R9 4.33986 0.00338 0.00000 -0.00061 -0.00084 4.33901 R10 3.98231 0.00968 0.00000 0.01970 0.02016 4.00247 R11 2.03413 0.00018 0.00000 0.00014 0.00014 2.03428 R12 2.02599 -0.00525 0.00000 0.00512 0.00481 2.03079 R13 4.15738 0.00816 0.00000 0.00000 0.00000 4.15738 R14 3.81617 0.01266 0.00000 0.16985 0.17053 3.98669 R15 4.03917 0.00935 0.00000 0.06786 0.06806 4.10723 R16 2.02791 0.00011 0.00000 0.00074 0.00074 2.02865 R17 1.99923 0.00533 0.00000 0.00651 0.00663 2.00585 R18 2.61257 0.00494 0.00000 -0.00364 -0.00342 2.60915 R19 2.03676 0.00022 0.00000 0.00043 0.00043 2.03718 R20 2.60400 -0.00642 0.00000 0.00947 0.00924 2.61323 R21 2.03047 -0.00815 0.00000 -0.01054 -0.00985 2.02063 R22 2.03504 0.00045 0.00000 0.00030 0.00030 2.03534 A1 2.04151 0.00261 0.00000 0.00333 0.00372 2.04523 A2 2.06704 0.00098 0.00000 -0.00201 -0.00254 2.06450 A3 2.07281 -0.00141 0.00000 0.01512 0.01555 2.08837 A4 2.15376 -0.00398 0.00000 -0.00651 -0.00673 2.14703 A5 1.81630 -0.00468 0.00000 -0.02920 -0.02988 1.78642 A6 2.00312 0.00270 0.00000 0.01894 0.01865 2.02177 A7 2.19108 -0.00266 0.00000 -0.00604 -0.00612 2.18496 A8 1.56576 0.00160 0.00000 0.00231 0.00262 1.56838 A9 1.17082 0.00106 0.00000 -0.00132 -0.00097 1.16985 A10 2.05900 -0.00090 0.00000 -0.00705 -0.00702 2.05199 A11 1.78449 0.00510 0.00000 0.00164 0.00145 1.78594 A12 1.92347 -0.00096 0.00000 -0.01950 -0.01966 1.90381 A13 1.96251 -0.00235 0.00000 -0.01555 -0.01570 1.94681 A14 1.80983 -0.00380 0.00000 0.00104 0.00117 1.81100 A15 2.03753 -0.00020 0.00000 -0.00575 -0.00541 2.03213 A16 2.19620 -0.00298 0.00000 0.00119 0.00048 2.19668 A17 1.79028 0.00319 0.00000 0.01328 0.01303 1.80331 A18 2.00999 0.00250 0.00000 -0.00691 -0.00726 2.00273 A19 1.92473 -0.00319 0.00000 -0.00908 -0.00944 1.91529 A20 1.41845 -0.00022 0.00000 -0.00086 0.00047 1.41892 A21 1.43601 0.00566 0.00000 0.01252 0.01207 1.44808 A22 1.95260 -0.00302 0.00000 -0.02807 -0.02826 1.92434 A23 1.55120 0.00248 0.00000 0.00843 0.00878 1.55999 A24 1.98746 -0.00426 0.00000 -0.02329 -0.02343 1.96403 A25 1.92845 0.00482 0.00000 0.00566 0.00560 1.93405 A26 2.00971 -0.00066 0.00000 -0.00325 -0.00332 2.00639 A27 2.14002 -0.00243 0.00000 0.00061 0.00057 2.14059 A28 2.06350 0.00210 0.00000 0.00913 0.00900 2.07250 A29 1.52717 -0.00111 0.00000 -0.01471 -0.01456 1.51261 A30 1.57299 0.00229 0.00000 -0.01041 -0.01049 1.56250 A31 2.02140 0.00162 0.00000 0.00487 0.00487 2.02627 A32 2.20458 -0.00186 0.00000 -0.01409 -0.01486 2.18972 A33 2.02621 -0.00018 0.00000 0.00103 0.00119 2.02740 A34 1.87878 -0.00120 0.00000 0.00103 0.00133 1.88011 A35 1.87028 -0.00039 0.00000 0.00550 0.00489 1.87517 A36 2.15055 -0.00616 0.00000 0.01676 0.01665 2.16720 A37 1.33401 0.00700 0.00000 0.05961 0.06016 1.39417 A38 1.37199 0.00184 0.00000 0.00836 0.00856 1.38055 A39 2.25430 -0.00317 0.00000 -0.01143 -0.01421 2.24008 A40 2.02860 0.00016 0.00000 -0.00715 -0.00766 2.02094 A41 1.97988 0.00266 0.00000 -0.00141 -0.00315 1.97673 A42 1.27922 0.00361 0.00000 -0.07449 -0.07499 1.20423 D1 -2.90949 -0.00363 0.00000 -0.00351 -0.00356 -2.91305 D2 0.49953 0.00020 0.00000 -0.02844 -0.02835 0.47118 D3 -1.50570 0.00102 0.00000 -0.00350 -0.00356 -1.50926 D4 -1.28017 0.00173 0.00000 -0.00968 -0.00971 -1.28988 D5 0.01014 -0.00549 0.00000 -0.03087 -0.03117 -0.02103 D6 -2.86403 -0.00166 0.00000 -0.05579 -0.05596 -2.91999 D7 1.41393 -0.00083 0.00000 -0.03085 -0.03117 1.38276 D8 1.63946 -0.00012 0.00000 -0.03703 -0.03732 1.60214 D9 -0.58532 -0.00781 0.00000 -0.00700 -0.00662 -0.59194 D10 2.82370 -0.00398 0.00000 -0.03192 -0.03140 2.79229 D11 0.81847 -0.00315 0.00000 -0.00698 -0.00662 0.81185 D12 1.04400 -0.00245 0.00000 -0.01316 -0.01277 1.03123 D13 0.09764 -0.00104 0.00000 0.01988 0.02024 0.11788 D14 -2.73007 0.00113 0.00000 0.06563 0.06559 -2.66448 D15 2.20366 -0.00286 0.00000 0.01485 0.01473 2.21839 D16 -2.81894 0.00066 0.00000 0.04699 0.04740 -2.77154 D17 0.63653 0.00283 0.00000 0.09274 0.09275 0.72928 D18 -0.71292 -0.00116 0.00000 0.04195 0.04189 -0.67103 D19 2.50876 0.00355 0.00000 0.01946 0.01870 2.52746 D20 0.20256 0.00556 0.00000 0.03037 0.02949 0.23205 D21 1.20627 0.00268 0.00000 0.00418 0.00453 1.21080 D22 -2.18126 -0.00118 0.00000 0.02687 0.02710 -2.15416 D23 -0.01899 -0.00077 0.00000 0.00374 0.00384 -0.01514 D24 2.52944 0.00136 0.00000 -0.02116 -0.02105 2.50840 D25 -1.57273 -0.00093 0.00000 -0.02368 -0.02346 -1.59619 D26 0.29303 0.00382 0.00000 -0.01007 -0.01015 0.28288 D27 2.47404 0.00153 0.00000 -0.01259 -0.01256 2.46148 D28 2.51415 0.00197 0.00000 0.00226 0.00238 2.51653 D29 -1.74247 0.00169 0.00000 0.00407 0.00460 -1.73787 D30 -0.07332 0.00561 0.00000 -0.03896 -0.03864 -0.11196 D31 2.12066 0.00484 0.00000 -0.04363 -0.04412 2.07654 D32 2.10876 0.00561 0.00000 -0.04256 -0.04224 2.06651 D33 -1.98044 0.00485 0.00000 -0.04723 -0.04773 -2.02817 D34 -1.64622 0.00262 0.00000 0.02492 0.02505 -1.62117 D35 1.21851 0.00081 0.00000 -0.01041 -0.01029 1.20822 D36 0.36895 -0.00002 0.00000 -0.00326 -0.00313 0.36582 D37 -3.04951 -0.00183 0.00000 -0.03860 -0.03847 -3.08798 D38 3.09810 -0.00292 0.00000 0.01433 0.01425 3.11235 D39 -0.32036 -0.00473 0.00000 -0.02101 -0.02109 -0.34145 D40 0.77334 -0.00329 0.00000 0.01719 0.01659 0.78993 D41 0.30708 -0.00276 0.00000 0.02894 0.02905 0.33614 D42 2.05042 -0.00046 0.00000 0.12617 0.12602 2.17644 D43 -1.32321 -0.00199 0.00000 0.01398 0.01428 -1.30893 D44 -0.56743 -0.00184 0.00000 0.03058 0.03003 -0.53740 D45 -1.03368 -0.00131 0.00000 0.04234 0.04249 -0.99119 D46 0.70965 0.00099 0.00000 0.13956 0.13946 0.84911 D47 -2.66398 -0.00055 0.00000 0.02737 0.02772 -2.63626 D48 2.29663 -0.00341 0.00000 -0.00431 -0.00483 2.29180 D49 1.83037 -0.00287 0.00000 0.00744 0.00764 1.83801 D50 -2.70948 -0.00058 0.00000 0.10466 0.10460 -2.60487 D51 0.20008 -0.00211 0.00000 -0.00753 -0.00713 0.19294 D52 0.86485 -0.00423 0.00000 -0.01965 -0.01787 0.84698 D53 -1.26486 -0.00113 0.00000 -0.08729 -0.08543 -1.35029 D54 2.10351 0.00062 0.00000 0.02294 0.02443 2.12794 Item Value Threshold Converged? Maximum Force 0.010309 0.000450 NO RMS Force 0.003419 0.000300 NO Maximum Displacement 0.127408 0.001800 NO RMS Displacement 0.024615 0.001200 NO Predicted change in Energy=-3.788810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216343 -0.071623 -0.011624 2 1 0 0.505808 0.017655 1.021152 3 6 0 1.227963 -0.162749 -0.943532 4 1 0 0.937399 -0.032992 -1.955603 5 6 0 -1.096611 0.196658 -0.349313 6 1 0 -1.722333 0.588767 0.433987 7 1 0 -1.629261 -0.219046 -1.184983 8 1 0 2.208751 -0.553613 -0.754862 9 1 0 2.351680 2.350754 -1.161196 10 6 0 1.334118 2.032784 -1.035122 11 1 0 0.971023 2.077732 -0.038718 12 6 0 0.424147 2.018514 -2.073434 13 1 0 0.839722 2.000639 -3.067984 14 6 0 -0.911890 1.678667 -1.964705 15 1 0 -1.629263 2.027277 -1.252537 16 1 0 -1.360323 1.252636 -2.846440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.378453 2.100961 0.000000 4 H 2.073758 3.008307 1.060921 0.000000 5 C 1.381976 2.116120 2.426091 2.601943 0.000000 6 H 2.095984 2.373931 3.341644 3.629174 1.076492 7 H 2.191976 3.079218 2.867961 2.686302 1.074649 8 H 2.180461 2.525983 1.072528 1.824599 3.413620 9 H 3.427695 3.689612 2.761850 2.883317 4.146082 10 C 2.593357 2.995848 2.200006 2.296106 3.122521 11 H 2.278158 2.362978 2.429910 2.851445 2.812475 12 C 2.943284 3.685997 2.584707 2.118016 2.933336 13 H 3.744891 4.556836 3.056841 2.320040 3.794062 14 C 2.854986 3.699212 3.002096 2.519867 2.199991 15 H 3.058023 3.710360 3.613231 3.365526 2.109668 16 H 3.503672 4.468321 3.510498 2.779560 2.724019 6 7 8 9 10 6 H 0.000000 7 H 1.811709 0.000000 8 H 4.262842 3.876504 0.000000 9 H 4.716650 4.738389 2.936135 0.000000 10 C 3.685832 3.724891 2.744628 1.073514 0.000000 11 H 3.113620 3.653846 2.994798 1.800198 1.061452 12 C 3.597043 3.164255 3.396953 2.158227 1.380704 13 H 4.563037 3.816880 3.707961 2.458543 2.092364 14 C 2.756523 2.173453 4.023083 3.427567 2.456435 15 H 2.218634 2.247339 4.651777 3.995107 2.971350 16 H 3.366448 2.235758 4.513926 4.221951 3.339089 11 12 13 14 15 11 H 0.000000 12 C 2.107759 0.000000 13 H 3.033090 1.078031 0.000000 14 C 2.722873 1.382864 2.095003 0.000000 15 H 2.870084 2.211434 3.064709 1.069269 0.000000 16 H 3.741558 2.090081 2.334264 1.077057 1.792464 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 1.415351 -0.362809 -0.146569 2 1 0 1.920064 -0.836165 -0.970939 3 6 0 0.685746 -1.174802 0.695141 4 1 0 0.028494 -0.677067 1.362848 5 6 0 1.295592 1.013940 -0.155396 6 1 0 1.620605 1.517487 -1.049623 7 1 0 1.212946 1.644241 0.711069 8 1 0 0.879969 -2.214553 0.872655 9 1 0 -1.597133 -1.910624 -0.674110 10 6 0 -1.053551 -0.985586 -0.638676 11 1 0 -0.393078 -0.822727 -1.453497 12 6 0 -1.480802 0.101669 0.097309 13 1 0 -2.172227 -0.109207 0.897067 14 6 0 -0.860768 1.337095 0.137249 15 1 0 -0.526392 1.938316 -0.681324 16 1 0 -0.982664 1.893260 1.051510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6693824 3.6737621 2.4964690 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 230.5888037031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.555251643 A.U. after 12 cycles Convg = 0.9602D-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 -0.005994011 -0.015956553 0.003552395 2 1 -0.001735796 0.000565851 0.000699962 3 6 0.001309422 0.015125544 -0.003529406 4 1 0.003983855 -0.024806859 -0.006165652 5 6 0.007575390 -0.006914353 -0.007064416 6 1 -0.003907438 -0.000845712 -0.002340646 7 1 0.006276307 -0.011684983 0.007085010 8 1 -0.000119497 0.003513069 0.004675603 9 1 0.000539118 -0.003375372 -0.004766105 10 6 -0.003677774 -0.000264354 0.005931089 11 1 0.001095054 0.009930221 0.004836718 12 6 -0.003532588 0.009864074 -0.006322220 13 1 0.000303793 -0.005170351 0.000150129 14 6 -0.004156914 0.009076855 0.006161830 15 1 0.006211651 0.016915749 -0.002314375 16 1 -0.004170571 0.004027174 -0.000589915 ------------------------------------------------------------------- Cartesian Forces: Max 0.024806859 RMS 0.007275478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008960258 RMS 0.002983464 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00345 0.00916 0.01092 0.01183 0.01291 Eigenvalues --- 0.01491 0.01647 0.01909 0.02055 0.02291 Eigenvalues --- 0.02461 0.02506 0.02603 0.02838 0.03559 Eigenvalues --- 0.04091 0.05186 0.05512 0.06666 0.07235 Eigenvalues --- 0.08117 0.08553 0.09283 0.10630 0.11632 Eigenvalues --- 0.12508 0.23772 0.26016 0.28010 0.28874 Eigenvalues --- 0.33492 0.35792 0.38975 0.39444 0.39887 Eigenvalues --- 0.40197 0.40269 0.40381 0.41905 0.49716 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R14 D46 D42 D50 1 0.41384 0.29227 0.28737 0.26537 0.22849 D31 A42 D33 D17 D14 1 -0.17725 -0.17505 -0.17122 0.17035 0.16223 RFO step: Lambda0=5.861419414D-03 Lambda=-2.38432403D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.236 Iteration 1 RMS(Cart)= 0.02141680 RMS(Int)= 0.00078426 Iteration 2 RMS(Cart)= 0.00061371 RMS(Int)= 0.00039019 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00039019 Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00003379 Iteration 2 RMS(Cart)= 0.00001498 RMS(Int)= 0.00003773 Iteration 3 RMS(Cart)= 0.00000815 RMS(Int)= 0.00004266 Iteration 4 RMS(Cart)= 0.00000447 RMS(Int)= 0.00004597 Iteration 5 RMS(Cart)= 0.00000247 RMS(Int)= 0.00004795 Iteration 6 RMS(Cart)= 0.00000137 RMS(Int)= 0.00004909 Iteration 7 RMS(Cart)= 0.00000076 RMS(Int)= 0.00004974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03388 0.00025 0.00000 0.00026 0.00026 2.03415 R2 2.60490 0.00112 0.00000 -0.01731 -0.01723 2.58767 R3 2.61156 -0.00436 0.00000 0.01242 0.01213 2.62369 R4 5.77883 0.00231 0.00000 0.18556 0.18522 5.96405 R5 2.00485 0.00231 0.00000 0.00874 0.00910 2.01395 R6 2.02678 -0.00057 0.00000 0.00005 0.00005 2.02684 R7 4.15741 -0.00162 0.00000 0.00000 0.00000 4.15741 R8 4.59186 0.00465 0.00000 -0.02906 -0.02903 4.56284 R9 4.33901 0.00458 0.00000 0.04851 0.04863 4.38764 R10 4.00247 0.00896 0.00000 0.05311 0.05356 4.05603 R11 2.03428 0.00026 0.00000 -0.00042 -0.00042 2.03386 R12 2.03079 -0.00670 0.00000 -0.01103 -0.01149 2.01931 R13 4.15738 0.00328 0.00000 0.00000 0.00000 4.15738 R14 3.98669 0.00837 0.00000 0.15800 0.15877 4.14547 R15 4.10723 0.00669 0.00000 0.07427 0.07459 4.18183 R16 2.02865 0.00007 0.00000 0.00051 0.00051 2.02915 R17 2.00585 0.00267 0.00000 -0.00272 -0.00268 2.00317 R18 2.60915 0.00020 0.00000 -0.02340 -0.02360 2.58555 R19 2.03718 0.00006 0.00000 0.00082 0.00082 2.03800 R20 2.61323 -0.00220 0.00000 0.02074 0.02064 2.63388 R21 2.02063 -0.00391 0.00000 0.01223 0.01281 2.03343 R22 2.03534 0.00063 0.00000 0.00070 0.00070 2.03604 A1 2.04523 0.00145 0.00000 0.00273 0.00318 2.04841 A2 2.06450 0.00104 0.00000 -0.00135 -0.00173 2.06276 A3 2.08837 -0.00214 0.00000 0.01673 0.01733 2.10570 A4 2.14703 -0.00280 0.00000 -0.00346 -0.00362 2.14340 A5 1.78642 -0.00200 0.00000 -0.01862 -0.01944 1.76698 A6 2.02177 0.00175 0.00000 -0.00065 -0.00141 2.02037 A7 2.18496 -0.00188 0.00000 0.00019 0.00045 2.18540 A8 1.56838 0.00168 0.00000 0.01554 0.01574 1.58412 A9 1.16985 0.00190 0.00000 0.01476 0.01495 1.18480 A10 2.05199 -0.00058 0.00000 -0.00192 -0.00148 2.05050 A11 1.78594 0.00364 0.00000 0.02564 0.02550 1.81144 A12 1.90381 -0.00078 0.00000 -0.02744 -0.02768 1.87613 A13 1.94681 -0.00217 0.00000 -0.02765 -0.02772 1.91909 A14 1.81100 -0.00414 0.00000 -0.03185 -0.03182 1.77919 A15 2.03213 -0.00011 0.00000 0.00217 0.00233 2.03445 A16 2.19668 -0.00333 0.00000 -0.01980 -0.02052 2.17617 A17 1.80331 0.00288 0.00000 0.01055 0.01044 1.81375 A18 2.00273 0.00228 0.00000 0.00265 0.00219 2.00493 A19 1.91529 -0.00284 0.00000 -0.00995 -0.01018 1.90511 A20 1.41892 -0.00164 0.00000 -0.00495 -0.00374 1.41518 A21 1.44808 0.00681 0.00000 0.02846 0.02825 1.47633 A22 1.92434 -0.00218 0.00000 -0.01798 -0.01804 1.90630 A23 1.55999 0.00193 0.00000 0.00696 0.00701 1.56699 A24 1.96403 -0.00348 0.00000 -0.01354 -0.01361 1.95042 A25 1.93405 0.00374 0.00000 -0.01531 -0.01544 1.91861 A26 2.00639 -0.00041 0.00000 0.00213 0.00198 2.00836 A27 2.14059 -0.00174 0.00000 0.00087 0.00081 2.14140 A28 2.07250 0.00137 0.00000 0.00716 0.00693 2.07943 A29 1.51261 -0.00125 0.00000 -0.00942 -0.00938 1.50324 A30 1.56250 0.00141 0.00000 -0.01730 -0.01722 1.54528 A31 2.02627 0.00068 0.00000 -0.00444 -0.00447 2.02180 A32 2.18972 -0.00060 0.00000 0.00768 0.00729 2.19701 A33 2.02740 -0.00036 0.00000 -0.00941 -0.00921 2.01820 A34 1.88011 -0.00100 0.00000 -0.00591 -0.00581 1.87430 A35 1.87517 -0.00085 0.00000 -0.00964 -0.01018 1.86499 A36 2.16720 -0.00571 0.00000 -0.00651 -0.00652 2.16068 A37 1.39417 0.00681 0.00000 0.06215 0.06236 1.45653 A38 1.38055 0.00108 0.00000 -0.00181 -0.00181 1.37874 A39 2.24008 -0.00264 0.00000 -0.00715 -0.00850 2.23158 A40 2.02094 0.00032 0.00000 -0.00764 -0.00789 2.01305 A41 1.97673 0.00190 0.00000 -0.00493 -0.00552 1.97122 A42 1.20423 0.00171 0.00000 -0.07169 -0.07151 1.13272 D1 -2.91305 -0.00338 0.00000 -0.05063 -0.05056 -2.96361 D2 0.47118 0.00013 0.00000 -0.03873 -0.03869 0.43249 D3 -1.50926 0.00040 0.00000 -0.01612 -0.01601 -1.52527 D4 -1.28988 0.00110 0.00000 -0.01327 -0.01327 -1.30315 D5 -0.02103 -0.00462 0.00000 -0.06042 -0.06063 -0.08167 D6 -2.91999 -0.00111 0.00000 -0.04853 -0.04876 -2.96875 D7 1.38276 -0.00085 0.00000 -0.02592 -0.02608 1.35667 D8 1.60214 -0.00014 0.00000 -0.02306 -0.02334 1.57879 D9 -0.59194 -0.00699 0.00000 -0.04251 -0.04203 -0.63397 D10 2.79229 -0.00348 0.00000 -0.03061 -0.03016 2.76213 D11 0.81185 -0.00321 0.00000 -0.00800 -0.00748 0.80437 D12 1.03123 -0.00251 0.00000 -0.00515 -0.00474 1.02649 D13 0.11788 -0.00167 0.00000 0.02369 0.02404 0.14192 D14 -2.66448 0.00170 0.00000 0.07304 0.07276 -2.59172 D15 2.21839 -0.00322 0.00000 0.02000 0.02009 2.23848 D16 -2.77154 -0.00046 0.00000 0.03304 0.03353 -2.73801 D17 0.72928 0.00291 0.00000 0.08239 0.08226 0.81154 D18 -0.67103 -0.00201 0.00000 0.02935 0.02959 -0.64144 D19 2.52746 0.00319 0.00000 0.02139 0.02083 2.54830 D20 0.23205 0.00477 0.00000 0.02202 0.02130 0.25334 D21 1.21080 0.00269 0.00000 0.04156 0.04146 1.25226 D22 -2.15416 -0.00077 0.00000 0.03090 0.03083 -2.12333 D23 -0.01514 -0.00111 0.00000 0.01399 0.01392 -0.00122 D24 2.50840 0.00217 0.00000 0.00042 0.00054 2.50894 D25 -1.59619 0.00058 0.00000 0.00006 0.00011 -1.59608 D26 0.28288 0.00370 0.00000 0.00068 0.00064 0.28352 D27 2.46148 0.00211 0.00000 0.00032 0.00022 2.46169 D28 2.51653 0.00174 0.00000 -0.01828 -0.01809 2.49844 D29 -1.73787 0.00133 0.00000 -0.02616 -0.02552 -1.76338 D30 -0.11196 0.00518 0.00000 -0.02379 -0.02362 -0.13559 D31 2.07654 0.00443 0.00000 -0.04261 -0.04272 2.03382 D32 2.06651 0.00526 0.00000 -0.02021 -0.02011 2.04641 D33 -2.02817 0.00451 0.00000 -0.03904 -0.03920 -2.06737 D34 -1.62117 0.00146 0.00000 0.00989 0.00998 -1.61119 D35 1.20822 0.00032 0.00000 -0.01550 -0.01541 1.19281 D36 0.36582 -0.00033 0.00000 -0.00694 -0.00690 0.35892 D37 -3.08798 -0.00147 0.00000 -0.03233 -0.03229 -3.12027 D38 3.11235 -0.00270 0.00000 0.02376 0.02378 3.13613 D39 -0.34145 -0.00383 0.00000 -0.00163 -0.00161 -0.34306 D40 0.78993 -0.00294 0.00000 0.01223 0.01169 0.80162 D41 0.33614 -0.00271 0.00000 0.02268 0.02255 0.35869 D42 2.17644 -0.00019 0.00000 0.10734 0.10696 2.28340 D43 -1.30893 -0.00131 0.00000 0.03403 0.03396 -1.27497 D44 -0.53740 -0.00265 0.00000 0.01821 0.01795 -0.51945 D45 -0.99119 -0.00242 0.00000 0.02866 0.02881 -0.96238 D46 0.84911 0.00010 0.00000 0.11331 0.11322 0.96233 D47 -2.63626 -0.00102 0.00000 0.04000 0.04022 -2.59604 D48 2.29180 -0.00362 0.00000 -0.00641 -0.00665 2.28516 D49 1.83801 -0.00339 0.00000 0.00404 0.00422 1.84223 D50 -2.60487 -0.00087 0.00000 0.08870 0.08862 -2.51625 D51 0.19294 -0.00199 0.00000 0.01539 0.01562 0.20857 D52 0.84698 -0.00317 0.00000 -0.02181 -0.02000 0.82698 D53 -1.35029 -0.00046 0.00000 -0.06334 -0.06224 -1.41253 D54 2.12794 0.00087 0.00000 0.00887 0.00969 2.13764 Item Value Threshold Converged? Maximum Force 0.009138 0.000450 NO RMS Force 0.002964 0.000300 NO Maximum Displacement 0.120395 0.001800 NO RMS Displacement 0.021538 0.001200 NO Predicted change in Energy=-3.771490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222078 -0.088083 -0.013357 2 1 0 0.510313 -0.021316 1.021607 3 6 0 1.225193 -0.157169 -0.942907 4 1 0 0.922688 -0.052292 -1.959415 5 6 0 -1.094511 0.199484 -0.347338 6 1 0 -1.712668 0.602918 0.435915 7 1 0 -1.629540 -0.251878 -1.154717 8 1 0 2.217150 -0.520037 -0.756565 9 1 0 2.353579 2.338006 -1.165219 10 6 0 1.330652 2.038356 -1.035459 11 1 0 0.977487 2.067001 -0.036399 12 6 0 0.426136 2.033316 -2.062025 13 1 0 0.843497 2.008847 -3.056154 14 6 0 -0.918898 1.681320 -1.963904 15 1 0 -1.662204 2.090987 -1.302432 16 1 0 -1.343680 1.232600 -2.846546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.369334 2.094952 0.000000 4 H 2.068641 3.009569 1.065738 0.000000 5 C 1.388397 2.120901 2.421348 2.594470 0.000000 6 H 2.102990 2.382089 3.333152 3.621050 1.076272 7 H 2.181289 3.060803 2.864146 2.683513 1.068571 8 H 2.172385 2.514739 1.072556 1.827913 3.413543 9 H 3.428701 3.707592 2.747467 2.896847 4.139025 10 C 2.606793 3.024355 2.200004 2.321840 3.120316 11 H 2.283760 2.387194 2.414549 2.862236 2.806685 12 C 2.956182 3.706397 2.586337 2.146358 2.935210 13 H 3.747251 4.567352 3.050103 2.336108 3.790429 14 C 2.870060 3.722215 3.003264 2.529203 2.199991 15 H 3.156039 3.818745 3.677026 3.421540 2.193687 16 H 3.496107 4.469027 3.486317 2.752157 2.715778 6 7 8 9 10 6 H 0.000000 7 H 1.807677 0.000000 8 H 4.257523 3.876527 0.000000 9 H 4.701970 4.751089 2.890332 0.000000 10 C 3.672495 3.744613 2.721955 1.073782 0.000000 11 H 3.098960 3.663936 2.957730 1.800363 1.060031 12 C 3.586115 3.204859 3.381060 2.147587 1.368214 13 H 4.550292 3.852564 3.683787 2.442197 2.078797 14 C 2.748118 2.212927 4.017267 3.431943 2.459666 15 H 2.288831 2.347744 4.707951 4.025712 3.005200 16 H 3.362618 2.268849 4.485451 4.209335 3.328863 11 12 13 14 15 11 H 0.000000 12 C 2.099591 0.000000 13 H 3.023286 1.078463 0.000000 14 C 2.731356 1.393788 2.099123 0.000000 15 H 2.927693 2.222942 3.059546 1.076047 0.000000 16 H 3.739113 2.094963 2.330287 1.077425 1.795153 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 1.430525 -0.347781 -0.141605 2 1 0 1.956128 -0.813914 -0.957171 3 6 0 0.705518 -1.161790 0.687147 4 1 0 0.063450 -0.665613 1.378056 5 6 0 1.277436 1.031980 -0.163272 6 1 0 1.578620 1.535574 -1.065515 7 1 0 1.235413 1.652852 0.705403 8 1 0 0.892115 -2.205855 0.846794 9 1 0 -1.563994 -1.937518 -0.653053 10 6 0 -1.045383 -0.997457 -0.634731 11 1 0 -0.380714 -0.835290 -1.444412 12 6 0 -1.485933 0.075597 0.090860 13 1 0 -2.163973 -0.149664 0.898697 14 6 0 -0.880555 1.329935 0.143751 15 1 0 -0.633161 1.979021 -0.678052 16 1 0 -0.993530 1.857508 1.076354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6717753 3.6588443 2.4859280 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 230.3508321780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.558776703 A.U. after 13 cycles Convg = 0.4259D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002193109 -0.013000035 0.006409087 2 1 -0.001358425 0.001463632 0.000766219 3 6 -0.000775011 0.004452164 -0.007589700 4 1 0.006434689 -0.021684723 -0.002500457 5 6 0.006966286 0.002641273 -0.013474324 6 1 -0.003801622 -0.001313347 -0.002100757 7 1 0.002644794 -0.011781337 0.002907484 8 1 -0.000236924 0.003062269 0.004326533 9 1 0.000307939 -0.003402765 -0.004459697 10 6 -0.001866997 0.006615861 0.008013894 11 1 0.000790977 0.009929958 0.005875043 12 6 -0.005370852 0.007321804 -0.011378634 13 1 0.000285268 -0.004504686 -0.000066892 14 6 -0.007048476 0.004251954 0.017169743 15 1 0.009311420 0.011917779 -0.003280222 16 1 -0.004089957 0.004030197 -0.000617320 ------------------------------------------------------------------- Cartesian Forces: Max 0.021684723 RMS 0.007070959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009451021 RMS 0.002713688 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00200 0.01001 0.01091 0.01228 0.01284 Eigenvalues --- 0.01492 0.01641 0.01904 0.02033 0.02289 Eigenvalues --- 0.02453 0.02497 0.02605 0.02849 0.03576 Eigenvalues --- 0.04141 0.05072 0.05494 0.06642 0.07159 Eigenvalues --- 0.08045 0.08550 0.09224 0.10612 0.11476 Eigenvalues --- 0.12505 0.23513 0.25730 0.27977 0.28867 Eigenvalues --- 0.33504 0.35615 0.38973 0.39406 0.39886 Eigenvalues --- 0.40197 0.40268 0.40379 0.41895 0.49647 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D46 R14 D42 D50 1 0.41638 0.29206 0.29009 0.25883 0.25420 D17 D14 D33 D31 A42 1 0.21077 0.18449 -0.18439 -0.17125 -0.16301 RFO step: Lambda0=6.172901039D-03 Lambda=-2.11522914D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.02290371 RMS(Int)= 0.00084586 Iteration 2 RMS(Cart)= 0.00063266 RMS(Int)= 0.00040868 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00040868 Iteration 1 RMS(Cart)= 0.00001961 RMS(Int)= 0.00001893 Iteration 2 RMS(Cart)= 0.00001002 RMS(Int)= 0.00002116 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00002372 Iteration 4 RMS(Cart)= 0.00000262 RMS(Int)= 0.00002530 Iteration 5 RMS(Cart)= 0.00000135 RMS(Int)= 0.00002617 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00002663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03415 0.00046 0.00000 0.00052 0.00052 2.03467 R2 2.58767 0.00129 0.00000 -0.01041 -0.01027 2.57740 R3 2.62369 -0.00073 0.00000 0.02185 0.02161 2.64530 R4 5.96405 0.00183 0.00000 0.18145 0.18092 6.14497 R5 2.01395 -0.00024 0.00000 -0.00727 -0.00702 2.00693 R6 2.02684 -0.00050 0.00000 0.00086 0.00086 2.02769 R7 4.15741 0.00100 0.00000 0.00000 0.00000 4.15741 R8 4.56284 0.00649 0.00000 0.02075 0.02072 4.58356 R9 4.38764 0.00509 0.00000 0.00841 0.00817 4.39581 R10 4.05603 0.00945 0.00000 0.05147 0.05181 4.10784 R11 2.03386 0.00016 0.00000 0.00017 0.00017 2.03403 R12 2.01931 -0.00273 0.00000 0.00578 0.00564 2.02495 R13 4.15738 -0.00158 0.00000 0.00000 0.00001 4.15739 R14 4.14547 0.00377 0.00000 0.15722 0.15703 4.30249 R15 4.18183 0.00467 0.00000 0.10358 0.10361 4.28544 R16 2.02915 -0.00012 0.00000 0.00024 0.00024 2.02940 R17 2.00317 0.00276 0.00000 0.00607 0.00612 2.00928 R18 2.58555 0.00256 0.00000 -0.00488 -0.00480 2.58075 R19 2.03800 0.00027 0.00000 0.00027 0.00027 2.03827 R20 2.63388 -0.00199 0.00000 0.01521 0.01499 2.64887 R21 2.03343 -0.00691 0.00000 -0.01501 -0.01441 2.01902 R22 2.03604 0.00044 0.00000 0.00082 0.00082 2.03686 A1 2.04841 0.00135 0.00000 0.00387 0.00410 2.05251 A2 2.06276 0.00159 0.00000 -0.00053 -0.00081 2.06195 A3 2.10570 -0.00191 0.00000 0.01130 0.01169 2.11739 A4 2.14340 -0.00330 0.00000 -0.00757 -0.00771 2.13569 A5 1.76698 -0.00168 0.00000 -0.02349 -0.02388 1.74310 A6 2.02037 0.00153 0.00000 0.02514 0.02496 2.04533 A7 2.18540 -0.00148 0.00000 -0.01103 -0.01119 2.17421 A8 1.58412 0.00039 0.00000 0.00378 0.00400 1.58812 A9 1.18480 0.00077 0.00000 0.00207 0.00235 1.18715 A10 2.05050 -0.00046 0.00000 -0.00860 -0.00860 2.04190 A11 1.81144 0.00304 0.00000 0.00902 0.00883 1.82027 A12 1.87613 -0.00043 0.00000 -0.02490 -0.02512 1.85101 A13 1.91909 -0.00186 0.00000 -0.02523 -0.02546 1.89363 A14 1.77919 -0.00238 0.00000 -0.00869 -0.00860 1.77059 A15 2.03445 -0.00070 0.00000 -0.00736 -0.00740 2.02705 A16 2.17617 -0.00198 0.00000 -0.00488 -0.00591 2.17026 A17 1.81375 0.00351 0.00000 0.01491 0.01498 1.82873 A18 2.00493 0.00095 0.00000 -0.00924 -0.00986 1.99507 A19 1.90511 -0.00289 0.00000 -0.01255 -0.01284 1.89227 A20 1.41518 -0.00152 0.00000 0.00177 0.00259 1.41777 A21 1.47633 0.00667 0.00000 0.03595 0.03559 1.51192 A22 1.90630 -0.00202 0.00000 -0.03253 -0.03281 1.87348 A23 1.56699 0.00110 0.00000 0.01419 0.01453 1.58152 A24 1.95042 -0.00333 0.00000 -0.03487 -0.03513 1.91529 A25 1.91861 0.00286 0.00000 0.01195 0.01193 1.93054 A26 2.00836 -0.00038 0.00000 -0.00014 -0.00011 2.00825 A27 2.14140 -0.00150 0.00000 -0.00308 -0.00303 2.13837 A28 2.07943 0.00151 0.00000 0.00669 0.00648 2.08592 A29 1.50324 -0.00070 0.00000 -0.00460 -0.00452 1.49872 A30 1.54528 0.00179 0.00000 0.00470 0.00480 1.55008 A31 2.02180 0.00065 0.00000 0.00695 0.00698 2.02878 A32 2.19701 -0.00085 0.00000 -0.01672 -0.01716 2.17985 A33 2.01820 0.00006 0.00000 0.00560 0.00589 2.02409 A34 1.87430 -0.00033 0.00000 -0.00146 -0.00131 1.87299 A35 1.86499 -0.00098 0.00000 -0.00703 -0.00771 1.85729 A36 2.16068 -0.00352 0.00000 0.00207 0.00201 2.16269 A37 1.45653 0.00691 0.00000 0.06452 0.06485 1.52138 A38 1.37874 -0.00043 0.00000 -0.00036 -0.00017 1.37856 A39 2.23158 -0.00300 0.00000 -0.01602 -0.01753 2.21405 A40 2.01305 0.00019 0.00000 -0.01037 -0.01074 2.00231 A41 1.97122 0.00190 0.00000 -0.00181 -0.00314 1.96808 A42 1.13272 0.00129 0.00000 -0.06339 -0.06416 1.06856 D1 -2.96361 -0.00198 0.00000 -0.01676 -0.01685 -2.98046 D2 0.43249 -0.00005 0.00000 -0.04163 -0.04149 0.39100 D3 -1.52527 0.00064 0.00000 -0.00981 -0.00982 -1.53509 D4 -1.30315 0.00136 0.00000 -0.01445 -0.01441 -1.31756 D5 -0.08167 -0.00335 0.00000 -0.03556 -0.03583 -0.11750 D6 -2.96875 -0.00141 0.00000 -0.06043 -0.06047 -3.02922 D7 1.35667 -0.00072 0.00000 -0.02861 -0.02879 1.32788 D8 1.57879 0.00000 0.00000 -0.03325 -0.03339 1.54541 D9 -0.63397 -0.00506 0.00000 -0.01959 -0.01927 -0.65324 D10 2.76213 -0.00312 0.00000 -0.04446 -0.04391 2.71822 D11 0.80437 -0.00244 0.00000 -0.01265 -0.01224 0.79213 D12 1.02649 -0.00172 0.00000 -0.01729 -0.01683 1.00966 D13 0.14192 -0.00227 0.00000 0.01608 0.01632 0.15824 D14 -2.59172 0.00249 0.00000 0.08012 0.08009 -2.51163 D15 2.23848 -0.00377 0.00000 0.00681 0.00665 2.24513 D16 -2.73801 -0.00085 0.00000 0.03442 0.03471 -2.70330 D17 0.81154 0.00390 0.00000 0.09846 0.09848 0.91002 D18 -0.64144 -0.00236 0.00000 0.02515 0.02504 -0.61641 D19 2.54830 0.00338 0.00000 0.02281 0.02249 2.57079 D20 0.25334 0.00462 0.00000 0.03115 0.03067 0.28402 D21 1.25226 0.00073 0.00000 0.00243 0.00290 1.25516 D22 -2.12333 -0.00124 0.00000 0.02443 0.02476 -2.09856 D23 -0.00122 -0.00158 0.00000 -0.00625 -0.00619 -0.00741 D24 2.50894 0.00204 0.00000 -0.01062 -0.01053 2.49841 D25 -1.59608 0.00040 0.00000 -0.01570 -0.01555 -1.61163 D26 0.28352 0.00360 0.00000 0.00619 0.00612 0.28965 D27 2.46169 0.00195 0.00000 0.00111 0.00109 2.46279 D28 2.49844 0.00206 0.00000 0.01470 0.01481 2.51325 D29 -1.76338 0.00200 0.00000 0.02019 0.02057 -1.74281 D30 -0.13559 0.00485 0.00000 -0.01384 -0.01338 -0.14897 D31 2.03382 0.00432 0.00000 -0.03122 -0.03137 2.00245 D32 2.04641 0.00453 0.00000 -0.02054 -0.02036 2.02605 D33 -2.06737 0.00401 0.00000 -0.03793 -0.03834 -2.10572 D34 -1.61119 0.00136 0.00000 0.01280 0.01307 -1.59812 D35 1.19281 0.00091 0.00000 -0.00042 -0.00010 1.19271 D36 0.35892 -0.00073 0.00000 -0.01778 -0.01757 0.34134 D37 -3.12027 -0.00119 0.00000 -0.03099 -0.03074 3.13217 D38 3.13613 -0.00201 0.00000 -0.00642 -0.00646 3.12967 D39 -0.34306 -0.00246 0.00000 -0.01963 -0.01963 -0.36268 D40 0.80162 -0.00332 0.00000 -0.00043 -0.00099 0.80063 D41 0.35869 -0.00421 0.00000 0.00929 0.00946 0.36815 D42 2.28340 0.00015 0.00000 0.09962 0.09956 2.38296 D43 -1.27497 -0.00197 0.00000 0.01595 0.01618 -1.25879 D44 -0.51945 -0.00288 0.00000 0.00930 0.00887 -0.51058 D45 -0.96238 -0.00378 0.00000 0.01902 0.01931 -0.94306 D46 0.96233 0.00059 0.00000 0.10936 0.10942 1.07175 D47 -2.59604 -0.00153 0.00000 0.02569 0.02604 -2.57000 D48 2.28516 -0.00324 0.00000 -0.00365 -0.00407 2.28109 D49 1.84223 -0.00413 0.00000 0.00607 0.00638 1.84861 D50 -2.51625 0.00024 0.00000 0.09641 0.09648 -2.41977 D51 0.20857 -0.00188 0.00000 0.01274 0.01310 0.22167 D52 0.82698 -0.00066 0.00000 -0.01021 -0.00867 0.81831 D53 -1.41253 -0.00072 0.00000 -0.06358 -0.06219 -1.47472 D54 2.13764 0.00166 0.00000 0.02004 0.02125 2.15888 Item Value Threshold Converged? Maximum Force 0.009318 0.000450 NO RMS Force 0.002724 0.000300 NO Maximum Displacement 0.127588 0.001800 NO RMS Displacement 0.023042 0.001200 NO Predicted change in Energy=-3.764949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232975 -0.109835 -0.014766 2 1 0 0.522568 -0.056192 1.020868 3 6 0 1.227166 -0.161936 -0.947018 4 1 0 0.943019 -0.062925 -1.965519 5 6 0 -1.090478 0.202323 -0.347263 6 1 0 -1.691235 0.621794 0.441211 7 1 0 -1.652377 -0.288272 -1.116561 8 1 0 2.229174 -0.491836 -0.750816 9 1 0 2.346187 2.309128 -1.155510 10 6 0 1.315373 2.034678 -1.031473 11 1 0 0.957759 2.067611 -0.030690 12 6 0 0.423229 2.045424 -2.065413 13 1 0 0.843732 2.021959 -3.058395 14 6 0 -0.928031 1.687232 -1.962391 15 1 0 -1.671567 2.158504 -1.356930 16 1 0 -1.340220 1.224402 -2.844249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076699 0.000000 3 C 1.363900 2.092896 0.000000 4 H 2.076487 3.015847 1.062021 0.000000 5 C 1.399830 2.130852 2.421541 2.612321 0.000000 6 H 2.108502 2.386753 3.325428 3.633247 1.076363 7 H 2.190969 3.058243 2.887295 2.739999 1.071557 8 H 2.161597 2.498230 1.073010 1.820347 3.415377 9 H 3.408569 3.695530 2.720631 2.872565 4.111272 10 C 2.608488 3.035190 2.200006 2.326162 3.100611 11 H 2.294959 2.409503 2.425514 2.878014 2.788332 12 C 2.981022 3.735210 2.601838 2.173775 2.939451 13 H 3.765799 4.589362 3.061753 2.356052 3.795060 14 C 2.893204 3.747479 3.015838 2.562009 2.199996 15 H 3.251776 3.920846 3.735655 3.484421 2.276782 16 H 3.501585 4.477614 3.480357 2.764517 2.709604 6 7 8 9 10 6 H 0.000000 7 H 1.804545 0.000000 8 H 4.246258 3.904055 0.000000 9 H 4.658046 4.768282 2.832467 0.000000 10 C 3.633831 3.769732 2.701310 1.073911 0.000000 11 H 3.054545 3.679961 2.947176 1.803131 1.063267 12 C 3.575031 3.264138 3.380428 2.143649 1.365676 13 H 4.542440 3.916433 3.682871 2.441477 2.081111 14 C 2.737689 2.267757 4.022959 3.429040 2.453608 15 H 2.365413 2.458629 4.754730 4.025618 3.007169 16 H 3.358659 2.317440 4.479788 4.197388 3.315853 11 12 13 14 15 11 H 0.000000 12 C 2.103880 0.000000 13 H 3.030195 1.078604 0.000000 14 C 2.726235 1.401720 2.110074 0.000000 15 H 2.946274 2.214250 3.039795 1.068422 0.000000 16 H 3.729319 2.095331 2.334866 1.077861 1.787304 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 1.459454 -0.285368 -0.135121 2 1 0 2.015079 -0.721468 -0.947758 3 6 0 0.768304 -1.130048 0.682834 4 1 0 0.104975 -0.690032 1.385876 5 6 0 1.217741 1.093103 -0.165381 6 1 0 1.476292 1.599967 -1.079053 7 1 0 1.205479 1.723902 0.700746 8 1 0 0.988901 -2.172669 0.807841 9 1 0 -1.435459 -2.010176 -0.647819 10 6 0 -0.988100 -1.033924 -0.638465 11 1 0 -0.338114 -0.828459 -1.454454 12 6 0 -1.499112 0.000863 0.091709 13 1 0 -2.161270 -0.267024 0.899898 14 6 0 -0.950807 1.289627 0.148878 15 1 0 -0.823447 1.968606 -0.666162 16 1 0 -1.077312 1.791834 1.094167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6700649 3.6333546 2.4737399 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 229.8858121184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.562244645 A.U. after 13 cycles Convg = 0.2548D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002417279 -0.009688318 0.002022673 2 1 -0.001073452 0.001522618 0.000342573 3 6 0.000446770 -0.002928062 -0.001674942 4 1 0.004010228 -0.019515658 -0.004217269 5 6 0.004981558 0.008849035 -0.020864623 6 1 -0.003920740 -0.001380163 -0.001752078 7 1 0.004018469 -0.009430533 0.003065059 8 1 -0.000290837 0.002507078 0.003829320 9 1 0.000309103 -0.002718532 -0.003916075 10 6 -0.003059740 0.015131052 0.004489077 11 1 0.001308179 0.008144344 0.003080962 12 6 0.000167167 0.005031097 -0.005651882 13 1 0.000468478 -0.004599177 0.000285198 14 6 -0.005236425 -0.005438336 0.019119947 15 1 0.004708611 0.010903381 0.002303644 16 1 -0.004420090 0.003610175 -0.000461584 ------------------------------------------------------------------- Cartesian Forces: Max 0.020864623 RMS 0.006872762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007866090 RMS 0.002576276 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00175 0.00938 0.01099 0.01210 0.01306 Eigenvalues --- 0.01493 0.01668 0.01911 0.02067 0.02297 Eigenvalues --- 0.02443 0.02474 0.02589 0.02865 0.03522 Eigenvalues --- 0.04200 0.04933 0.05469 0.06601 0.07052 Eigenvalues --- 0.07911 0.08547 0.09193 0.10578 0.11322 Eigenvalues --- 0.12513 0.23175 0.25354 0.28120 0.28828 Eigenvalues --- 0.33431 0.35463 0.38972 0.39375 0.39885 Eigenvalues --- 0.40196 0.40267 0.40375 0.41896 0.49653 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R14 D46 D42 D50 1 0.41460 0.31638 0.28781 0.26377 0.25982 D14 D17 A42 R15 D33 1 0.19819 0.19306 -0.17683 0.16221 -0.15711 RFO step: Lambda0=5.887166167D-03 Lambda=-1.86722589D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.02132529 RMS(Int)= 0.00076070 Iteration 2 RMS(Cart)= 0.00056829 RMS(Int)= 0.00035889 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00035889 Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00002262 Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00002525 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00002858 Iteration 4 RMS(Cart)= 0.00000294 RMS(Int)= 0.00003084 Iteration 5 RMS(Cart)= 0.00000164 RMS(Int)= 0.00003220 Iteration 6 RMS(Cart)= 0.00000092 RMS(Int)= 0.00003299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03467 0.00012 0.00000 0.00014 0.00014 2.03480 R2 2.57740 -0.00056 0.00000 -0.01750 -0.01745 2.55995 R3 2.64530 -0.00042 0.00000 0.01809 0.01779 2.66308 R4 6.14497 0.00112 0.00000 0.16735 0.16712 6.31208 R5 2.00693 0.00095 0.00000 0.00650 0.00670 2.01363 R6 2.02769 -0.00034 0.00000 0.00011 0.00011 2.02780 R7 4.15741 0.00475 0.00000 0.00000 0.00000 4.15741 R8 4.58356 0.00627 0.00000 -0.02167 -0.02166 4.56189 R9 4.39581 0.00659 0.00000 0.03222 0.03224 4.42805 R10 4.10784 0.00787 0.00000 0.04938 0.04970 4.15754 R11 2.03403 0.00037 0.00000 0.00004 0.00004 2.03407 R12 2.02495 -0.00366 0.00000 -0.00464 -0.00484 2.02011 R13 4.15739 -0.00687 0.00000 0.00000 -0.00001 4.15738 R14 4.30249 0.00026 0.00000 0.15796 0.15835 4.46085 R15 4.28544 0.00162 0.00000 0.10599 0.10625 4.39169 R16 2.02940 0.00005 0.00000 0.00061 0.00061 2.03001 R17 2.00928 0.00042 0.00000 -0.00269 -0.00265 2.00663 R18 2.58075 -0.00241 0.00000 -0.02422 -0.02430 2.55645 R19 2.03827 0.00002 0.00000 0.00051 0.00051 2.03877 R20 2.64887 0.00133 0.00000 0.02398 0.02387 2.67274 R21 2.01902 -0.00011 0.00000 0.01652 0.01695 2.03598 R22 2.03686 0.00052 0.00000 0.00083 0.00083 2.03769 A1 2.05251 0.00029 0.00000 0.00292 0.00330 2.05581 A2 2.06195 0.00162 0.00000 -0.00131 -0.00164 2.06032 A3 2.11739 -0.00280 0.00000 0.01036 0.01097 2.12836 A4 2.13569 -0.00216 0.00000 -0.00210 -0.00219 2.13350 A5 1.74310 0.00102 0.00000 -0.01479 -0.01553 1.72758 A6 2.04533 0.00021 0.00000 0.00172 0.00118 2.04651 A7 2.17421 -0.00043 0.00000 -0.00052 -0.00025 2.17396 A8 1.58812 0.00053 0.00000 0.01844 0.01861 1.60673 A9 1.18715 0.00171 0.00000 0.01988 0.02004 1.20719 A10 2.04190 -0.00008 0.00000 -0.00192 -0.00167 2.04023 A11 1.82027 0.00149 0.00000 0.02016 0.02004 1.84031 A12 1.85101 -0.00017 0.00000 -0.02962 -0.02979 1.82122 A13 1.89363 -0.00175 0.00000 -0.03316 -0.03322 1.86042 A14 1.77059 -0.00265 0.00000 -0.02561 -0.02551 1.74508 A15 2.02705 -0.00077 0.00000 -0.00198 -0.00205 2.02500 A16 2.17026 -0.00277 0.00000 -0.02318 -0.02417 2.14608 A17 1.82873 0.00324 0.00000 0.00580 0.00580 1.83454 A18 1.99507 0.00095 0.00000 0.00025 -0.00039 1.99468 A19 1.89227 -0.00238 0.00000 -0.00773 -0.00802 1.88425 A20 1.41777 -0.00304 0.00000 0.00068 0.00165 1.41942 A21 1.51192 0.00780 0.00000 0.05029 0.05017 1.56209 A22 1.87348 -0.00103 0.00000 -0.02565 -0.02573 1.84775 A23 1.58152 0.00029 0.00000 0.00908 0.00921 1.59073 A24 1.91529 -0.00227 0.00000 -0.02555 -0.02569 1.88960 A25 1.93054 0.00156 0.00000 -0.00784 -0.00797 1.92257 A26 2.00825 -0.00058 0.00000 0.00008 -0.00015 2.00810 A27 2.13837 -0.00056 0.00000 0.00114 0.00112 2.13949 A28 2.08592 0.00113 0.00000 0.00836 0.00811 2.09403 A29 1.49872 -0.00095 0.00000 -0.00058 -0.00054 1.49817 A30 1.55008 0.00047 0.00000 -0.00593 -0.00580 1.54428 A31 2.02878 -0.00001 0.00000 0.00111 0.00117 2.02995 A32 2.17985 0.00053 0.00000 0.00256 0.00215 2.18200 A33 2.02409 -0.00050 0.00000 -0.00584 -0.00553 2.01856 A34 1.87299 0.00007 0.00000 -0.00084 -0.00067 1.87232 A35 1.85729 -0.00124 0.00000 -0.01538 -0.01586 1.84142 A36 2.16269 -0.00286 0.00000 -0.01059 -0.01060 2.15208 A37 1.52138 0.00646 0.00000 0.07134 0.07129 1.59266 A38 1.37856 -0.00093 0.00000 -0.00623 -0.00608 1.37249 A39 2.21405 -0.00263 0.00000 -0.01322 -0.01429 2.19977 A40 2.00231 0.00041 0.00000 -0.00766 -0.00808 1.99422 A41 1.96808 0.00110 0.00000 -0.00910 -0.00999 1.95809 A42 1.06856 -0.00057 0.00000 -0.06635 -0.06635 1.00221 D1 -2.98046 -0.00153 0.00000 -0.04484 -0.04486 -3.02532 D2 0.39100 0.00001 0.00000 -0.04085 -0.04082 0.35018 D3 -1.53509 -0.00005 0.00000 -0.01751 -0.01745 -1.55254 D4 -1.31756 0.00097 0.00000 -0.01216 -0.01220 -1.32976 D5 -0.11750 -0.00227 0.00000 -0.04700 -0.04724 -0.16474 D6 -3.02922 -0.00073 0.00000 -0.04302 -0.04320 -3.07242 D7 1.32788 -0.00080 0.00000 -0.01967 -0.01984 1.30804 D8 1.54541 0.00023 0.00000 -0.01432 -0.01459 1.53082 D9 -0.65324 -0.00418 0.00000 -0.04182 -0.04140 -0.69464 D10 2.71822 -0.00264 0.00000 -0.03783 -0.03736 2.68086 D11 0.79213 -0.00270 0.00000 -0.01449 -0.01400 0.77813 D12 1.00966 -0.00168 0.00000 -0.00913 -0.00875 1.00091 D13 0.15824 -0.00281 0.00000 0.01872 0.01902 0.17726 D14 -2.51163 0.00321 0.00000 0.07901 0.07864 -2.43299 D15 2.24513 -0.00393 0.00000 0.01199 0.01188 2.25701 D16 -2.70330 -0.00186 0.00000 0.02025 0.02066 -2.68263 D17 0.91002 0.00417 0.00000 0.08054 0.08029 0.99031 D18 -0.61641 -0.00298 0.00000 0.01352 0.01352 -0.60288 D19 2.57079 0.00321 0.00000 0.02810 0.02779 2.59858 D20 0.28402 0.00395 0.00000 0.03032 0.02981 0.31383 D21 1.25516 0.00070 0.00000 0.03311 0.03323 1.28839 D22 -2.09856 -0.00077 0.00000 0.02957 0.02966 -2.06890 D23 -0.00741 -0.00194 0.00000 0.00126 0.00125 -0.00616 D24 2.49841 0.00290 0.00000 0.00783 0.00795 2.50637 D25 -1.61163 0.00218 0.00000 0.00672 0.00682 -1.60481 D26 0.28965 0.00320 0.00000 0.00850 0.00855 0.29819 D27 2.46279 0.00248 0.00000 0.00739 0.00741 2.47020 D28 2.51325 0.00194 0.00000 -0.00068 -0.00048 2.51277 D29 -1.74281 0.00145 0.00000 -0.00597 -0.00547 -1.74827 D30 -0.14897 0.00426 0.00000 -0.00011 0.00031 -0.14866 D31 2.00245 0.00409 0.00000 -0.01836 -0.01836 1.98408 D32 2.02605 0.00394 0.00000 -0.00331 -0.00316 2.02289 D33 -2.10572 0.00376 0.00000 -0.02157 -0.02183 -2.12755 D34 -1.59812 0.00009 0.00000 -0.00037 -0.00027 -1.59840 D35 1.19271 0.00003 0.00000 -0.00883 -0.00871 1.18400 D36 0.34134 -0.00110 0.00000 -0.02495 -0.02489 0.31645 D37 3.13217 -0.00116 0.00000 -0.03341 -0.03332 3.09885 D38 3.12967 -0.00123 0.00000 0.00743 0.00741 3.13708 D39 -0.36268 -0.00128 0.00000 -0.00103 -0.00103 -0.36371 D40 0.80063 -0.00255 0.00000 -0.00444 -0.00488 0.79575 D41 0.36815 -0.00365 0.00000 0.00122 0.00146 0.36961 D42 2.38296 0.00094 0.00000 0.09330 0.09304 2.47600 D43 -1.25879 -0.00130 0.00000 0.01998 0.02005 -1.23874 D44 -0.51058 -0.00338 0.00000 -0.00042 -0.00074 -0.51133 D45 -0.94306 -0.00448 0.00000 0.00524 0.00559 -0.93747 D46 1.07175 0.00011 0.00000 0.09733 0.09717 1.16892 D47 -2.57000 -0.00212 0.00000 0.02400 0.02419 -2.54582 D48 2.28109 -0.00334 0.00000 -0.00762 -0.00794 2.27315 D49 1.84861 -0.00444 0.00000 -0.00196 -0.00160 1.84700 D50 -2.41977 0.00015 0.00000 0.09013 0.08998 -2.32979 D51 0.22167 -0.00209 0.00000 0.01680 0.01699 0.23866 D52 0.81831 0.00004 0.00000 -0.00834 -0.00660 0.81171 D53 -1.47472 -0.00062 0.00000 -0.05399 -0.05296 -1.52768 D54 2.15888 0.00171 0.00000 0.01777 0.01828 2.17716 Item Value Threshold Converged? Maximum Force 0.007204 0.000450 NO RMS Force 0.002314 0.000300 NO Maximum Displacement 0.128874 0.001800 NO RMS Displacement 0.021410 0.001200 NO Predicted change in Energy=-3.129621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236337 -0.123948 -0.016781 2 1 0 0.519535 -0.090166 1.021532 3 6 0 1.226471 -0.156153 -0.940750 4 1 0 0.941229 -0.079501 -1.964562 5 6 0 -1.094160 0.198039 -0.351540 6 1 0 -1.691194 0.619550 0.438702 7 1 0 -1.654311 -0.336974 -1.088249 8 1 0 2.237363 -0.454595 -0.739507 9 1 0 2.352745 2.286348 -1.168960 10 6 0 1.315413 2.039907 -1.037855 11 1 0 0.970294 2.066413 -0.033990 12 6 0 0.427723 2.057741 -2.058542 13 1 0 0.843087 2.033184 -3.053950 14 6 0 -0.935680 1.696119 -1.954850 15 1 0 -1.691756 2.226701 -1.400225 16 1 0 -1.335821 1.219394 -2.835388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076772 0.000000 3 C 1.354666 2.086784 0.000000 4 H 2.071882 3.015742 1.065565 0.000000 5 C 1.409242 2.138318 2.420320 2.611834 0.000000 6 H 2.115569 2.393890 3.319242 3.632354 1.076384 7 H 2.183569 3.039358 2.890218 2.751554 1.068994 8 H 2.153082 2.486966 1.073065 1.822475 3.416942 9 H 3.408258 3.715741 2.699330 2.867507 4.112221 10 C 2.624741 3.067851 2.200005 2.343222 3.109590 11 H 2.310123 2.442978 2.414050 2.886676 2.802433 12 C 2.994192 3.756167 2.605530 2.200074 2.947622 13 H 3.774356 4.606827 3.066887 2.379041 3.797855 14 C 2.905577 3.763949 3.022285 2.583740 2.199991 15 H 3.340211 4.015294 3.795413 3.545371 2.360578 16 H 3.495826 4.475838 3.470897 2.762323 2.696491 6 7 8 9 10 6 H 0.000000 7 H 1.802186 0.000000 8 H 4.239755 3.909038 0.000000 9 H 4.660067 4.790076 2.776781 0.000000 10 C 3.638312 3.804125 2.676106 1.074234 0.000000 11 H 3.066002 3.711642 2.908384 1.802137 1.061864 12 C 3.576930 3.318282 3.365484 2.132915 1.352817 13 H 4.540876 3.964673 3.672832 2.428240 2.070695 14 C 2.731096 2.323982 4.021297 3.432161 2.454891 15 H 2.442250 2.582859 4.802486 4.051547 3.034678 16 H 3.347501 2.361401 4.467953 4.185797 3.306571 11 12 13 14 15 11 H 0.000000 12 C 2.096013 0.000000 13 H 3.022821 1.078873 0.000000 14 C 2.731219 1.414352 2.117935 0.000000 15 H 2.996465 2.225786 3.032769 1.077393 0.000000 16 H 3.726049 2.101525 2.336165 1.078299 1.789148 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 1.468873 -0.286083 -0.133857 2 1 0 2.037623 -0.715327 -0.941143 3 6 0 0.776110 -1.129258 0.668798 4 1 0 0.131062 -0.691678 1.395342 5 6 0 1.215593 1.099853 -0.165390 6 1 0 1.465148 1.604793 -1.082647 7 1 0 1.262244 1.719560 0.704399 8 1 0 0.977589 -2.178586 0.767717 9 1 0 -1.426217 -2.019548 -0.613200 10 6 0 -0.997585 -1.034666 -0.629308 11 1 0 -0.349110 -0.839770 -1.447263 12 6 0 -1.503837 -0.007921 0.091537 13 1 0 -2.159274 -0.273185 0.906402 14 6 0 -0.953419 1.293743 0.147257 15 1 0 -0.908956 1.998490 -0.666457 16 1 0 -1.064518 1.781242 1.102626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6687916 3.6152968 2.4543672 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 229.5023937044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.565109384 A.U. after 12 cycles Convg = 0.7767D-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 -0.000465708 -0.007224326 0.004843749 2 1 -0.000871552 0.002187778 0.000496578 3 6 -0.000508132 -0.012981388 -0.005244950 4 1 0.005593913 -0.016708863 -0.001537675 5 6 0.004848628 0.017381785 -0.027585779 6 1 -0.003756761 -0.001567678 -0.001688895 7 1 0.001732951 -0.008412834 0.000684082 8 1 -0.000426560 0.001951922 0.003477683 9 1 -0.000027621 -0.002342991 -0.003639387 10 6 0.000481332 0.021755005 0.007089242 11 1 0.000772767 0.007649870 0.004043601 12 6 -0.003130332 0.003494807 -0.010308327 13 1 0.000393744 -0.004042171 0.000140340 14 6 -0.009501289 -0.010365021 0.029051607 15 1 0.008870976 0.005754614 0.000683131 16 1 -0.004006356 0.003469491 -0.000504998 ------------------------------------------------------------------- Cartesian Forces: Max 0.029051607 RMS 0.008817881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011346279 RMS 0.002858969 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00202 0.00983 0.01113 0.01236 0.01312 Eigenvalues --- 0.01489 0.01660 0.01909 0.02049 0.02294 Eigenvalues --- 0.02423 0.02454 0.02585 0.02882 0.03487 Eigenvalues --- 0.04228 0.04802 0.05453 0.06573 0.06987 Eigenvalues --- 0.07844 0.08558 0.09172 0.10576 0.11232 Eigenvalues --- 0.12523 0.22730 0.25012 0.28187 0.28821 Eigenvalues --- 0.33468 0.35438 0.38971 0.39367 0.39886 Eigenvalues --- 0.40197 0.40269 0.40375 0.41951 0.49703 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D46 R14 D50 D42 1 0.39896 0.29101 0.28882 0.27610 0.25600 D17 D14 D33 R15 A42 1 0.20825 0.20715 -0.16982 0.16636 -0.16306 RFO step: Lambda0=8.273599507D-03 Lambda=-1.54000278D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.293 Iteration 1 RMS(Cart)= 0.02261325 RMS(Int)= 0.00091724 Iteration 2 RMS(Cart)= 0.00066658 RMS(Int)= 0.00042916 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00042916 Iteration 1 RMS(Cart)= 0.00002513 RMS(Int)= 0.00002435 Iteration 2 RMS(Cart)= 0.00001285 RMS(Int)= 0.00002722 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00003052 Iteration 4 RMS(Cart)= 0.00000336 RMS(Int)= 0.00003254 Iteration 5 RMS(Cart)= 0.00000172 RMS(Int)= 0.00003364 Iteration 6 RMS(Cart)= 0.00000088 RMS(Int)= 0.00003422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03480 0.00032 0.00000 0.00030 0.00030 2.03511 R2 2.55995 0.00011 0.00000 -0.00999 -0.00986 2.55009 R3 2.66308 0.00205 0.00000 0.02753 0.02728 2.69036 R4 6.31208 0.00042 0.00000 0.17188 0.17129 6.48338 R5 2.01363 -0.00101 0.00000 -0.00486 -0.00463 2.00899 R6 2.02780 -0.00029 0.00000 0.00075 0.00075 2.02854 R7 4.15741 0.00754 0.00000 0.00000 0.00000 4.15741 R8 4.56189 0.00792 0.00000 -0.00524 -0.00526 4.55664 R9 4.42805 0.00752 0.00000 0.01123 0.01096 4.43901 R10 4.15754 0.00834 0.00000 0.05075 0.05107 4.20861 R11 2.03407 0.00023 0.00000 0.00046 0.00046 2.03453 R12 2.02011 -0.00094 0.00000 0.00829 0.00816 2.02827 R13 4.15738 -0.01135 0.00000 0.00000 0.00001 4.15739 R14 4.46085 -0.00398 0.00000 0.15562 0.15518 4.61602 R15 4.39169 -0.00092 0.00000 0.11598 0.11603 4.50772 R16 2.03001 -0.00012 0.00000 0.00015 0.00015 2.03016 R17 2.00663 0.00069 0.00000 0.00335 0.00339 2.01002 R18 2.55645 0.00101 0.00000 -0.00588 -0.00578 2.55067 R19 2.03877 0.00011 0.00000 0.00002 0.00002 2.03879 R20 2.67274 0.00114 0.00000 0.02103 0.02082 2.69356 R21 2.03598 -0.00375 0.00000 -0.01022 -0.00945 2.02653 R22 2.03769 0.00037 0.00000 0.00103 0.00103 2.03872 A1 2.05581 0.00036 0.00000 0.00479 0.00511 2.06091 A2 2.06032 0.00227 0.00000 0.00079 0.00054 2.06086 A3 2.12836 -0.00239 0.00000 0.01722 0.01771 2.14607 A4 2.13350 -0.00295 0.00000 -0.00683 -0.00695 2.12655 A5 1.72758 0.00098 0.00000 -0.02307 -0.02348 1.70410 A6 2.04651 0.00000 0.00000 0.01968 0.01951 2.06601 A7 2.17396 -0.00005 0.00000 -0.00916 -0.00918 2.16478 A8 1.60673 -0.00063 0.00000 0.00780 0.00802 1.61474 A9 1.20719 0.00068 0.00000 0.00596 0.00615 1.21334 A10 2.04023 0.00004 0.00000 -0.00715 -0.00712 2.03310 A11 1.84031 0.00090 0.00000 0.01204 0.01181 1.85212 A12 1.82122 0.00014 0.00000 -0.02522 -0.02541 1.79581 A13 1.86042 -0.00141 0.00000 -0.02711 -0.02723 1.83319 A14 1.74508 -0.00090 0.00000 -0.01086 -0.01074 1.73434 A15 2.02500 -0.00132 0.00000 -0.00713 -0.00729 2.01771 A16 2.14608 -0.00199 0.00000 -0.01262 -0.01366 2.13242 A17 1.83454 0.00435 0.00000 0.00997 0.01009 1.84463 A18 1.99468 -0.00015 0.00000 -0.01096 -0.01176 1.98292 A19 1.88425 -0.00279 0.00000 -0.00928 -0.00960 1.87465 A20 1.41942 -0.00291 0.00000 0.00820 0.00891 1.42833 A21 1.56209 0.00743 0.00000 0.04505 0.04482 1.60692 A22 1.84775 -0.00056 0.00000 -0.02685 -0.02709 1.82066 A23 1.59073 -0.00066 0.00000 0.01331 0.01363 1.60436 A24 1.88960 -0.00184 0.00000 -0.03033 -0.03058 1.85903 A25 1.92257 0.00050 0.00000 -0.00061 -0.00070 1.92187 A26 2.00810 -0.00041 0.00000 0.00174 0.00165 2.00975 A27 2.13949 -0.00035 0.00000 -0.00322 -0.00316 2.13633 A28 2.09403 0.00106 0.00000 0.00689 0.00670 2.10073 A29 1.49817 -0.00047 0.00000 0.00808 0.00809 1.50627 A30 1.54428 0.00070 0.00000 0.00316 0.00330 1.54757 A31 2.02995 -0.00014 0.00000 0.00687 0.00698 2.03693 A32 2.18200 0.00041 0.00000 -0.01299 -0.01340 2.16860 A33 2.01856 -0.00014 0.00000 0.00567 0.00598 2.02454 A34 1.87232 0.00051 0.00000 0.00108 0.00122 1.87355 A35 1.84142 -0.00134 0.00000 -0.01073 -0.01137 1.83005 A36 2.15208 -0.00131 0.00000 -0.00016 -0.00030 2.15179 A37 1.59266 0.00665 0.00000 0.06948 0.06974 1.66241 A38 1.37249 -0.00183 0.00000 -0.00152 -0.00129 1.37120 A39 2.19977 -0.00329 0.00000 -0.02305 -0.02428 2.17549 A40 1.99422 0.00030 0.00000 -0.01055 -0.01103 1.98319 A41 1.95809 0.00117 0.00000 -0.00689 -0.00863 1.94946 A42 1.00221 -0.00075 0.00000 -0.06470 -0.06559 0.93662 D1 -3.02532 -0.00014 0.00000 -0.02833 -0.02847 -3.05379 D2 0.35018 -0.00009 0.00000 -0.04499 -0.04490 0.30528 D3 -1.55254 0.00023 0.00000 -0.01685 -0.01682 -1.56936 D4 -1.32976 0.00123 0.00000 -0.01772 -0.01772 -1.34749 D5 -0.16474 -0.00107 0.00000 -0.03323 -0.03358 -0.19831 D6 -3.07242 -0.00101 0.00000 -0.04988 -0.05000 -3.12242 D7 1.30804 -0.00070 0.00000 -0.02174 -0.02192 1.28612 D8 1.53082 0.00030 0.00000 -0.02262 -0.02283 1.50799 D9 -0.69464 -0.00222 0.00000 -0.02206 -0.02170 -0.71634 D10 2.68086 -0.00217 0.00000 -0.03871 -0.03813 2.64273 D11 0.77813 -0.00185 0.00000 -0.01057 -0.01005 0.76809 D12 1.00091 -0.00085 0.00000 -0.01145 -0.01096 0.98996 D13 0.17726 -0.00322 0.00000 0.02145 0.02166 0.19892 D14 -2.43299 0.00402 0.00000 0.08872 0.08853 -2.34446 D15 2.25701 -0.00440 0.00000 0.01273 0.01249 2.26950 D16 -2.68263 -0.00200 0.00000 0.02575 0.02606 -2.65657 D17 0.99031 0.00524 0.00000 0.09302 0.09293 1.08324 D18 -0.60288 -0.00317 0.00000 0.01703 0.01690 -0.58599 D19 2.59858 0.00367 0.00000 0.02940 0.02918 2.62776 D20 0.31383 0.00402 0.00000 0.03200 0.03159 0.34542 D21 1.28839 -0.00120 0.00000 0.00891 0.00938 1.29777 D22 -2.06890 -0.00126 0.00000 0.02364 0.02395 -2.04495 D23 -0.00616 -0.00238 0.00000 -0.00612 -0.00606 -0.01222 D24 2.50637 0.00287 0.00000 -0.00432 -0.00420 2.50216 D25 -1.60481 0.00214 0.00000 -0.00886 -0.00871 -1.61352 D26 0.29819 0.00311 0.00000 0.00858 0.00859 0.30678 D27 2.47020 0.00238 0.00000 0.00405 0.00408 2.47428 D28 2.51277 0.00210 0.00000 0.01221 0.01228 2.52504 D29 -1.74827 0.00192 0.00000 0.01708 0.01749 -1.73078 D30 -0.14866 0.00398 0.00000 -0.00531 -0.00477 -0.15343 D31 1.98408 0.00387 0.00000 -0.02292 -0.02308 1.96101 D32 2.02289 0.00340 0.00000 -0.01310 -0.01291 2.00998 D33 -2.12755 0.00330 0.00000 -0.03071 -0.03122 -2.15876 D34 -1.59840 -0.00002 0.00000 -0.00290 -0.00266 -1.60106 D35 1.18400 0.00036 0.00000 -0.00284 -0.00257 1.18143 D36 0.31645 -0.00125 0.00000 -0.02714 -0.02696 0.28950 D37 3.09885 -0.00087 0.00000 -0.02708 -0.02686 3.07199 D38 3.13708 -0.00020 0.00000 -0.00643 -0.00647 3.13061 D39 -0.36371 0.00018 0.00000 -0.00638 -0.00638 -0.37009 D40 0.79575 -0.00287 0.00000 -0.00447 -0.00501 0.79074 D41 0.36961 -0.00450 0.00000 0.00500 0.00522 0.37482 D42 2.47600 0.00139 0.00000 0.09676 0.09668 2.57267 D43 -1.23874 -0.00172 0.00000 0.01415 0.01442 -1.22432 D44 -0.51133 -0.00342 0.00000 0.00532 0.00489 -0.50643 D45 -0.93747 -0.00505 0.00000 0.01480 0.01512 -0.92235 D46 1.16892 0.00084 0.00000 0.10656 0.10658 1.27550 D47 -2.54582 -0.00227 0.00000 0.02395 0.02432 -2.52150 D48 2.27315 -0.00304 0.00000 0.00563 0.00521 2.27835 D49 1.84700 -0.00467 0.00000 0.01510 0.01543 1.86243 D50 -2.32979 0.00122 0.00000 0.10687 0.10689 -2.22290 D51 0.23866 -0.00189 0.00000 0.02425 0.02463 0.26329 D52 0.81171 0.00168 0.00000 -0.00049 0.00121 0.81292 D53 -1.52768 -0.00089 0.00000 -0.05513 -0.05358 -1.58126 D54 2.17716 0.00237 0.00000 0.02693 0.02787 2.20503 Item Value Threshold Converged? Maximum Force 0.007314 0.000450 NO RMS Force 0.002151 0.000300 NO Maximum Displacement 0.122253 0.001800 NO RMS Displacement 0.022754 0.001200 NO Predicted change in Energy=-1.687030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245440 -0.141410 -0.016757 2 1 0 0.526953 -0.126539 1.022624 3 6 0 1.228578 -0.157857 -0.940977 4 1 0 0.958598 -0.090524 -1.967032 5 6 0 -1.095650 0.198418 -0.352696 6 1 0 -1.679450 0.629850 0.442397 7 1 0 -1.675254 -0.380108 -1.046503 8 1 0 2.246765 -0.424763 -0.730331 9 1 0 2.349693 2.261760 -1.168057 10 6 0 1.306902 2.038618 -1.037873 11 1 0 0.962324 2.059509 -0.031795 12 6 0 0.427242 2.070211 -2.061125 13 1 0 0.841460 2.056987 -3.057235 14 6 0 -0.945644 1.703305 -1.950446 15 1 0 -1.696226 2.291395 -1.459724 16 1 0 -1.334457 1.213208 -2.829384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076933 0.000000 3 C 1.349450 2.085423 0.000000 4 H 2.077199 3.020871 1.063114 0.000000 5 C 1.423678 2.151730 2.423848 2.628593 0.000000 6 H 2.123880 2.403539 3.315242 3.644665 1.076629 7 H 2.192354 3.032375 2.914236 2.805068 1.073313 8 H 2.143544 2.473771 1.073460 1.816733 3.420921 9 H 3.395380 3.718258 2.676380 2.847235 4.097875 10 C 2.630951 3.088993 2.200006 2.349021 3.102911 11 H 2.314778 2.465797 2.411268 2.892714 2.793187 12 C 3.017244 3.787500 2.619380 2.227098 2.956609 13 H 3.799039 4.638098 3.087708 2.411238 3.810669 14 C 2.925886 3.788934 3.034830 2.616149 2.199998 15 H 3.430854 4.117157 3.849988 3.602637 2.442694 16 H 3.498848 4.483050 3.466273 2.775152 2.687157 6 7 8 9 10 6 H 0.000000 7 H 1.799127 0.000000 8 H 4.231154 3.934995 0.000000 9 H 4.635805 4.816061 2.723895 0.000000 10 C 3.618580 3.839735 2.654462 1.074315 0.000000 11 H 3.041012 3.733388 2.882594 1.804657 1.063655 12 C 3.574970 3.384377 3.362524 2.128398 1.349757 13 H 4.543031 4.039347 3.680822 2.426044 2.072389 14 C 2.723320 2.385383 4.026019 3.432674 2.453403 15 H 2.525683 2.703354 4.843212 4.056527 3.043129 16 H 3.341239 2.415256 4.462525 4.175216 3.296604 11 12 13 14 15 11 H 0.000000 12 C 2.098715 0.000000 13 H 3.027854 1.078882 0.000000 14 C 2.729184 1.425372 2.131622 0.000000 15 H 3.026655 2.218045 3.007796 1.072395 0.000000 16 H 3.717248 2.104343 2.344887 1.078844 1.780262 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 1.488694 -0.251182 -0.129922 2 1 0 2.082303 -0.659249 -0.930481 3 6 0 0.814284 -1.110401 0.662497 4 1 0 0.163423 -0.710910 1.402091 5 6 0 1.179385 1.138022 -0.165955 6 1 0 1.402755 1.640596 -1.091512 7 1 0 1.273537 1.767195 0.698497 8 1 0 1.028744 -2.160053 0.729984 9 1 0 -1.346257 -2.059681 -0.600016 10 6 0 -0.966282 -1.055209 -0.628457 11 1 0 -0.322173 -0.838558 -1.446716 12 6 0 -1.513882 -0.054069 0.092444 13 1 0 -2.166253 -0.340532 0.902590 14 6 0 -0.993984 1.271946 0.147928 15 1 0 -1.059713 1.986415 -0.649095 16 1 0 -1.105652 1.740131 1.113451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6618508 3.5874157 2.4351692 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 228.9115974690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.566555482 A.U. after 12 cycles Convg = 0.8769D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001679261 -0.004949068 0.001227155 2 1 -0.000785468 0.002594969 0.000214757 3 6 0.000140150 -0.020622285 -0.000906631 4 1 0.003860222 -0.014384257 -0.002573358 5 6 0.003968214 0.022429163 -0.034054742 6 1 -0.003483141 -0.001466001 -0.001300890 7 1 0.003383930 -0.005336665 0.001160521 8 1 -0.000481836 0.001213115 0.003055462 9 1 -0.000013508 -0.001613904 -0.003062972 10 6 -0.000751326 0.029070718 0.003597943 11 1 0.001009359 0.006728597 0.002184154 12 6 0.000407208 0.001939591 -0.005311985 13 1 0.000404089 -0.004166881 0.000281834 14 6 -0.007272300 -0.019471021 0.030952312 15 1 0.005180487 0.005072093 0.005042385 16 1 -0.003886820 0.002961836 -0.000505946 ------------------------------------------------------------------- Cartesian Forces: Max 0.034054742 RMS 0.010104859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016106863 RMS 0.003271569 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00222 0.01042 0.01121 0.01227 0.01329 Eigenvalues --- 0.01481 0.01661 0.01909 0.02041 0.02293 Eigenvalues --- 0.02390 0.02433 0.02573 0.02884 0.03396 Eigenvalues --- 0.04242 0.04661 0.05421 0.06519 0.06902 Eigenvalues --- 0.07709 0.08560 0.09160 0.10534 0.11110 Eigenvalues --- 0.12521 0.22141 0.24583 0.28288 0.28781 Eigenvalues --- 0.33460 0.35359 0.38970 0.39350 0.39886 Eigenvalues --- 0.40196 0.40269 0.40374 0.41968 0.49720 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D46 D50 R14 D42 1 0.38177 0.28112 0.26732 0.26379 0.24227 D14 D17 D33 D31 A42 1 0.20354 0.19931 -0.17907 -0.17106 -0.15922 RFO step: Lambda0=1.078607242D-02 Lambda=-1.14637665D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.02287117 RMS(Int)= 0.00087962 Iteration 2 RMS(Cart)= 0.00067903 RMS(Int)= 0.00036374 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00036374 Iteration 1 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000917 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00001025 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00001152 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00001234 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03511 0.00004 0.00000 0.00010 0.00010 2.03521 R2 2.55009 -0.00159 0.00000 -0.01502 -0.01498 2.53511 R3 2.69036 0.00108 0.00000 0.02357 0.02343 2.71380 R4 6.48338 -0.00046 0.00000 0.17680 0.17632 6.65969 R5 2.00899 -0.00038 0.00000 0.00418 0.00435 2.01335 R6 2.02854 -0.00016 0.00000 0.00033 0.00033 2.02888 R7 4.15741 0.01113 0.00000 0.00000 0.00000 4.15741 R8 4.55664 0.00832 0.00000 -0.02110 -0.02113 4.53551 R9 4.43901 0.00884 0.00000 0.01098 0.01089 4.44990 R10 4.20861 0.00712 0.00000 0.03946 0.03976 4.24837 R11 2.03453 0.00034 0.00000 0.00048 0.00048 2.03502 R12 2.02827 -0.00196 0.00000 -0.00239 -0.00246 2.02581 R13 4.15739 -0.01611 0.00000 0.00000 -0.00001 4.15739 R14 4.61602 -0.00675 0.00000 0.15404 0.15405 4.77007 R15 4.50772 -0.00415 0.00000 0.11161 0.11163 4.61935 R16 2.03016 0.00002 0.00000 0.00045 0.00045 2.03061 R17 2.01002 -0.00092 0.00000 -0.00191 -0.00187 2.00814 R18 2.55067 -0.00325 0.00000 -0.01982 -0.01979 2.53088 R19 2.03879 -0.00005 0.00000 0.00032 0.00032 2.03911 R20 2.69356 0.00267 0.00000 0.02731 0.02723 2.72079 R21 2.02653 0.00219 0.00000 0.01570 0.01634 2.04287 R22 2.03872 0.00047 0.00000 0.00158 0.00158 2.04030 A1 2.06091 -0.00022 0.00000 0.00507 0.00548 2.06640 A2 2.06086 0.00224 0.00000 -0.00174 -0.00200 2.05886 A3 2.14607 -0.00320 0.00000 0.02231 0.02283 2.16890 A4 2.12655 -0.00226 0.00000 -0.00354 -0.00374 2.12281 A5 1.70410 0.00296 0.00000 -0.02008 -0.02062 1.68348 A6 2.06601 -0.00093 0.00000 0.00359 0.00325 2.06927 A7 2.16478 0.00071 0.00000 -0.00144 -0.00122 2.16357 A8 1.61474 -0.00065 0.00000 0.01731 0.01748 1.63222 A9 1.21334 0.00130 0.00000 0.01742 0.01758 1.23092 A10 2.03310 0.00030 0.00000 -0.00193 -0.00184 2.03127 A11 1.85212 -0.00054 0.00000 0.00899 0.00883 1.86095 A12 1.79581 0.00057 0.00000 -0.02284 -0.02297 1.77283 A13 1.83319 -0.00114 0.00000 -0.02471 -0.02477 1.80842 A14 1.73434 -0.00087 0.00000 -0.01256 -0.01248 1.72185 A15 2.01771 -0.00155 0.00000 -0.00805 -0.00829 2.00942 A16 2.13242 -0.00298 0.00000 -0.02774 -0.02877 2.10365 A17 1.84463 0.00448 0.00000 0.00810 0.00821 1.85283 A18 1.98292 -0.00008 0.00000 -0.00154 -0.00266 1.98025 A19 1.87465 -0.00251 0.00000 -0.00305 -0.00336 1.87129 A20 1.42833 -0.00409 0.00000 0.01152 0.01242 1.44075 A21 1.60692 0.00817 0.00000 0.04640 0.04651 1.65343 A22 1.82066 0.00039 0.00000 -0.02081 -0.02099 1.79967 A23 1.60436 -0.00137 0.00000 0.01310 0.01336 1.61772 A24 1.85903 -0.00083 0.00000 -0.02093 -0.02110 1.83792 A25 1.92187 -0.00066 0.00000 -0.00772 -0.00780 1.91407 A26 2.00975 -0.00073 0.00000 -0.00062 -0.00077 2.00898 A27 2.13633 0.00035 0.00000 -0.00028 -0.00017 2.13616 A28 2.10073 0.00089 0.00000 0.00622 0.00602 2.10675 A29 1.50627 -0.00057 0.00000 0.01601 0.01601 1.52228 A30 1.54757 -0.00055 0.00000 -0.00722 -0.00700 1.54057 A31 2.03693 -0.00052 0.00000 0.00444 0.00455 2.04149 A32 2.16860 0.00137 0.00000 -0.00080 -0.00121 2.16739 A33 2.02454 -0.00062 0.00000 -0.00325 -0.00295 2.02158 A34 1.87355 0.00092 0.00000 -0.00025 -0.00022 1.87333 A35 1.83005 -0.00153 0.00000 -0.01709 -0.01761 1.81244 A36 2.15179 -0.00072 0.00000 -0.00551 -0.00573 2.14606 A37 1.66241 0.00600 0.00000 0.06476 0.06485 1.72726 A38 1.37120 -0.00203 0.00000 -0.00434 -0.00412 1.36708 A39 2.17549 -0.00311 0.00000 -0.01822 -0.01919 2.15630 A40 1.98319 0.00039 0.00000 -0.01092 -0.01131 1.97188 A41 1.94946 0.00067 0.00000 -0.01045 -0.01155 1.93791 A42 0.93662 -0.00188 0.00000 -0.06882 -0.06906 0.86756 D1 -3.05379 0.00058 0.00000 -0.03891 -0.03895 -3.09274 D2 0.30528 0.00006 0.00000 -0.03993 -0.03990 0.26539 D3 -1.56936 -0.00036 0.00000 -0.02386 -0.02383 -1.59319 D4 -1.34749 0.00087 0.00000 -0.02081 -0.02083 -1.36831 D5 -0.19831 -0.00004 0.00000 -0.03997 -0.04023 -0.23854 D6 -3.12242 -0.00055 0.00000 -0.04099 -0.04117 3.11959 D7 1.28612 -0.00097 0.00000 -0.02492 -0.02511 1.26101 D8 1.50799 0.00025 0.00000 -0.02187 -0.02210 1.48589 D9 -0.71634 -0.00127 0.00000 -0.02311 -0.02268 -0.73902 D10 2.64273 -0.00178 0.00000 -0.02413 -0.02362 2.61911 D11 0.76809 -0.00220 0.00000 -0.00806 -0.00756 0.76053 D12 0.98996 -0.00098 0.00000 -0.00501 -0.00455 0.98541 D13 0.19892 -0.00369 0.00000 0.02542 0.02581 0.22472 D14 -2.34446 0.00459 0.00000 0.09258 0.09218 -2.25228 D15 2.26950 -0.00460 0.00000 0.02259 0.02248 2.29198 D16 -2.65657 -0.00269 0.00000 0.02541 0.02590 -2.63067 D17 1.08324 0.00560 0.00000 0.09256 0.09227 1.17551 D18 -0.58599 -0.00360 0.00000 0.02258 0.02257 -0.56342 D19 2.62776 0.00347 0.00000 0.02678 0.02644 2.65420 D20 0.34542 0.00326 0.00000 0.02277 0.02216 0.36758 D21 1.29777 -0.00155 0.00000 0.02461 0.02484 1.32262 D22 -2.04495 -0.00101 0.00000 0.02555 0.02573 -2.01923 D23 -0.01222 -0.00264 0.00000 -0.00026 -0.00019 -0.01241 D24 2.50216 0.00344 0.00000 0.00349 0.00364 2.50580 D25 -1.61352 0.00344 0.00000 0.00308 0.00326 -1.61026 D26 0.30678 0.00277 0.00000 0.00457 0.00466 0.31144 D27 2.47428 0.00277 0.00000 0.00417 0.00428 2.47856 D28 2.52504 0.00214 0.00000 0.00158 0.00170 2.52675 D29 -1.73078 0.00160 0.00000 -0.00200 -0.00165 -1.73243 D30 -0.15343 0.00336 0.00000 -0.01155 -0.01109 -0.16453 D31 1.96101 0.00346 0.00000 -0.03332 -0.03328 1.92773 D32 2.00998 0.00269 0.00000 -0.01816 -0.01812 1.99186 D33 -2.15876 0.00279 0.00000 -0.03993 -0.04031 -2.19907 D34 -1.60106 -0.00112 0.00000 -0.01503 -0.01489 -1.61595 D35 1.18143 -0.00052 0.00000 -0.01432 -0.01412 1.16731 D36 0.28950 -0.00149 0.00000 -0.03136 -0.03124 0.25826 D37 3.07199 -0.00089 0.00000 -0.03065 -0.03047 3.04151 D38 3.13061 0.00049 0.00000 -0.00998 -0.01004 3.12056 D39 -0.37009 0.00108 0.00000 -0.00928 -0.00927 -0.37937 D40 0.79074 -0.00228 0.00000 -0.00016 -0.00058 0.79016 D41 0.37482 -0.00387 0.00000 0.01159 0.01181 0.38664 D42 2.57267 0.00181 0.00000 0.09617 0.09599 2.66867 D43 -1.22432 -0.00120 0.00000 0.02696 0.02710 -1.19722 D44 -0.50643 -0.00376 0.00000 0.01222 0.01186 -0.49457 D45 -0.92235 -0.00535 0.00000 0.02397 0.02426 -0.89809 D46 1.27550 0.00033 0.00000 0.10854 0.10844 1.38394 D47 -2.52150 -0.00268 0.00000 0.03934 0.03954 -2.48196 D48 2.27835 -0.00315 0.00000 0.01434 0.01402 2.29237 D49 1.86243 -0.00474 0.00000 0.02609 0.02641 1.88884 D50 -2.22290 0.00094 0.00000 0.11067 0.11059 -2.11231 D51 0.26329 -0.00207 0.00000 0.04147 0.04169 0.30498 D52 0.81292 0.00191 0.00000 -0.00410 -0.00265 0.81027 D53 -1.58126 -0.00095 0.00000 -0.05202 -0.05102 -1.63228 D54 2.20503 0.00207 0.00000 0.01612 0.01659 2.22162 Item Value Threshold Converged? Maximum Force 0.005551 0.000450 NO RMS Force 0.001821 0.000300 NO Maximum Displacement 0.119071 0.001800 NO RMS Displacement 0.023036 0.001200 NO Predicted change in Energy= 2.169430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249674 -0.158517 -0.017929 2 1 0 0.524746 -0.170459 1.023270 3 6 0 1.227682 -0.155347 -0.936173 4 1 0 0.959564 -0.097867 -1.965700 5 6 0 -1.099870 0.199561 -0.353837 6 1 0 -1.670343 0.636253 0.448373 7 1 0 -1.683249 -0.423504 -1.002429 8 1 0 2.251693 -0.397202 -0.722633 9 1 0 2.352900 2.241213 -1.176503 10 6 0 1.305725 2.040688 -1.042785 11 1 0 0.969204 2.054024 -0.034901 12 6 0 0.431475 2.085488 -2.056375 13 1 0 0.839935 2.088920 -3.055122 14 6 0 -0.954167 1.710097 -1.946643 15 1 0 -1.714869 2.350632 -1.522733 16 1 0 -1.322828 1.198079 -2.822792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076988 0.000000 3 C 1.341522 2.081770 0.000000 4 H 2.073989 3.021303 1.065418 0.000000 5 C 1.436079 2.161646 2.425402 2.632078 0.000000 6 H 2.129686 2.408258 3.307892 3.644598 1.076884 7 H 2.185326 3.007113 2.924007 2.831676 1.072014 8 H 2.135804 2.466158 1.073635 1.817805 3.424196 9 H 3.394783 3.741298 2.658453 2.834697 4.094722 10 C 2.646143 3.125329 2.200006 2.354786 3.106652 11 H 2.326660 2.503116 2.400088 2.891143 2.796751 12 C 3.037082 3.818665 2.628714 2.248140 2.966542 13 H 3.824123 4.673052 3.110792 2.446056 3.824848 14 C 2.942939 3.813667 3.043254 2.632767 2.199995 15 H 3.524159 4.225389 3.909296 3.652939 2.524213 16 H 3.490039 4.480917 3.449086 2.761050 2.672543 6 7 8 9 10 6 H 0.000000 7 H 1.796686 0.000000 8 H 4.221570 3.944965 0.000000 9 H 4.626295 4.839578 2.679081 0.000000 10 C 3.612890 3.873995 2.634513 1.074554 0.000000 11 H 3.034936 3.756296 2.850660 1.803583 1.062663 12 C 3.576546 3.446433 3.354968 2.119032 1.339285 13 H 4.548210 4.110021 3.689766 2.416913 2.066105 14 C 2.720689 2.444453 4.026965 3.436844 2.456291 15 H 2.612726 2.822685 4.891255 4.083944 3.074152 16 H 3.337204 2.464377 4.442161 4.160453 3.284465 11 12 13 14 15 11 H 0.000000 12 C 2.092008 0.000000 13 H 3.023188 1.079049 0.000000 14 C 2.733569 1.439779 2.142670 0.000000 15 H 3.083159 2.227526 2.990607 1.081043 0.000000 16 H 3.709229 2.110087 2.350556 1.079680 1.781075 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 1.502827 -0.242847 -0.125471 2 1 0 2.118563 -0.639181 -0.915211 3 6 0 0.829557 -1.104265 0.651928 4 1 0 0.184527 -0.713979 1.404742 5 6 0 1.167278 1.152797 -0.169165 6 1 0 1.379686 1.645222 -1.103018 7 1 0 1.323380 1.777517 0.687906 8 1 0 1.035499 -2.156915 0.698911 9 1 0 -1.319618 -2.074738 -0.575509 10 6 0 -0.964087 -1.061738 -0.621280 11 1 0 -0.320379 -0.846324 -1.438893 12 6 0 -1.521895 -0.072791 0.089015 13 1 0 -2.181160 -0.359812 0.893587 14 6 0 -1.006386 1.270186 0.149243 15 1 0 -1.163866 2.005910 -0.627007 16 1 0 -1.100397 1.714244 1.128878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6600974 3.5605487 2.4132148 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 228.4107156426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.566143717 A.U. after 12 cycles Convg = 0.4906D-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 -0.001564832 -0.002236156 0.002787147 2 1 -0.000543599 0.003168055 0.000314414 3 6 0.000140401 -0.029579613 -0.003555761 4 1 0.004653576 -0.011990847 -0.000721950 5 6 0.004656629 0.028562157 -0.038209302 6 1 -0.003484908 -0.001376144 -0.001411745 7 1 0.001311924 -0.003745006 -0.001011604 8 1 -0.000604503 0.000511628 0.002729015 9 1 -0.000174412 -0.001029214 -0.002814694 10 6 0.002435678 0.036028642 0.005832015 11 1 0.000671841 0.005743471 0.002722757 12 6 -0.002888419 0.000934385 -0.008518243 13 1 0.000344140 -0.004115699 0.000136031 14 6 -0.010014053 -0.023708685 0.037585780 15 1 0.008527790 -0.000123956 0.004691640 16 1 -0.003467255 0.002956983 -0.000555500 ------------------------------------------------------------------- Cartesian Forces: Max 0.038209302 RMS 0.012157947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019497064 RMS 0.003727778 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00125 0.01112 0.01145 0.01220 0.01411 Eigenvalues --- 0.01470 0.01654 0.01908 0.02050 0.02283 Eigenvalues --- 0.02353 0.02415 0.02567 0.02892 0.03302 Eigenvalues --- 0.04230 0.04539 0.05389 0.06459 0.06844 Eigenvalues --- 0.07597 0.08565 0.09138 0.10487 0.10994 Eigenvalues --- 0.12501 0.21333 0.24181 0.28344 0.28728 Eigenvalues --- 0.33470 0.35269 0.38968 0.39330 0.39886 Eigenvalues --- 0.40196 0.40269 0.40373 0.41991 0.49733 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D46 D50 D42 R14 1 0.33273 0.28386 0.26760 0.23838 0.21995 D33 D14 D17 D31 D45 1 -0.19926 0.19293 0.18764 -0.18629 0.17851 RFO step: Lambda0=1.222346725D-02 Lambda=-7.05414914D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.02875376 RMS(Int)= 0.00121412 Iteration 2 RMS(Cart)= 0.00089731 RMS(Int)= 0.00050688 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00050687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050687 Iteration 1 RMS(Cart)= 0.00003266 RMS(Int)= 0.00003191 Iteration 2 RMS(Cart)= 0.00001675 RMS(Int)= 0.00003568 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00004001 Iteration 4 RMS(Cart)= 0.00000440 RMS(Int)= 0.00004267 Iteration 5 RMS(Cart)= 0.00000226 RMS(Int)= 0.00004412 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00004489 Iteration 7 RMS(Cart)= 0.00000059 RMS(Int)= 0.00004529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03521 0.00013 0.00000 0.00029 0.00029 2.03550 R2 2.53511 -0.00063 0.00000 -0.00580 -0.00564 2.52947 R3 2.71380 0.00237 0.00000 0.03351 0.03375 2.74755 R4 6.65969 -0.00154 0.00000 0.17608 0.17476 6.83445 R5 2.01335 -0.00191 0.00000 -0.00541 -0.00513 2.00822 R6 2.02888 -0.00015 0.00000 0.00093 0.00093 2.02981 R7 4.15741 0.01408 0.00000 0.00000 0.00000 4.15741 R8 4.53551 0.00965 0.00000 -0.02816 -0.02820 4.50731 R9 4.44990 0.01001 0.00000 0.02099 0.02054 4.47044 R10 4.24837 0.00738 0.00000 0.06097 0.06143 4.30980 R11 2.03502 0.00024 0.00000 0.00142 0.00142 2.03644 R12 2.02581 0.00067 0.00000 0.01468 0.01494 2.04075 R13 4.15739 -0.01950 0.00000 0.00000 0.00000 4.15739 R14 4.77007 -0.01047 0.00000 0.15092 0.15074 4.92081 R15 4.61935 -0.00662 0.00000 0.09918 0.09900 4.71835 R16 2.03061 -0.00001 0.00000 0.00043 0.00043 2.03104 R17 2.00814 -0.00088 0.00000 0.00103 0.00112 2.00927 R18 2.53088 -0.00044 0.00000 -0.00327 -0.00299 2.52789 R19 2.03911 -0.00001 0.00000 0.00003 0.00003 2.03914 R20 2.72079 0.00205 0.00000 0.02428 0.02412 2.74491 R21 2.04287 -0.00012 0.00000 -0.00491 -0.00366 2.03921 R22 2.04030 0.00023 0.00000 0.00155 0.00155 2.04185 A1 2.06640 -0.00026 0.00000 0.00332 0.00397 2.07036 A2 2.05886 0.00275 0.00000 -0.00249 -0.00272 2.05614 A3 2.16890 -0.00281 0.00000 0.04064 0.04111 2.21002 A4 2.12281 -0.00279 0.00000 -0.00032 -0.00080 2.12201 A5 1.68348 0.00294 0.00000 -0.02951 -0.02996 1.65352 A6 2.06927 -0.00115 0.00000 0.01708 0.01674 2.08601 A7 2.16357 0.00107 0.00000 -0.01207 -0.01192 2.15164 A8 1.63222 -0.00152 0.00000 0.01059 0.01086 1.64309 A9 1.23092 0.00064 0.00000 0.00788 0.00813 1.23905 A10 2.03127 0.00038 0.00000 -0.00576 -0.00562 2.02565 A11 1.86095 -0.00116 0.00000 0.01864 0.01832 1.87927 A12 1.77283 0.00087 0.00000 -0.01610 -0.01625 1.75658 A13 1.80842 -0.00087 0.00000 -0.02030 -0.02036 1.78806 A14 1.72185 0.00062 0.00000 -0.01562 -0.01540 1.70646 A15 2.00942 -0.00177 0.00000 -0.00927 -0.00929 2.00012 A16 2.10365 -0.00239 0.00000 -0.00555 -0.00589 2.09776 A17 1.85283 0.00535 0.00000 0.00281 0.00281 1.85565 A18 1.98025 -0.00121 0.00000 -0.01432 -0.01486 1.96539 A19 1.87129 -0.00291 0.00000 -0.00674 -0.00719 1.86410 A20 1.44075 -0.00412 0.00000 0.01701 0.01793 1.45868 A21 1.65343 0.00726 0.00000 0.02069 0.02077 1.67419 A22 1.79967 0.00103 0.00000 -0.01539 -0.01566 1.78400 A23 1.61772 -0.00240 0.00000 0.01332 0.01373 1.63145 A24 1.83792 -0.00024 0.00000 -0.02068 -0.02092 1.81700 A25 1.91407 -0.00183 0.00000 -0.01307 -0.01317 1.90090 A26 2.00898 -0.00067 0.00000 0.00283 0.00270 2.01168 A27 2.13616 0.00057 0.00000 -0.00621 -0.00613 2.13003 A28 2.10675 0.00089 0.00000 0.00809 0.00791 2.11466 A29 1.52228 -0.00025 0.00000 0.02401 0.02399 1.54627 A30 1.54057 -0.00059 0.00000 -0.00974 -0.00952 1.53105 A31 2.04149 -0.00070 0.00000 0.00593 0.00610 2.04759 A32 2.16739 0.00145 0.00000 -0.00966 -0.01026 2.15713 A33 2.02158 -0.00045 0.00000 0.00393 0.00436 2.02595 A34 1.87333 0.00145 0.00000 0.00672 0.00677 1.88009 A35 1.81244 -0.00155 0.00000 -0.01004 -0.01073 1.80171 A36 2.14606 0.00086 0.00000 0.02018 0.01952 2.16558 A37 1.72726 0.00567 0.00000 0.05404 0.05456 1.78182 A38 1.36708 -0.00263 0.00000 0.00240 0.00303 1.37011 A39 2.15630 -0.00380 0.00000 -0.03235 -0.03376 2.12254 A40 1.97188 0.00032 0.00000 -0.01481 -0.01531 1.95657 A41 1.93791 0.00064 0.00000 -0.01020 -0.01250 1.92542 A42 0.86756 -0.00200 0.00000 -0.07622 -0.07739 0.79017 D1 -3.09274 0.00181 0.00000 -0.05016 -0.05038 3.14006 D2 0.26539 0.00009 0.00000 -0.04548 -0.04544 0.21995 D3 -1.59319 -0.00017 0.00000 -0.03007 -0.03007 -1.62327 D4 -1.36831 0.00108 0.00000 -0.02910 -0.02916 -1.39747 D5 -0.23854 0.00108 0.00000 -0.04849 -0.04901 -0.28755 D6 3.11959 -0.00064 0.00000 -0.04382 -0.04406 3.07553 D7 1.26101 -0.00091 0.00000 -0.02840 -0.02870 1.23231 D8 1.48589 0.00035 0.00000 -0.02744 -0.02778 1.45810 D9 -0.73902 0.00045 0.00000 -0.01947 -0.01906 -0.75808 D10 2.61911 -0.00127 0.00000 -0.01479 -0.01411 2.60499 D11 0.76053 -0.00153 0.00000 0.00063 0.00125 0.76178 D12 0.98541 -0.00028 0.00000 0.00159 0.00216 0.98757 D13 0.22472 -0.00378 0.00000 0.05283 0.05305 0.27777 D14 -2.25228 0.00490 0.00000 0.10296 0.10277 -2.14951 D15 2.29198 -0.00476 0.00000 0.04093 0.04065 2.33262 D16 -2.63067 -0.00258 0.00000 0.05026 0.05063 -2.58004 D17 1.17551 0.00610 0.00000 0.10038 0.10035 1.27586 D18 -0.56342 -0.00356 0.00000 0.03836 0.03823 -0.52519 D19 2.65420 0.00370 0.00000 0.02733 0.02682 2.68101 D20 0.36758 0.00322 0.00000 0.02199 0.02105 0.38863 D21 1.32262 -0.00313 0.00000 0.01697 0.01752 1.34013 D22 -2.01923 -0.00144 0.00000 0.01159 0.01188 -2.00735 D23 -0.01241 -0.00311 0.00000 -0.00421 -0.00423 -0.01664 D24 2.50580 0.00354 0.00000 -0.00116 -0.00098 2.50482 D25 -1.61026 0.00360 0.00000 -0.00681 -0.00658 -1.61683 D26 0.31144 0.00267 0.00000 0.01190 0.01192 0.32336 D27 2.47856 0.00274 0.00000 0.00625 0.00633 2.48489 D28 2.52675 0.00230 0.00000 0.00483 0.00496 2.53171 D29 -1.73243 0.00190 0.00000 0.00807 0.00852 -1.72391 D30 -0.16453 0.00285 0.00000 -0.03495 -0.03435 -0.19888 D31 1.92773 0.00312 0.00000 -0.05384 -0.05411 1.87362 D32 1.99186 0.00217 0.00000 -0.04808 -0.04770 1.94416 D33 -2.19907 0.00243 0.00000 -0.06697 -0.06746 -2.26653 D34 -1.61595 -0.00131 0.00000 -0.02090 -0.02065 -1.63660 D35 1.16731 -0.00045 0.00000 -0.01920 -0.01888 1.14843 D36 0.25826 -0.00156 0.00000 -0.03200 -0.03182 0.22644 D37 3.04151 -0.00069 0.00000 -0.03031 -0.03005 3.01146 D38 3.12056 0.00175 0.00000 -0.01098 -0.01104 3.10953 D39 -0.37937 0.00261 0.00000 -0.00928 -0.00927 -0.38864 D40 0.79016 -0.00235 0.00000 0.01304 0.01250 0.80266 D41 0.38664 -0.00427 0.00000 0.03104 0.03134 0.41798 D42 2.66867 0.00211 0.00000 0.11456 0.11437 2.78304 D43 -1.19722 -0.00152 0.00000 0.02896 0.02943 -1.16779 D44 -0.49457 -0.00369 0.00000 0.03267 0.03217 -0.46240 D45 -0.89809 -0.00561 0.00000 0.05067 0.05102 -0.84708 D46 1.38394 0.00077 0.00000 0.13419 0.13405 1.51798 D47 -2.48196 -0.00286 0.00000 0.04859 0.04910 -2.43285 D48 2.29237 -0.00289 0.00000 0.03476 0.03429 2.32665 D49 1.88884 -0.00481 0.00000 0.05276 0.05313 1.94198 D50 -2.11231 0.00157 0.00000 0.13628 0.13616 -1.97615 D51 0.30498 -0.00206 0.00000 0.05068 0.05122 0.35620 D52 0.81027 0.00322 0.00000 0.00506 0.00609 0.81636 D53 -1.63228 -0.00112 0.00000 -0.05927 -0.05740 -1.68967 D54 2.22162 0.00251 0.00000 0.02632 0.02702 2.24864 Item Value Threshold Converged? Maximum Force 0.005339 0.000450 NO RMS Force 0.001679 0.000300 NO Maximum Displacement 0.167570 0.001800 NO RMS Displacement 0.028968 0.001200 NO Predicted change in Energy= 2.438366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258141 -0.179268 -0.021310 2 1 0 0.532910 -0.227922 1.019056 3 6 0 1.230524 -0.154086 -0.940834 4 1 0 0.975526 -0.107562 -1.971442 5 6 0 -1.106323 0.204442 -0.345258 6 1 0 -1.647568 0.663937 0.465433 7 1 0 -1.726845 -0.447783 -0.941728 8 1 0 2.257926 -0.374815 -0.718409 9 1 0 2.348338 2.231607 -1.174875 10 6 0 1.298988 2.042635 -1.039586 11 1 0 0.965937 2.034329 -0.029870 12 6 0 0.429944 2.105301 -2.054615 13 1 0 0.836804 2.140801 -3.053410 14 6 0 -0.962585 1.706562 -1.946183 15 1 0 -1.723534 2.394565 -1.611408 16 1 0 -1.300912 1.169319 -2.820473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077139 0.000000 3 C 1.338539 2.081655 0.000000 4 H 2.079134 3.025471 1.062705 0.000000 5 C 1.453938 2.176092 2.438054 2.660059 0.000000 6 H 2.140009 2.419999 3.306080 3.662539 1.077638 7 H 2.204413 2.999918 2.971917 2.911850 1.079917 8 H 2.126812 2.452763 1.074128 1.812751 3.434087 9 H 3.392928 3.762765 2.644961 2.826809 4.090520 10 C 2.656521 3.159163 2.200005 2.365657 3.105892 11 H 2.324018 2.530916 2.385167 2.890933 2.782484 12 C 3.063186 3.860310 2.643155 2.280645 2.982497 13 H 3.861503 4.721036 3.143963 2.499007 3.854779 14 C 2.958321 3.843355 3.046714 2.654799 2.199997 15 H 3.616637 4.346069 3.958756 3.697998 2.603982 16 H 3.476297 4.478523 3.419446 2.744712 2.663746 6 7 8 9 10 6 H 0.000000 7 H 1.795079 0.000000 8 H 4.211101 3.991691 0.000000 9 H 4.595157 4.882685 2.647635 0.000000 10 C 3.584422 3.920131 2.620454 1.074779 0.000000 11 H 2.992275 3.774048 2.819095 1.805821 1.063258 12 C 3.569907 3.522570 3.358264 2.114269 1.337703 13 H 4.553624 4.210970 3.714854 2.412857 2.068512 14 C 2.715173 2.496844 4.026320 3.439884 2.459589 15 H 2.704462 2.920176 4.931423 4.098446 3.096203 16 H 3.342568 2.515178 4.412295 4.141676 3.270125 11 12 13 14 15 11 H 0.000000 12 C 2.095690 0.000000 13 H 3.028169 1.079067 0.000000 14 C 2.738409 1.452545 2.156923 0.000000 15 H 3.140745 2.217561 2.949423 1.079105 0.000000 16 H 3.697879 2.111508 2.359633 1.080499 1.772478 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 1.518860 -0.231382 -0.114555 2 1 0 2.165691 -0.618138 -0.884138 3 6 0 0.843048 -1.097496 0.650176 4 1 0 0.201927 -0.731515 1.414613 5 6 0 1.152101 1.174026 -0.179752 6 1 0 1.338635 1.642590 -1.132094 7 1 0 1.360771 1.828977 0.653145 8 1 0 1.052483 -2.150737 0.674052 9 1 0 -1.283464 -2.089025 -0.570741 10 6 0 -0.950340 -1.068551 -0.623773 11 1 0 -0.294857 -0.846601 -1.430990 12 6 0 -1.534950 -0.093604 0.081320 13 1 0 -2.212310 -0.388982 0.867654 14 6 0 -1.020012 1.262435 0.158035 15 1 0 -1.282328 2.009419 -0.575226 16 1 0 -1.098787 1.671442 1.155023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6450445 3.5260443 2.3914587 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 227.6510019253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.563453407 A.U. after 13 cycles Convg = 0.4591D-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 -0.003598841 -0.001006767 -0.001151584 2 1 -0.000508632 0.004115369 0.000227674 3 6 -0.000811162 -0.037888367 0.001339116 4 1 0.003132195 -0.008606391 -0.002152531 5 6 0.004225505 0.031421752 -0.044504736 6 1 -0.002782468 -0.001410312 -0.001040488 7 1 0.004806712 0.000185712 0.000565319 8 1 -0.000613761 -0.000155540 0.002253102 9 1 -0.000161970 -0.000152141 -0.002076774 10 6 0.000712311 0.042308037 0.001518776 11 1 0.000657457 0.005264216 0.001451201 12 6 0.000703629 -0.001179402 -0.002945078 13 1 0.000340221 -0.004281141 0.000118007 14 6 -0.007997931 -0.029416020 0.038402151 15 1 0.005232285 -0.001397700 0.008524185 16 1 -0.003335551 0.002198694 -0.000528339 ------------------------------------------------------------------- Cartesian Forces: Max 0.044504736 RMS 0.013665097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023299298 RMS 0.004304613 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 --- 0.00059 0.01094 0.01195 0.01249 0.01396 Eigenvalues --- 0.01538 0.01649 0.01903 0.02023 0.02239 Eigenvalues --- 0.02331 0.02404 0.02555 0.02895 0.03155 Eigenvalues --- 0.04193 0.04419 0.05334 0.06371 0.06776 Eigenvalues --- 0.07440 0.08563 0.09104 0.10412 0.10814 Eigenvalues --- 0.12474 0.20322 0.23755 0.28362 0.28648 Eigenvalues --- 0.33469 0.35073 0.38965 0.39299 0.39885 Eigenvalues --- 0.40196 0.40267 0.40371 0.41994 0.49674 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D46 D50 D33 D17 1 0.32787 0.25061 0.24801 -0.21157 0.20702 D31 D42 D45 D14 D49 1 -0.20564 0.19799 0.19590 0.19456 0.19330 RFO step: Lambda0=1.273729092D-02 Lambda=-4.19140948D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.03365511 RMS(Int)= 0.00119914 Iteration 2 RMS(Cart)= 0.00102032 RMS(Int)= 0.00055899 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00055899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055899 Iteration 1 RMS(Cart)= 0.00001234 RMS(Int)= 0.00001335 Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00001491 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00001681 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00001805 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00001876 Iteration 6 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03550 -0.00010 0.00000 0.00006 0.00006 2.03556 R2 2.52947 -0.00344 0.00000 -0.01782 -0.01789 2.51159 R3 2.74755 -0.00045 0.00000 0.02789 0.02912 2.77667 R4 6.83445 -0.00255 0.00000 0.20013 0.19864 7.03309 R5 2.00822 -0.00087 0.00000 0.00611 0.00633 2.01455 R6 2.02981 -0.00009 0.00000 0.00070 0.00070 2.03051 R7 4.15741 0.01761 0.00000 0.00000 0.00000 4.15741 R8 4.50731 0.01022 0.00000 -0.01967 -0.01981 4.48750 R9 4.47044 0.01101 0.00000 -0.01120 -0.01131 4.45914 R10 4.30980 0.00606 0.00000 0.04949 0.04961 4.35940 R11 2.03644 0.00001 0.00000 -0.00011 -0.00011 2.03633 R12 2.04075 -0.00200 0.00000 -0.01336 -0.01227 2.02847 R13 4.15739 -0.02330 0.00000 0.00000 0.00000 4.15739 R14 4.92081 -0.01259 0.00000 0.11639 0.11723 5.03804 R15 4.71835 -0.00995 0.00000 0.10788 0.10718 4.82553 R16 2.03104 0.00008 0.00000 0.00075 0.00075 2.03179 R17 2.00927 -0.00179 0.00000 -0.00170 -0.00166 2.00760 R18 2.52789 -0.00509 0.00000 -0.01707 -0.01684 2.51105 R19 2.03914 -0.00012 0.00000 0.00057 0.00057 2.03971 R20 2.74491 0.00273 0.00000 0.03440 0.03463 2.77954 R21 2.03921 0.00466 0.00000 0.01441 0.01526 2.05447 R22 2.04185 0.00038 0.00000 0.00294 0.00294 2.04478 A1 2.07036 -0.00043 0.00000 0.00699 0.00737 2.07773 A2 2.05614 0.00261 0.00000 -0.00492 -0.00436 2.05179 A3 2.21002 -0.00366 0.00000 0.03964 0.03925 2.24927 A4 2.12201 -0.00245 0.00000 -0.00613 -0.00724 2.11477 A5 1.65352 0.00439 0.00000 -0.02054 -0.02072 1.63280 A6 2.08601 -0.00154 0.00000 0.01001 0.00991 2.09592 A7 2.15164 0.00155 0.00000 -0.00659 -0.00641 2.14523 A8 1.64309 -0.00136 0.00000 0.01941 0.01925 1.66234 A9 1.23905 0.00128 0.00000 0.02066 0.02055 1.25960 A10 2.02565 0.00045 0.00000 -0.00377 -0.00385 2.02180 A11 1.87927 -0.00274 0.00000 -0.00032 -0.00048 1.87880 A12 1.75658 0.00128 0.00000 -0.01033 -0.01022 1.74636 A13 1.78806 -0.00056 0.00000 -0.01678 -0.01671 1.77135 A14 1.70646 0.00074 0.00000 -0.00388 -0.00391 1.70255 A15 2.00012 -0.00215 0.00000 -0.01836 -0.01890 1.98123 A16 2.09776 -0.00406 0.00000 -0.03978 -0.04066 2.05710 A17 1.85565 0.00601 0.00000 0.02598 0.02616 1.88181 A18 1.96539 -0.00069 0.00000 -0.00282 -0.00536 1.96003 A19 1.86410 -0.00279 0.00000 0.00002 -0.00019 1.86391 A20 1.45868 -0.00491 0.00000 0.02137 0.02287 1.48155 A21 1.67419 0.00789 0.00000 0.02913 0.02980 1.70399 A22 1.78400 0.00200 0.00000 -0.00819 -0.00826 1.77574 A23 1.63145 -0.00285 0.00000 0.02448 0.02474 1.65619 A24 1.81700 0.00078 0.00000 -0.01540 -0.01550 1.80150 A25 1.90090 -0.00288 0.00000 -0.00230 -0.00240 1.89850 A26 2.01168 -0.00100 0.00000 -0.00144 -0.00156 2.01012 A27 2.13003 0.00112 0.00000 -0.00589 -0.00580 2.12423 A28 2.11466 0.00075 0.00000 0.00568 0.00562 2.12028 A29 1.54627 -0.00031 0.00000 0.04551 0.04550 1.59177 A30 1.53105 -0.00182 0.00000 -0.00464 -0.00400 1.52705 A31 2.04759 -0.00099 0.00000 0.00423 0.00441 2.05200 A32 2.15713 0.00221 0.00000 0.01079 0.01052 2.16765 A33 2.02595 -0.00085 0.00000 -0.00933 -0.00942 2.01653 A34 1.88009 0.00145 0.00000 -0.01664 -0.01763 1.86247 A35 1.80171 -0.00169 0.00000 -0.02381 -0.02447 1.77724 A36 2.16558 0.00064 0.00000 -0.01065 -0.01200 2.15358 A37 1.78182 0.00491 0.00000 0.02714 0.02852 1.81035 A38 1.37011 -0.00238 0.00000 -0.00016 0.00053 1.37064 A39 2.12254 -0.00334 0.00000 0.00335 0.00241 2.12495 A40 1.95657 0.00048 0.00000 -0.01599 -0.01624 1.94032 A41 1.92542 0.00018 0.00000 -0.00660 -0.00612 1.91929 A42 0.79017 -0.00243 0.00000 -0.06531 -0.06494 0.72523 D1 3.14006 0.00292 0.00000 -0.03711 -0.03704 3.10302 D2 0.21995 0.00038 0.00000 -0.03480 -0.03473 0.18522 D3 -1.62327 -0.00064 0.00000 -0.03408 -0.03399 -1.65726 D4 -1.39747 0.00073 0.00000 -0.02937 -0.02920 -1.42668 D5 -0.28755 0.00226 0.00000 -0.05424 -0.05425 -0.34180 D6 3.07553 -0.00028 0.00000 -0.05193 -0.05194 3.02359 D7 1.23231 -0.00130 0.00000 -0.05120 -0.05120 1.18111 D8 1.45810 0.00007 0.00000 -0.04649 -0.04641 1.41169 D9 -0.75808 0.00161 0.00000 0.00262 0.00246 -0.75563 D10 2.60499 -0.00093 0.00000 0.00493 0.00476 2.60976 D11 0.76178 -0.00195 0.00000 0.00566 0.00551 0.76728 D12 0.98757 -0.00058 0.00000 0.01037 0.01029 0.99786 D13 0.27777 -0.00434 0.00000 0.03483 0.03596 0.31373 D14 -2.14951 0.00551 0.00000 0.12037 0.11962 -2.02989 D15 2.33262 -0.00499 0.00000 0.04180 0.04217 2.37479 D16 -2.58004 -0.00321 0.00000 0.04994 0.05107 -2.52897 D17 1.27586 0.00663 0.00000 0.13549 0.13472 1.41059 D18 -0.52519 -0.00387 0.00000 0.05691 0.05727 -0.46791 D19 2.68101 0.00316 0.00000 0.00165 0.00138 2.68239 D20 0.38863 0.00191 0.00000 -0.01704 -0.01780 0.37083 D21 1.34013 -0.00354 0.00000 0.01358 0.01355 1.35368 D22 -2.00735 -0.00102 0.00000 0.01092 0.01092 -1.99642 D23 -0.01664 -0.00332 0.00000 -0.01239 -0.01233 -0.02896 D24 2.50482 0.00375 0.00000 0.00944 0.00958 2.51440 D25 -1.61683 0.00450 0.00000 0.00886 0.00913 -1.60770 D26 0.32336 0.00223 0.00000 0.01313 0.01319 0.33655 D27 2.48489 0.00298 0.00000 0.01255 0.01274 2.49763 D28 2.53171 0.00254 0.00000 0.00748 0.00726 2.53897 D29 -1.72391 0.00179 0.00000 -0.00422 -0.00423 -1.72815 D30 -0.19888 0.00223 0.00000 -0.04995 -0.04981 -0.24869 D31 1.87362 0.00259 0.00000 -0.08730 -0.08680 1.78681 D32 1.94416 0.00149 0.00000 -0.05732 -0.05778 1.88638 D33 -2.26653 0.00184 0.00000 -0.09467 -0.09478 -2.36131 D34 -1.63660 -0.00243 0.00000 -0.04764 -0.04762 -1.68422 D35 1.14843 -0.00143 0.00000 -0.03096 -0.03086 1.11756 D36 0.22644 -0.00165 0.00000 -0.04255 -0.04251 0.18393 D37 3.01146 -0.00065 0.00000 -0.02587 -0.02575 2.98571 D38 3.10953 0.00232 0.00000 -0.05061 -0.05080 3.05873 D39 -0.38864 0.00332 0.00000 -0.03393 -0.03404 -0.42268 D40 0.80266 -0.00187 0.00000 0.01716 0.01672 0.81938 D41 0.41798 -0.00338 0.00000 0.04798 0.04825 0.46623 D42 2.78304 0.00201 0.00000 0.09032 0.09018 2.87322 D43 -1.16779 -0.00093 0.00000 0.06354 0.06329 -1.10450 D44 -0.46240 -0.00401 0.00000 0.04726 0.04694 -0.41546 D45 -0.84708 -0.00552 0.00000 0.07808 0.07847 -0.76861 D46 1.51798 -0.00013 0.00000 0.12042 0.12040 1.63838 D47 -2.43285 -0.00307 0.00000 0.09364 0.09351 -2.33934 D48 2.32665 -0.00306 0.00000 0.06621 0.06588 2.39253 D49 1.94198 -0.00457 0.00000 0.09704 0.09741 2.03938 D50 -1.97615 0.00082 0.00000 0.13938 0.13933 -1.83682 D51 0.35620 -0.00212 0.00000 0.11260 0.11245 0.46865 D52 0.81636 0.00248 0.00000 -0.02879 -0.03034 0.78602 D53 -1.68967 -0.00111 0.00000 -0.05098 -0.05195 -1.74163 D54 2.24864 0.00163 0.00000 -0.02072 -0.02121 2.22743 Item Value Threshold Converged? Maximum Force 0.004157 0.000450 NO RMS Force 0.001507 0.000300 NO Maximum Displacement 0.179011 0.001800 NO RMS Displacement 0.033825 0.001200 NO Predicted change in Energy= 4.408221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262055 -0.208871 -0.025828 2 1 0 0.526943 -0.296391 1.014592 3 6 0 1.229301 -0.160186 -0.936050 4 1 0 0.985624 -0.109150 -1.972624 5 6 0 -1.105128 0.224557 -0.345110 6 1 0 -1.608945 0.700677 0.479911 7 1 0 -1.740827 -0.464784 -0.867537 8 1 0 2.258068 -0.368733 -0.706495 9 1 0 2.346879 2.216490 -1.183518 10 6 0 1.296572 2.036298 -1.040731 11 1 0 0.974528 2.019385 -0.028482 12 6 0 0.429467 2.128584 -2.043378 13 1 0 0.828471 2.219509 -3.042161 14 6 0 -0.979449 1.714782 -1.958618 15 1 0 -1.768334 2.418962 -1.706136 16 1 0 -1.267951 1.130930 -2.822748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077172 0.000000 3 C 1.329074 2.077706 0.000000 4 H 2.079305 3.028020 1.066053 0.000000 5 C 1.469350 2.187197 2.438605 2.670469 0.000000 6 H 2.140956 2.417032 3.286589 3.660947 1.077581 7 H 2.187579 2.951871 2.986492 2.963314 1.073421 8 H 2.114930 2.442164 1.074500 1.813720 3.434193 9 H 3.401340 3.802423 2.637955 2.807900 4.072724 10 C 2.672272 3.202830 2.200006 2.359674 3.087792 11 H 2.339391 2.578983 2.374682 2.882788 2.765254 12 C 3.092286 3.903996 2.665404 2.306896 2.977317 13 H 3.913582 4.783086 3.203017 2.567345 3.872045 14 C 2.996240 3.892815 3.072414 2.681126 2.199995 15 H 3.721750 4.477030 4.028753 3.747887 2.666018 16 H 3.458142 4.470354 3.385687 2.709079 2.643240 6 7 8 9 10 6 H 0.000000 7 H 1.786423 0.000000 8 H 4.183896 4.003289 0.000000 9 H 4.551178 4.898817 2.630365 0.000000 10 C 3.540941 3.938426 2.611583 1.075175 0.000000 11 H 2.944789 3.774686 2.794689 1.804523 1.062378 12 C 3.544154 3.580270 3.371592 2.103225 1.328793 13 H 4.544540 4.305312 3.768035 2.400026 2.063591 14 C 2.714977 2.553558 4.048502 3.452093 2.475109 15 H 2.785087 3.003331 4.998244 4.153204 3.159565 16 H 3.347977 2.567638 4.377251 4.114913 3.251470 11 12 13 14 15 11 H 0.000000 12 C 2.090173 0.000000 13 H 3.023846 1.079370 0.000000 14 C 2.763374 1.470871 2.167347 0.000000 15 H 3.239981 2.242406 2.927139 1.087179 0.000000 16 H 3.691339 2.117536 2.372369 1.082052 1.776579 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 1.547726 -0.174155 -0.100253 2 1 0 2.237222 -0.522669 -0.850875 3 6 0 0.899304 -1.064544 0.643517 4 1 0 0.239789 -0.737794 1.414712 5 6 0 1.087054 1.217945 -0.194212 6 1 0 1.242871 1.657768 -1.165530 7 1 0 1.348325 1.887720 0.602891 8 1 0 1.146517 -2.110195 0.650554 9 1 0 -1.192037 -2.138228 -0.553271 10 6 0 -0.903610 -1.104401 -0.616616 11 1 0 -0.254179 -0.865038 -1.422588 12 6 0 -1.540039 -0.158646 0.066169 13 1 0 -2.244035 -0.475169 0.820651 14 6 0 -1.082376 1.235288 0.170822 15 1 0 -1.440294 2.007278 -0.505849 16 1 0 -1.132531 1.587412 1.192747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6394582 3.4888857 2.3651903 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 227.0118930372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.558573258 A.U. after 13 cycles Convg = 0.7480D-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 -0.006489405 0.004882204 0.000630451 2 1 -0.000269752 0.004202458 0.000389668 3 6 0.002972014 -0.046388864 -0.004469232 4 1 0.003345657 -0.006150586 0.000814545 5 6 0.005756662 0.034647133 -0.043510643 6 1 -0.003370672 -0.000478876 -0.001153995 7 1 -0.000571698 -0.000389525 -0.004206769 8 1 -0.000511390 -0.001073963 0.001578502 9 1 -0.000255199 0.000159269 -0.001728415 10 6 0.002780968 0.050300308 0.004360942 11 1 0.000490297 0.002898544 0.001805303 12 6 -0.004991265 0.000618216 -0.007559635 13 1 0.000451120 -0.005180578 -0.000254061 14 6 -0.005341358 -0.036396844 0.045261341 15 1 0.008990310 -0.004766171 0.008678052 16 1 -0.002986290 0.003117274 -0.000636052 ------------------------------------------------------------------- Cartesian Forces: Max 0.050300308 RMS 0.015650836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025478294 RMS 0.004748320 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00347 0.01128 0.01184 0.01216 0.01510 Eigenvalues --- 0.01576 0.01642 0.01899 0.02042 0.02284 Eigenvalues --- 0.02372 0.02380 0.02539 0.02903 0.03091 Eigenvalues --- 0.04144 0.04409 0.05338 0.06291 0.06703 Eigenvalues --- 0.07277 0.08568 0.09105 0.10290 0.10647 Eigenvalues --- 0.12437 0.19371 0.23293 0.28376 0.28574 Eigenvalues --- 0.33406 0.34830 0.38961 0.39254 0.39886 Eigenvalues --- 0.40195 0.40264 0.40368 0.41950 0.49576 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D46 D50 D45 D33 D32 1 0.27777 0.25146 0.22424 -0.22220 -0.21620 D42 D49 D31 R4 D30 1 0.20971 0.19793 -0.19592 0.19091 -0.18991 RFO step: Lambda0=1.002297129D-02 Lambda=-3.28332527D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.04966359 RMS(Int)= 0.00300246 Iteration 2 RMS(Cart)= 0.00243640 RMS(Int)= 0.00146967 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00146965 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146965 Iteration 1 RMS(Cart)= 0.00014767 RMS(Int)= 0.00019345 Iteration 2 RMS(Cart)= 0.00007956 RMS(Int)= 0.00021611 Iteration 3 RMS(Cart)= 0.00004300 RMS(Int)= 0.00024391 Iteration 4 RMS(Cart)= 0.00002330 RMS(Int)= 0.00026216 Iteration 5 RMS(Cart)= 0.00001266 RMS(Int)= 0.00027281 Iteration 6 RMS(Cart)= 0.00000690 RMS(Int)= 0.00027880 Iteration 7 RMS(Cart)= 0.00000376 RMS(Int)= 0.00028212 Iteration 8 RMS(Cart)= 0.00000206 RMS(Int)= 0.00028394 Iteration 9 RMS(Cart)= 0.00000113 RMS(Int)= 0.00028494 Iteration 10 RMS(Cart)= 0.00000062 RMS(Int)= 0.00028549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03556 -0.00003 0.00000 0.00142 0.00142 2.03698 R2 2.51159 0.00124 0.00000 0.02533 0.02568 2.53727 R3 2.77667 0.00111 0.00000 0.02084 0.02189 2.79855 R4 7.03309 -0.00506 0.00000 0.04695 0.04457 7.07765 R5 2.01455 -0.00347 0.00000 -0.01127 -0.01124 2.00331 R6 2.03051 0.00006 0.00000 0.00146 0.00146 2.03197 R7 4.15741 0.02056 0.00000 0.00000 0.00000 4.15741 R8 4.48750 0.01120 0.00000 -0.05468 -0.05427 4.43323 R9 4.45914 0.01217 0.00000 0.04885 0.04718 4.50632 R10 4.35940 0.00613 0.00000 0.10711 0.10692 4.46632 R11 2.03633 0.00048 0.00000 0.00407 0.00407 2.04041 R12 2.02847 0.00412 0.00000 0.03631 0.03790 2.06637 R13 4.15739 -0.02548 0.00000 0.00000 0.00000 4.15738 R14 5.03804 -0.01548 0.00000 0.09816 0.10172 5.13976 R15 4.82553 -0.01114 0.00000 0.02209 0.02421 4.84974 R16 2.03179 0.00001 0.00000 0.00055 0.00055 2.03234 R17 2.00760 -0.00187 0.00000 -0.00337 -0.00282 2.00478 R18 2.51105 -0.00238 0.00000 0.00469 0.00664 2.51769 R19 2.03971 -0.00003 0.00000 0.00034 0.00034 2.04006 R20 2.77954 -0.00021 0.00000 -0.00119 -0.00084 2.77870 R21 2.05447 0.00368 0.00000 0.00435 0.00425 2.05872 R22 2.04478 -0.00038 0.00000 -0.00109 -0.00109 2.04369 A1 2.07773 -0.00069 0.00000 -0.01444 -0.01199 2.06574 A2 2.05179 0.00289 0.00000 -0.01861 -0.01943 2.03236 A3 2.24927 -0.00309 0.00000 0.06509 0.06637 2.31564 A4 2.11477 -0.00246 0.00000 0.03668 0.03485 2.14961 A5 1.63280 0.00385 0.00000 -0.03163 -0.03277 1.60002 A6 2.09592 -0.00218 0.00000 0.00975 0.00756 2.10348 A7 2.14523 0.00219 0.00000 -0.02361 -0.02322 2.12201 A8 1.66234 -0.00256 0.00000 0.01475 0.01616 1.67850 A9 1.25960 0.00039 0.00000 0.01520 0.01703 1.27663 A10 2.02180 0.00065 0.00000 0.00212 0.00185 2.02366 A11 1.87880 -0.00323 0.00000 0.03835 0.03761 1.91641 A12 1.74636 0.00176 0.00000 0.01469 0.01492 1.76129 A13 1.77135 -0.00013 0.00000 -0.00324 -0.00333 1.76802 A14 1.70255 0.00241 0.00000 -0.03283 -0.03174 1.67081 A15 1.98123 -0.00152 0.00000 -0.00306 -0.00452 1.97671 A16 2.05710 -0.00248 0.00000 0.05697 0.05750 2.11461 A17 1.88181 0.00531 0.00000 -0.04880 -0.04935 1.83246 A18 1.96003 -0.00230 0.00000 -0.00663 -0.00620 1.95384 A19 1.86391 -0.00296 0.00000 -0.01185 -0.01386 1.85005 A20 1.48155 -0.00497 0.00000 0.01463 0.01536 1.49691 A21 1.70399 0.00598 0.00000 -0.04208 -0.04083 1.66317 A22 1.77574 0.00236 0.00000 0.00970 0.00916 1.78490 A23 1.65619 -0.00411 0.00000 0.01604 0.01630 1.67249 A24 1.80150 0.00133 0.00000 -0.00457 -0.00464 1.79685 A25 1.89850 -0.00450 0.00000 -0.02646 -0.02663 1.87187 A26 2.01012 -0.00120 0.00000 0.00433 0.00399 2.01412 A27 2.12423 0.00130 0.00000 -0.01364 -0.01317 2.11106 A28 2.12028 0.00127 0.00000 0.01019 0.01009 2.13037 A29 1.59177 -0.00008 0.00000 0.05571 0.05566 1.64744 A30 1.52705 -0.00226 0.00000 -0.05145 -0.05183 1.47522 A31 2.05200 -0.00101 0.00000 0.00591 0.00676 2.05876 A32 2.16765 0.00173 0.00000 -0.02427 -0.02743 2.14023 A33 2.01653 -0.00044 0.00000 0.01306 0.01516 2.03169 A34 1.86247 0.00369 0.00000 0.05807 0.05868 1.92115 A35 1.77724 -0.00160 0.00000 -0.01995 -0.02147 1.75576 A36 2.15358 0.00464 0.00000 0.10666 0.10504 2.25862 A37 1.81035 0.00384 0.00000 0.00637 0.00775 1.81809 A38 1.37064 -0.00329 0.00000 -0.00587 -0.00327 1.36737 A39 2.12495 -0.00535 0.00000 -0.08668 -0.08818 2.03677 A40 1.94032 0.00043 0.00000 -0.00585 -0.00648 1.93385 A41 1.91929 0.00046 0.00000 0.01619 0.01375 1.93304 A42 0.72523 -0.00262 0.00000 -0.07261 -0.07505 0.65018 D1 3.10302 0.00410 0.00000 -0.08819 -0.09007 3.01295 D2 0.18522 0.00042 0.00000 -0.02452 -0.02529 0.15993 D3 -1.65726 -0.00055 0.00000 -0.04627 -0.04787 -1.70512 D4 -1.42668 0.00099 0.00000 -0.03716 -0.03831 -1.46499 D5 -0.34180 0.00364 0.00000 -0.07782 -0.08021 -0.42201 D6 3.02359 -0.00004 0.00000 -0.01416 -0.01544 3.00815 D7 1.18111 -0.00101 0.00000 -0.03591 -0.03801 1.14310 D8 1.41169 0.00052 0.00000 -0.02680 -0.02845 1.38324 D9 -0.75563 0.00293 0.00000 -0.03935 -0.03885 -0.79447 D10 2.60976 -0.00075 0.00000 0.02431 0.02593 2.63569 D11 0.76728 -0.00172 0.00000 0.00257 0.00336 0.77064 D12 0.99786 -0.00019 0.00000 0.01167 0.01291 1.01077 D13 0.31373 -0.00344 0.00000 0.13719 0.13678 0.45051 D14 -2.02989 0.00479 0.00000 0.08731 0.08361 -1.94628 D15 2.37479 -0.00449 0.00000 0.08820 0.08624 2.46103 D16 -2.52897 -0.00239 0.00000 0.12647 0.12608 -2.40289 D17 1.41059 0.00583 0.00000 0.07659 0.07291 1.48350 D18 -0.46791 -0.00345 0.00000 0.07747 0.07554 -0.39237 D19 2.68239 0.00329 0.00000 0.03053 0.02989 2.71229 D20 0.37083 0.00245 0.00000 0.03543 0.03200 0.40283 D21 1.35368 -0.00514 0.00000 0.02895 0.03040 1.38408 D22 -1.99642 -0.00149 0.00000 -0.03369 -0.03407 -2.03050 D23 -0.02896 -0.00343 0.00000 -0.01129 -0.01177 -0.04074 D24 2.51440 0.00390 0.00000 0.01860 0.01963 2.53403 D25 -1.60770 0.00457 0.00000 0.01156 0.01327 -1.59443 D26 0.33655 0.00192 0.00000 0.03563 0.03553 0.37207 D27 2.49763 0.00259 0.00000 0.02860 0.02916 2.52680 D28 2.53897 0.00254 0.00000 0.00246 0.00333 2.54230 D29 -1.72815 0.00210 0.00000 0.01326 0.01448 -1.71367 D30 -0.24869 0.00115 0.00000 -0.09904 -0.09697 -0.34566 D31 1.78681 0.00233 0.00000 -0.09200 -0.09151 1.69530 D32 1.88638 0.00062 0.00000 -0.13681 -0.13529 1.75109 D33 -2.36131 0.00180 0.00000 -0.12977 -0.12983 -2.49114 D34 -1.68422 -0.00211 0.00000 -0.05786 -0.05715 -1.74137 D35 1.11756 -0.00121 0.00000 -0.07352 -0.07239 1.04517 D36 0.18393 -0.00166 0.00000 -0.03916 -0.03904 0.14489 D37 2.98571 -0.00077 0.00000 -0.05481 -0.05428 2.93143 D38 3.05873 0.00442 0.00000 -0.03453 -0.03422 3.02451 D39 -0.42268 0.00532 0.00000 -0.05018 -0.04946 -0.47214 D40 0.81938 -0.00140 0.00000 0.05253 0.05228 0.87166 D41 0.46623 -0.00371 0.00000 0.07820 0.08213 0.54837 D42 2.87322 0.00289 0.00000 0.12290 0.12144 2.99466 D43 -1.10450 -0.00165 0.00000 0.04814 0.04963 -1.05487 D44 -0.41546 -0.00331 0.00000 0.10562 0.10454 -0.31092 D45 -0.76861 -0.00563 0.00000 0.13129 0.13439 -0.63422 D46 1.63838 0.00097 0.00000 0.17599 0.17370 1.81208 D47 -2.33934 -0.00357 0.00000 0.10123 0.10188 -2.23746 D48 2.39253 -0.00254 0.00000 0.08918 0.08821 2.48074 D49 2.03938 -0.00486 0.00000 0.11485 0.11806 2.15744 D50 -1.83682 0.00174 0.00000 0.15955 0.15737 -1.67945 D51 0.46865 -0.00280 0.00000 0.08479 0.08555 0.55420 D52 0.78602 0.00464 0.00000 0.01596 0.01363 0.79964 D53 -1.74163 -0.00201 0.00000 -0.06737 -0.06457 -1.80620 D54 2.22743 0.00245 0.00000 0.01496 0.01551 2.24295 Item Value Threshold Converged? Maximum Force 0.005218 0.000450 NO RMS Force 0.001503 0.000300 NO Maximum Displacement 0.221798 0.001800 NO RMS Displacement 0.049523 0.001200 NO Predicted change in Energy= 4.662612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252348 -0.231038 -0.045530 2 1 0 0.520712 -0.378611 0.987969 3 6 0 1.237064 -0.147030 -0.954391 4 1 0 1.012804 -0.119084 -1.990126 5 6 0 -1.134014 0.217939 -0.309305 6 1 0 -1.572166 0.756922 0.517345 7 1 0 -1.858197 -0.439384 -0.798364 8 1 0 2.258494 -0.366440 -0.699928 9 1 0 2.338592 2.247131 -1.192570 10 6 0 1.292170 2.050582 -1.040911 11 1 0 0.982076 1.993132 -0.027985 12 6 0 0.420671 2.168433 -2.041730 13 1 0 0.809998 2.332199 -3.035227 14 6 0 -0.959290 1.668206 -1.954347 15 1 0 -1.740421 2.411479 -1.798669 16 1 0 -1.193567 1.037625 -2.801144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077923 0.000000 3 C 1.342665 2.083159 0.000000 4 H 2.091000 3.029614 1.060105 0.000000 5 C 1.480931 2.185614 2.484220 2.747285 0.000000 6 H 2.149824 2.427150 3.297712 3.706328 1.079736 7 H 2.250460 2.975549 3.112950 3.124986 1.093478 8 H 2.114519 2.422609 1.075272 1.810397 3.464563 9 H 3.436486 3.867035 2.646148 2.827151 4.117860 10 C 2.697740 3.257681 2.200005 2.384639 3.127331 11 H 2.340886 2.621104 2.345963 2.883123 2.776381 12 C 3.125797 3.959359 2.685177 2.363476 3.036902 13 H 3.977367 4.859865 3.264788 2.672481 3.959790 14 C 2.952757 3.877769 3.019762 2.661736 2.199993 15 H 3.745333 4.545622 4.015494 3.744416 2.719845 16 H 3.360593 4.393388 3.274427 2.619886 2.623870 6 7 8 9 10 6 H 0.000000 7 H 1.801126 0.000000 8 H 4.173445 4.118514 0.000000 9 H 4.520902 4.998580 2.660802 0.000000 10 C 3.508010 4.022881 2.625271 1.075468 0.000000 11 H 2.889593 3.818085 2.765562 1.805798 1.060885 12 C 3.537319 3.679661 3.406407 2.098973 1.332305 13 H 4.558176 4.450224 3.851547 2.395668 2.071013 14 C 2.704684 2.566372 4.008426 3.433873 2.459603 15 H 2.851279 3.023558 4.991531 4.127070 3.146593 16 H 3.351791 2.575736 4.278227 4.065288 3.209890 11 12 13 14 15 11 H 0.000000 12 C 2.097874 0.000000 13 H 3.031185 1.079552 0.000000 14 C 2.754151 1.470427 2.177055 0.000000 15 H 3.274496 2.188256 2.835489 1.089429 0.000000 16 H 3.651962 2.112155 2.396871 1.081473 1.786472 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 1.535850 -0.279908 -0.078915 2 1 0 2.237378 -0.683102 -0.791103 3 6 0 0.797019 -1.136985 0.643787 4 1 0 0.182912 -0.785400 1.433142 5 6 0 1.202610 1.155948 -0.221839 6 1 0 1.329387 1.524877 -1.228640 7 1 0 1.522214 1.887982 0.524936 8 1 0 0.990631 -2.194634 0.633651 9 1 0 -1.379148 -2.033592 -0.565549 10 6 0 -0.997503 -1.029840 -0.624374 11 1 0 -0.304589 -0.851635 -1.407695 12 6 0 -1.577872 -0.035617 0.046245 13 1 0 -2.353354 -0.287350 0.753838 14 6 0 -0.951763 1.285387 0.204649 15 1 0 -1.344256 2.090598 -0.415384 16 1 0 -0.931223 1.578345 1.245484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6310071 3.4420275 2.3467173 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 226.1465912282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.551202187 A.U. after 14 cycles Convg = 0.4910D-08 -V/T = 2.0024 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 0.003588612 -0.000676464 -0.007232110 2 1 0.000291951 0.005629333 0.000635947 3 6 -0.013201434 -0.055489317 0.012297970 4 1 0.002037085 -0.000716262 -0.003830177 5 6 0.005129379 0.039927853 -0.059081085 6 1 -0.002094995 -0.002535583 -0.000987579 7 1 0.011775289 0.004914915 0.003166490 8 1 -0.000698129 0.000019761 0.001056086 9 1 0.000086204 0.001892042 -0.000172260 10 6 0.001964100 0.055202424 -0.002726159 11 1 0.000004640 0.001932250 0.001523821 12 6 0.008353379 -0.008212879 0.002917839 13 1 0.000266473 -0.005897281 -0.000573127 14 6 -0.015776320 -0.029265911 0.045490014 15 1 0.002763563 -0.010044248 0.009336829 16 1 -0.004489796 0.003319368 -0.001822499 ------------------------------------------------------------------- Cartesian Forces: Max 0.059081085 RMS 0.017954344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029576876 RMS 0.005734617 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 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 --- -0.00705 0.01104 0.01123 0.01237 0.01553 Eigenvalues --- 0.01603 0.01646 0.01892 0.02064 0.02271 Eigenvalues --- 0.02369 0.02470 0.02584 0.02916 0.03343 Eigenvalues --- 0.04152 0.04538 0.05340 0.06208 0.06650 Eigenvalues --- 0.07429 0.08548 0.09100 0.10185 0.10369 Eigenvalues --- 0.12375 0.18414 0.23178 0.28410 0.28620 Eigenvalues --- 0.33456 0.34976 0.38957 0.39240 0.39887 Eigenvalues --- 0.40197 0.40264 0.40379 0.41957 0.49562 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D49 D50 D45 D46 1 0.24799 0.24435 0.23190 0.23111 0.21866 D33 D31 D17 D14 D32 1 -0.21817 -0.20625 0.18925 0.18401 -0.18192 RFO step: Lambda0=6.337949516D-03 Lambda=-6.23502743D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.04257995 RMS(Int)= 0.00228256 Iteration 2 RMS(Cart)= 0.00198170 RMS(Int)= 0.00111767 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00111766 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111766 Iteration 1 RMS(Cart)= 0.00010015 RMS(Int)= 0.00011393 Iteration 2 RMS(Cart)= 0.00005183 RMS(Int)= 0.00012733 Iteration 3 RMS(Cart)= 0.00002689 RMS(Int)= 0.00014312 Iteration 4 RMS(Cart)= 0.00001398 RMS(Int)= 0.00015307 Iteration 5 RMS(Cart)= 0.00000729 RMS(Int)= 0.00015866 Iteration 6 RMS(Cart)= 0.00000381 RMS(Int)= 0.00016170 Iteration 7 RMS(Cart)= 0.00000200 RMS(Int)= 0.00016332 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00016418 Iteration 9 RMS(Cart)= 0.00000056 RMS(Int)= 0.00016464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03698 -0.00009 0.00000 0.00039 0.00039 2.03737 R2 2.53727 -0.01692 0.00000 -0.05668 -0.05589 2.48138 R3 2.79855 -0.00302 0.00000 0.04570 0.04859 2.84715 R4 7.07765 -0.00144 0.00000 0.13263 0.13029 7.20795 R5 2.00331 0.00071 0.00000 0.00913 0.00997 2.01327 R6 2.03197 -0.00042 0.00000 0.00110 0.00110 2.03307 R7 4.15741 0.02312 0.00000 0.00000 0.00000 4.15740 R8 4.43323 0.01082 0.00000 -0.06379 -0.06445 4.36878 R9 4.50632 0.01271 0.00000 0.02877 0.02905 4.53536 R10 4.46632 0.00389 0.00000 0.09141 0.09176 4.55808 R11 2.04041 -0.00117 0.00000 -0.00340 -0.00340 2.03700 R12 2.06637 -0.00560 0.00000 -0.02565 -0.02477 2.04160 R13 4.15738 -0.02958 0.00000 0.00000 0.00000 4.15738 R14 5.13976 -0.01787 0.00000 -0.02859 -0.02425 5.11551 R15 4.84974 -0.01579 0.00000 0.03505 0.03465 4.88439 R16 2.03234 0.00045 0.00000 0.00176 0.00176 2.03410 R17 2.00478 -0.00103 0.00000 0.00109 0.00126 2.00604 R18 2.51769 -0.00839 0.00000 -0.01082 -0.01071 2.50699 R19 2.04006 -0.00027 0.00000 0.00065 0.00065 2.04071 R20 2.77870 0.00648 0.00000 0.05047 0.05075 2.82945 R21 2.05872 0.00346 0.00000 -0.02654 -0.02703 2.03170 R22 2.04369 0.00046 0.00000 0.00360 0.00360 2.04729 A1 2.06574 -0.00046 0.00000 0.00967 0.00904 2.07478 A2 2.03236 0.00315 0.00000 -0.00348 -0.00185 2.03050 A3 2.31564 -0.00397 0.00000 0.04112 0.03921 2.35485 A4 2.14961 -0.00300 0.00000 -0.00779 -0.00883 2.14078 A5 1.60002 0.00597 0.00000 0.01047 0.00923 1.60925 A6 2.10348 -0.00024 0.00000 0.02589 0.02633 2.12981 A7 2.12201 0.00159 0.00000 -0.01523 -0.01532 2.10669 A8 1.67850 -0.00095 0.00000 0.00990 0.00829 1.68679 A9 1.27663 0.00166 0.00000 0.01204 0.01083 1.28746 A10 2.02366 -0.00014 0.00000 -0.01737 -0.01779 2.00587 A11 1.91641 -0.00492 0.00000 0.03187 0.03144 1.94784 A12 1.76129 0.00081 0.00000 0.00324 0.00406 1.76535 A13 1.76802 -0.00060 0.00000 -0.01678 -0.01644 1.75158 A14 1.67081 0.00175 0.00000 -0.03373 -0.03408 1.63673 A15 1.97671 -0.00265 0.00000 -0.01151 -0.01076 1.96594 A16 2.11461 -0.00757 0.00000 -0.03515 -0.03438 2.08022 A17 1.83246 0.00957 0.00000 0.04435 0.04410 1.87657 A18 1.95384 -0.00021 0.00000 0.00623 0.00406 1.95790 A19 1.85005 -0.00335 0.00000 -0.01737 -0.01774 1.83231 A20 1.49691 -0.00472 0.00000 0.00682 0.00975 1.50665 A21 1.66317 0.00789 0.00000 -0.01961 -0.01972 1.64345 A22 1.78490 0.00372 0.00000 0.01992 0.02078 1.80569 A23 1.67249 -0.00402 0.00000 0.01733 0.01706 1.68955 A24 1.79685 0.00246 0.00000 -0.00545 -0.00475 1.79211 A25 1.87187 -0.00518 0.00000 -0.02065 -0.02143 1.85044 A26 2.01412 -0.00096 0.00000 0.00077 0.00078 2.01490 A27 2.11106 0.00203 0.00000 -0.01115 -0.01155 2.09951 A28 2.13037 0.00025 0.00000 0.00971 0.01007 2.14044 A29 1.64744 -0.00047 0.00000 0.04275 0.04406 1.69149 A30 1.47522 -0.00233 0.00000 0.02529 0.02575 1.50096 A31 2.05876 -0.00184 0.00000 -0.00495 -0.00464 2.05412 A32 2.14023 0.00444 0.00000 0.05552 0.05576 2.19599 A33 2.03169 -0.00205 0.00000 -0.03802 -0.03946 1.99223 A34 1.92115 -0.00227 0.00000 -0.07071 -0.07162 1.84953 A35 1.75576 -0.00059 0.00000 0.02705 0.02638 1.78214 A36 2.25862 -0.00316 0.00000 -0.06107 -0.06253 2.19609 A37 1.81809 0.00488 0.00000 -0.05438 -0.05117 1.76693 A38 1.36737 -0.00108 0.00000 0.05140 0.05186 1.41923 A39 2.03677 -0.00042 0.00000 0.09935 0.09825 2.13501 A40 1.93385 0.00139 0.00000 -0.01656 -0.01618 1.91767 A41 1.93304 -0.00259 0.00000 -0.04398 -0.04345 1.88959 A42 0.65018 -0.00321 0.00000 -0.01596 -0.01439 0.63579 D1 3.01295 0.00555 0.00000 -0.06394 -0.06331 2.94964 D2 0.15993 0.00055 0.00000 -0.03342 -0.03341 0.12652 D3 -1.70512 -0.00027 0.00000 -0.03947 -0.03920 -1.74433 D4 -1.46499 0.00070 0.00000 -0.02454 -0.02419 -1.48918 D5 -0.42201 0.00483 0.00000 -0.07085 -0.07004 -0.49205 D6 3.00815 -0.00017 0.00000 -0.04033 -0.04014 2.96801 D7 1.14310 -0.00098 0.00000 -0.04638 -0.04593 1.09717 D8 1.38324 -0.00001 0.00000 -0.03145 -0.03092 1.35232 D9 -0.79447 0.00528 0.00000 0.00833 0.00768 -0.78680 D10 2.63569 0.00027 0.00000 0.03886 0.03758 2.67327 D11 0.77064 -0.00054 0.00000 0.03280 0.03179 0.80242 D12 1.01077 0.00043 0.00000 0.04774 0.04679 1.05757 D13 0.45051 -0.00560 0.00000 0.05206 0.05342 0.50393 D14 -1.94628 0.00811 0.00000 0.10219 0.10191 -1.84437 D15 2.46103 -0.00518 0.00000 0.05218 0.05311 2.51415 D16 -2.40289 -0.00436 0.00000 0.05678 0.05825 -2.34465 D17 1.48350 0.00935 0.00000 0.10692 0.10674 1.59024 D18 -0.39237 -0.00394 0.00000 0.05690 0.05795 -0.33443 D19 2.71229 0.00168 0.00000 -0.04734 -0.04697 2.66532 D20 0.40283 -0.00168 0.00000 -0.11248 -0.11342 0.28941 D21 1.38408 -0.00467 0.00000 0.00142 0.00076 1.38484 D22 -2.03050 0.00034 0.00000 -0.02762 -0.02767 -2.05817 D23 -0.04074 -0.00391 0.00000 -0.03743 -0.03806 -0.07880 D24 2.53403 0.00265 0.00000 0.02512 0.02468 2.55871 D25 -1.59443 0.00447 0.00000 0.02431 0.02419 -1.57024 D26 0.37207 0.00106 0.00000 0.03726 0.03718 0.40925 D27 2.52680 0.00288 0.00000 0.03645 0.03669 2.56349 D28 2.54230 0.00351 0.00000 0.02311 0.02241 2.56471 D29 -1.71367 0.00139 0.00000 -0.01710 -0.01748 -1.73115 D30 -0.34566 0.00108 0.00000 -0.05788 -0.05834 -0.40400 D31 1.69530 0.00146 0.00000 -0.09100 -0.09169 1.60361 D32 1.75109 0.00111 0.00000 -0.05772 -0.05796 1.69313 D33 -2.49114 0.00150 0.00000 -0.09084 -0.09131 -2.58245 D34 -1.74137 -0.00382 0.00000 -0.06059 -0.06196 -1.80334 D35 1.04517 -0.00251 0.00000 -0.02784 -0.02902 1.01615 D36 0.14489 -0.00139 0.00000 -0.02846 -0.02928 0.11561 D37 2.93143 -0.00007 0.00000 0.00429 0.00367 2.93510 D38 3.02451 0.00464 0.00000 -0.03149 -0.03246 2.99204 D39 -0.47214 0.00595 0.00000 0.00126 0.00048 -0.47165 D40 0.87166 -0.00219 0.00000 0.02401 0.02455 0.89621 D41 0.54837 -0.00259 0.00000 0.06982 0.06874 0.61711 D42 2.99466 0.00174 0.00000 0.02981 0.02826 3.02292 D43 -1.05487 -0.00100 0.00000 0.03875 0.03819 -1.01668 D44 -0.31092 -0.00502 0.00000 0.04908 0.04965 -0.26127 D45 -0.63422 -0.00542 0.00000 0.09489 0.09384 -0.54037 D46 1.81208 -0.00109 0.00000 0.05488 0.05336 1.86544 D47 -2.23746 -0.00383 0.00000 0.06382 0.06329 -2.17417 D48 2.48074 -0.00371 0.00000 0.08725 0.08736 2.56809 D49 2.15744 -0.00411 0.00000 0.13306 0.13155 2.28899 D50 -1.67945 0.00022 0.00000 0.09305 0.09107 -1.58838 D51 0.55420 -0.00252 0.00000 0.10199 0.10100 0.65520 D52 0.79964 0.00071 0.00000 -0.09107 -0.09551 0.70413 D53 -1.80620 -0.00010 0.00000 -0.04096 -0.04313 -1.84932 D54 2.24295 0.00071 0.00000 -0.06317 -0.06470 2.17825 Item Value Threshold Converged? Maximum Force 0.012283 0.000450 NO RMS Force 0.002510 0.000300 NO Maximum Displacement 0.187413 0.001800 NO RMS Displacement 0.042830 0.001200 NO Predicted change in Energy= 5.807590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271802 -0.248789 -0.053793 2 1 0 0.526125 -0.435174 0.977201 3 6 0 1.237496 -0.160341 -0.939128 4 1 0 1.044334 -0.149865 -1.986798 5 6 0 -1.121700 0.259923 -0.317124 6 1 0 -1.518213 0.829613 0.507604 7 1 0 -1.855957 -0.410082 -0.740391 8 1 0 2.253929 -0.385356 -0.667670 9 1 0 2.338481 2.251684 -1.205407 10 6 0 1.298252 2.036905 -1.030965 11 1 0 1.016060 1.945718 -0.011680 12 6 0 0.412721 2.177901 -2.008681 13 1 0 0.786995 2.404903 -2.995883 14 6 0 -1.001350 1.686145 -1.987865 15 1 0 -1.839595 2.350626 -1.879657 16 1 0 -1.182106 1.048250 -2.844678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078132 0.000000 3 C 1.313090 2.062498 0.000000 4 H 2.084010 3.022454 1.065379 0.000000 5 C 1.506645 2.207660 2.475746 2.765400 0.000000 6 H 2.163856 2.449393 3.266034 3.707838 1.077936 7 H 2.241605 2.936846 3.109875 3.167480 1.080368 8 H 2.079501 2.386083 1.075852 1.805180 3.454583 9 H 3.442346 3.907380 2.664758 2.837750 4.090112 10 C 2.689398 3.277207 2.200003 2.400011 3.086001 11 H 2.317662 2.624227 2.311857 2.879820 2.739565 12 C 3.119338 3.969447 2.700291 2.412034 2.982357 13 H 3.995422 4.890755 3.318685 2.758861 3.926806 14 C 3.017536 3.952821 3.085740 2.748774 2.199993 15 H 3.814280 4.638852 4.081426 3.818505 2.707013 16 H 3.403704 4.441324 3.308518 2.669920 2.648327 6 7 8 9 10 6 H 0.000000 7 H 1.791203 0.000000 8 H 4.133579 4.110604 0.000000 9 H 4.453177 4.989444 2.692636 0.000000 10 C 3.428882 4.002652 2.629192 1.076400 0.000000 11 H 2.817426 3.785406 2.719660 1.807595 1.061551 12 C 3.446459 3.667849 3.429087 2.087880 1.326640 13 H 4.479949 4.471754 3.918930 2.374108 2.063421 14 C 2.688524 2.584708 4.078097 3.476571 2.515325 15 H 2.848821 2.986587 5.070646 4.233288 3.265698 16 H 3.376177 2.647420 4.312879 4.065710 3.227874 11 12 13 14 15 11 H 0.000000 12 C 2.099033 0.000000 13 H 3.028001 1.079897 0.000000 14 C 2.835953 1.497283 2.175061 0.000000 15 H 3.436285 2.262612 2.854450 1.075127 0.000000 16 H 3.696385 2.125671 2.395982 1.083380 1.749212 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 1.567295 -0.129115 -0.062959 2 1 0 2.336049 -0.440750 -0.751630 3 6 0 0.941019 -1.041666 0.643608 4 1 0 0.300738 -0.786312 1.455930 5 6 0 1.030377 1.266488 -0.247325 6 1 0 1.085834 1.600592 -1.270675 7 1 0 1.320229 2.038936 0.450174 8 1 0 1.264769 -2.067508 0.626560 9 1 0 -1.158628 -2.175953 -0.542062 10 6 0 -0.861877 -1.143705 -0.613042 11 1 0 -0.165439 -0.921242 -1.382702 12 6 0 -1.549958 -0.204366 0.022694 13 1 0 -2.336642 -0.523546 0.690100 14 6 0 -1.119062 1.216090 0.218873 15 1 0 -1.565112 2.031963 -0.320840 16 1 0 -1.128562 1.461464 1.274057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5669938 3.4468918 2.3288400 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 225.6906850557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.546723455 A.U. after 15 cycles Convg = 0.4082D-08 -V/T = 2.0023 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 -0.028147336 0.005093961 0.009822105 2 1 -0.000733471 0.006481664 0.001125154 3 6 0.012707240 -0.063021763 -0.012395753 4 1 0.000982319 0.003861779 0.000198624 5 6 0.011454647 0.037160422 -0.057304381 6 1 -0.002551195 -0.001601990 0.000278765 7 1 0.003794393 0.000181609 -0.000349677 8 1 0.000345502 -0.000390986 0.000014177 9 1 -0.000537447 0.000653407 0.000032490 10 6 -0.001386494 0.058004385 0.001235964 11 1 0.000614280 0.002662432 0.000262060 12 6 -0.008067403 0.001189516 -0.008380440 13 1 0.001675263 -0.005858895 -0.000824372 14 6 0.007941988 -0.049103383 0.053935188 15 1 0.002666493 0.003988868 0.012682018 16 1 -0.000758778 0.000698975 -0.000331921 ------------------------------------------------------------------- Cartesian Forces: Max 0.063021763 RMS 0.020000093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031156400 RMS 0.006239087 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 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 --- -0.00922 0.00987 0.01139 0.01244 0.01549 Eigenvalues --- 0.01626 0.01652 0.01879 0.02115 0.02264 Eigenvalues --- 0.02408 0.02445 0.02649 0.02857 0.03695 Eigenvalues --- 0.04149 0.04791 0.05657 0.06172 0.06580 Eigenvalues --- 0.07323 0.08565 0.09220 0.10173 0.10404 Eigenvalues --- 0.12518 0.18878 0.22777 0.28391 0.29511 Eigenvalues --- 0.33615 0.35544 0.38953 0.39207 0.39885 Eigenvalues --- 0.40212 0.40290 0.40380 0.42147 0.49391 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D49 D45 D51 D47 D17 1 0.27532 0.27206 0.22917 0.22591 0.22335 D33 D32 D31 D48 D50 1 -0.21754 -0.20115 -0.20093 0.19342 0.19251 RFO step: Lambda0=4.685266051D-03 Lambda=-6.39856184D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.04504349 RMS(Int)= 0.00192901 Iteration 2 RMS(Cart)= 0.00176568 RMS(Int)= 0.00087631 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00087630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087630 Iteration 1 RMS(Cart)= 0.00003867 RMS(Int)= 0.00005212 Iteration 2 RMS(Cart)= 0.00002136 RMS(Int)= 0.00005821 Iteration 3 RMS(Cart)= 0.00001181 RMS(Int)= 0.00006583 Iteration 4 RMS(Cart)= 0.00000653 RMS(Int)= 0.00007092 Iteration 5 RMS(Cart)= 0.00000362 RMS(Int)= 0.00007394 Iteration 6 RMS(Cart)= 0.00000200 RMS(Int)= 0.00007567 Iteration 7 RMS(Cart)= 0.00000111 RMS(Int)= 0.00007664 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00007718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03737 -0.00022 0.00000 -0.00024 -0.00024 2.03713 R2 2.48138 0.01453 0.00000 0.08539 0.08540 2.56678 R3 2.84715 -0.00978 0.00000 -0.05409 -0.05329 2.79386 R4 7.20795 -0.00706 0.00000 -0.04594 -0.04674 7.16121 R5 2.01327 -0.00371 0.00000 0.00286 0.00269 2.01596 R6 2.03307 0.00041 0.00000 0.00237 0.00237 2.03543 R7 4.15740 0.02564 0.00000 0.00000 -0.00001 4.15740 R8 4.36878 0.01311 0.00000 -0.01796 -0.01785 4.35092 R9 4.53536 0.01284 0.00000 -0.05818 -0.05887 4.47649 R10 4.55808 0.00316 0.00000 0.08312 0.08366 4.64174 R11 2.03700 0.00031 0.00000 -0.00019 -0.00019 2.03681 R12 2.04160 0.00099 0.00000 -0.02851 -0.02787 2.01373 R13 4.15738 -0.03116 0.00000 0.00000 0.00001 4.15739 R14 5.11551 -0.01562 0.00000 -0.04994 -0.05031 5.06520 R15 4.88439 -0.01359 0.00000 0.10521 0.10477 4.98916 R16 2.03410 -0.00039 0.00000 -0.00014 -0.00014 2.03396 R17 2.00604 -0.00272 0.00000 -0.00530 -0.00488 2.00116 R18 2.50699 -0.00671 0.00000 0.01189 0.01245 2.51944 R19 2.04071 0.00010 0.00000 0.00105 0.00105 2.04176 R20 2.82945 -0.00616 0.00000 -0.04188 -0.04132 2.78814 R21 2.03170 0.01569 0.00000 0.04139 0.04208 2.07378 R22 2.04729 -0.00002 0.00000 -0.00118 -0.00118 2.04611 A1 2.07478 0.00097 0.00000 -0.01847 -0.01815 2.05664 A2 2.03050 0.00419 0.00000 0.00754 0.00801 2.03851 A3 2.35485 -0.00464 0.00000 0.00243 0.00210 2.35695 A4 2.14078 -0.00559 0.00000 -0.00211 -0.00400 2.13678 A5 1.60925 0.00287 0.00000 -0.00054 -0.00095 1.60830 A6 2.12981 -0.00233 0.00000 0.03561 0.03557 2.16538 A7 2.10669 0.00322 0.00000 -0.03130 -0.03098 2.07571 A8 1.68679 -0.00329 0.00000 0.00727 0.00755 1.69433 A9 1.28746 0.00057 0.00000 0.01656 0.01735 1.30480 A10 2.00587 0.00080 0.00000 -0.00331 -0.00348 2.00239 A11 1.94784 -0.00607 0.00000 -0.01614 -0.01723 1.93061 A12 1.76535 0.00214 0.00000 0.02560 0.02602 1.79137 A13 1.75158 0.00048 0.00000 -0.00562 -0.00542 1.74617 A14 1.63673 0.00399 0.00000 0.01173 0.01050 1.64723 A15 1.96594 -0.00272 0.00000 -0.02452 -0.02469 1.94125 A16 2.08022 -0.00656 0.00000 -0.04811 -0.04993 2.03029 A17 1.87657 0.00738 0.00000 0.01177 0.01191 1.88848 A18 1.95790 -0.00128 0.00000 -0.00408 -0.00772 1.95018 A19 1.83231 -0.00201 0.00000 0.02107 0.02037 1.85268 A20 1.50665 -0.00636 0.00000 0.00948 0.00909 1.51574 A21 1.64345 0.00886 0.00000 0.06417 0.06495 1.70840 A22 1.80569 0.00290 0.00000 0.03302 0.03372 1.83941 A23 1.68955 -0.00496 0.00000 0.04525 0.04463 1.73418 A24 1.79211 0.00256 0.00000 0.00118 0.00137 1.79348 A25 1.85044 -0.00601 0.00000 0.01143 0.01062 1.86106 A26 2.01490 -0.00196 0.00000 -0.00513 -0.00604 2.00885 A27 2.09951 0.00181 0.00000 -0.02496 -0.02595 2.07356 A28 2.14044 0.00189 0.00000 0.01270 0.01203 2.15247 A29 1.69149 -0.00011 0.00000 0.08995 0.08920 1.78069 A30 1.50096 -0.00502 0.00000 -0.01595 -0.01633 1.48463 A31 2.05412 -0.00122 0.00000 0.00704 0.00813 2.06225 A32 2.19599 -0.00020 0.00000 -0.02417 -0.02513 2.17085 A33 1.99223 0.00147 0.00000 0.02106 0.02098 2.01321 A34 1.84953 0.00790 0.00000 0.02923 0.02812 1.87765 A35 1.78214 -0.00246 0.00000 -0.05508 -0.05498 1.72716 A36 2.19609 0.00814 0.00000 0.02914 0.02660 2.22269 A37 1.76693 0.00384 0.00000 -0.03516 -0.03513 1.73180 A38 1.41923 -0.00363 0.00000 -0.02174 -0.02073 1.39850 A39 2.13501 -0.00911 0.00000 -0.04873 -0.05030 2.08471 A40 1.91767 -0.00055 0.00000 0.00933 0.01038 1.92805 A41 1.88959 0.00330 0.00000 0.10277 0.10236 1.99195 A42 0.63579 -0.00167 0.00000 0.03716 0.03655 0.67234 D1 2.94964 0.00743 0.00000 0.01852 0.01827 2.96791 D2 0.12652 0.00089 0.00000 0.01548 0.01505 0.14157 D3 -1.74433 -0.00050 0.00000 -0.01053 -0.01119 -1.75552 D4 -1.48918 0.00084 0.00000 0.00426 0.00390 -1.48529 D5 -0.49205 0.00645 0.00000 -0.03174 -0.03121 -0.52326 D6 2.96801 -0.00008 0.00000 -0.03479 -0.03443 2.93359 D7 1.09717 -0.00148 0.00000 -0.06079 -0.06067 1.03650 D8 1.35232 -0.00013 0.00000 -0.04600 -0.04558 1.30673 D9 -0.78680 0.00457 0.00000 0.00515 0.00480 -0.78200 D10 2.67327 -0.00196 0.00000 0.00210 0.00158 2.67485 D11 0.80242 -0.00336 0.00000 -0.02390 -0.02466 0.77776 D12 1.05757 -0.00201 0.00000 -0.00911 -0.00957 1.04799 D13 0.50393 -0.00557 0.00000 -0.00459 -0.00442 0.49951 D14 -1.84437 0.00720 0.00000 0.08588 0.08448 -1.75989 D15 2.51415 -0.00499 0.00000 0.01478 0.01380 2.52794 D16 -2.34465 -0.00415 0.00000 0.04861 0.04874 -2.29591 D17 1.59024 0.00862 0.00000 0.13908 0.13764 1.72788 D18 -0.33443 -0.00357 0.00000 0.06798 0.06696 -0.26747 D19 2.66532 0.00313 0.00000 -0.00855 -0.00791 2.65741 D20 0.28941 0.00223 0.00000 0.02257 0.02334 0.31275 D21 1.38484 -0.00682 0.00000 -0.03553 -0.03610 1.34874 D22 -2.05817 -0.00019 0.00000 -0.03796 -0.03807 -2.09625 D23 -0.07880 -0.00319 0.00000 -0.05814 -0.05849 -0.13730 D24 2.55871 0.00342 0.00000 0.03022 0.03040 2.58911 D25 -1.57024 0.00442 0.00000 0.02995 0.03159 -1.53864 D26 0.40925 0.00048 0.00000 0.05407 0.05354 0.46279 D27 2.56349 0.00148 0.00000 0.05381 0.05473 2.61822 D28 2.56471 0.00277 0.00000 0.03691 0.03610 2.60081 D29 -1.73115 0.00374 0.00000 0.05445 0.05407 -1.67708 D30 -0.40400 0.00018 0.00000 -0.07961 -0.08077 -0.48477 D31 1.60361 0.00148 0.00000 -0.08140 -0.08268 1.52093 D32 1.69313 -0.00038 0.00000 -0.09125 -0.09272 1.60040 D33 -2.58245 0.00092 0.00000 -0.09303 -0.09463 -2.67709 D34 -1.80334 -0.00240 0.00000 -0.09878 -0.09882 -1.90215 D35 1.01615 -0.00198 0.00000 -0.07949 -0.07914 0.93701 D36 0.11561 -0.00159 0.00000 -0.03731 -0.03805 0.07756 D37 2.93510 -0.00117 0.00000 -0.01802 -0.01837 2.91672 D38 2.99204 0.00615 0.00000 -0.11807 -0.11827 2.87378 D39 -0.47165 0.00658 0.00000 -0.09878 -0.09859 -0.57024 D40 0.89621 0.00009 0.00000 0.03566 0.03537 0.93158 D41 0.61711 -0.00250 0.00000 0.07125 0.07218 0.68929 D42 3.02292 0.00369 0.00000 -0.03951 -0.03881 2.98412 D43 -1.01668 -0.00068 0.00000 0.08065 0.08047 -0.93621 D44 -0.26127 -0.00228 0.00000 0.10986 0.10853 -0.15274 D45 -0.54037 -0.00487 0.00000 0.14545 0.14534 -0.39503 D46 1.86544 0.00131 0.00000 0.03469 0.03435 1.89979 D47 -2.17417 -0.00306 0.00000 0.15485 0.15363 -2.02053 D48 2.56809 -0.00229 0.00000 0.12666 0.12594 2.69403 D49 2.28899 -0.00488 0.00000 0.16226 0.16276 2.45175 D50 -1.58838 0.00130 0.00000 0.05149 0.05177 -1.53661 D51 0.65520 -0.00307 0.00000 0.17165 0.17105 0.82625 D52 0.70413 0.00389 0.00000 -0.04709 -0.04555 0.65858 D53 -1.84932 -0.00408 0.00000 0.01581 0.01397 -1.83535 D54 2.17825 0.00176 0.00000 -0.06403 -0.06671 2.11154 Item Value Threshold Converged? Maximum Force 0.019485 0.000450 NO RMS Force 0.002859 0.000300 NO Maximum Displacement 0.268591 0.001800 NO RMS Displacement 0.044772 0.001200 NO Predicted change in Energy=-6.857551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218059 -0.276342 -0.055128 2 1 0 0.470138 -0.469160 0.975099 3 6 0 1.235774 -0.176406 -0.949103 4 1 0 1.100775 -0.140440 -2.006716 5 6 0 -1.126965 0.277406 -0.319850 6 1 0 -1.480467 0.859867 0.515315 7 1 0 -1.863972 -0.413286 -0.659420 8 1 0 2.235080 -0.421443 -0.630510 9 1 0 2.319204 2.272545 -1.239203 10 6 0 1.289249 2.020417 -1.054529 11 1 0 1.026191 1.925545 -0.033153 12 6 0 0.396651 2.212699 -2.026019 13 1 0 0.755079 2.547035 -2.988893 14 6 0 -0.975198 1.669744 -2.016422 15 1 0 -1.823659 2.350144 -1.869965 16 1 0 -1.108666 0.963735 -2.826418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078003 0.000000 3 C 1.358280 2.091521 0.000000 4 H 2.146241 3.065450 1.066800 0.000000 5 C 1.478446 2.187462 2.486854 2.825410 0.000000 6 H 2.121643 2.404698 3.255204 3.744872 1.077833 7 H 2.172274 2.850060 3.122251 3.267931 1.065619 8 H 2.102496 2.386478 1.077105 1.805423 3.447933 9 H 3.509083 3.979839 2.693573 2.810007 4.086792 10 C 2.724216 3.314864 2.200001 2.368858 3.068539 11 H 2.345605 2.657137 2.302409 2.858113 2.726653 12 C 3.179879 4.025478 2.751671 2.456303 2.996294 13 H 4.106924 4.989174 3.436414 2.882135 3.977072 14 C 3.009615 3.951342 3.071781 2.754365 2.199998 15 H 3.789548 4.615665 4.073275 3.843699 2.680388 16 H 3.313312 4.358594 3.212574 2.602450 2.598897 6 7 8 9 10 6 H 0.000000 7 H 1.774260 0.000000 8 H 4.093893 4.099161 0.000000 9 H 4.417182 5.004877 2.763178 0.000000 10 C 3.388601 4.002727 2.652747 1.076327 0.000000 11 H 2.778456 3.770329 2.706769 1.801902 1.058967 12 C 3.436875 3.724756 3.502281 2.078190 1.333228 13 H 4.485943 4.587960 4.069919 2.362890 2.074712 14 C 2.705714 2.640149 4.074273 3.438099 2.485142 15 H 2.833420 3.017216 5.068659 4.191324 3.234787 16 H 3.363956 2.676295 4.233364 3.997816 3.163252 11 12 13 14 15 11 H 0.000000 12 C 2.109572 0.000000 13 H 3.032516 1.080453 0.000000 14 C 2.829196 1.475419 2.170070 0.000000 15 H 3.416988 2.230027 2.817917 1.097396 0.000000 16 H 3.644862 2.113416 2.450875 1.082754 1.829794 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 1.588613 -0.139027 -0.060422 2 1 0 2.349448 -0.468335 -0.749463 3 6 0 0.913235 -1.087277 0.639300 4 1 0 0.254167 -0.874989 1.450857 5 6 0 1.063162 1.229567 -0.251879 6 1 0 1.123176 1.529571 -1.285378 7 1 0 1.448869 1.979344 0.399740 8 1 0 1.244790 -2.110588 0.583958 9 1 0 -1.270505 -2.111238 -0.559915 10 6 0 -0.901215 -1.101240 -0.604718 11 1 0 -0.194994 -0.914778 -1.371461 12 6 0 -1.590564 -0.137478 0.006394 13 1 0 -2.457328 -0.419861 0.586358 14 6 0 -1.076469 1.222046 0.259899 15 1 0 -1.482284 2.067284 -0.310333 16 1 0 -0.995913 1.404047 1.324202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6377366 3.3782773 2.3146727 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 225.2524682965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.541110053 A.U. after 14 cycles Convg = 0.5062D-08 -V/T = 2.0025 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 0.030046908 0.009446790 -0.027031779 2 1 0.000479547 0.004208399 0.000608485 3 6 -0.020532943 -0.065848084 0.024549011 4 1 -0.002874378 0.002632742 0.002882085 5 6 0.009007232 0.043009558 -0.052483880 6 1 -0.004750324 0.001325983 -0.000728946 7 1 -0.008214271 -0.002621342 -0.008671463 8 1 0.000107526 -0.000578036 -0.000909389 9 1 0.000907997 0.000588005 0.001465002 10 6 -0.000947721 0.066954250 -0.005034418 11 1 -0.000686179 -0.001488104 0.000766250 12 6 0.009340190 -0.002490298 0.001129978 13 1 0.002050315 -0.008961827 -0.001950658 14 6 -0.016824457 -0.042199382 0.067350503 15 1 0.010245467 -0.011447697 0.001275195 16 1 -0.007354910 0.007469044 -0.003215977 ------------------------------------------------------------------- Cartesian Forces: Max 0.067350503 RMS 0.022193488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035825541 RMS 0.007128197 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 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 --- -0.00983 0.00882 0.01140 0.01265 0.01550 Eigenvalues --- 0.01567 0.01653 0.01874 0.02159 0.02242 Eigenvalues --- 0.02426 0.02578 0.02689 0.02908 0.03979 Eigenvalues --- 0.04241 0.04733 0.05627 0.06163 0.06577 Eigenvalues --- 0.07361 0.08549 0.09182 0.10087 0.10523 Eigenvalues --- 0.12401 0.19838 0.23029 0.28476 0.30136 Eigenvalues --- 0.33861 0.36619 0.38954 0.39205 0.39885 Eigenvalues --- 0.40226 0.40308 0.40373 0.42723 0.49935 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D49 D45 D17 D33 D32 1 0.28603 0.27544 0.22441 -0.21588 -0.21558 D16 D51 D47 D50 D48 1 0.20399 0.20360 0.19300 0.19243 0.18380 RFO step: Lambda0=3.680061687D-03 Lambda=-7.61053830D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.03771537 RMS(Int)= 0.00186019 Iteration 2 RMS(Cart)= 0.00124698 RMS(Int)= 0.00106163 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00106163 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106163 Iteration 1 RMS(Cart)= 0.00003868 RMS(Int)= 0.00005289 Iteration 2 RMS(Cart)= 0.00002135 RMS(Int)= 0.00005906 Iteration 3 RMS(Cart)= 0.00001180 RMS(Int)= 0.00006680 Iteration 4 RMS(Cart)= 0.00000654 RMS(Int)= 0.00007198 Iteration 5 RMS(Cart)= 0.00000362 RMS(Int)= 0.00007506 Iteration 6 RMS(Cart)= 0.00000201 RMS(Int)= 0.00007683 Iteration 7 RMS(Cart)= 0.00000112 RMS(Int)= 0.00007782 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00007837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03713 -0.00006 0.00000 0.00362 0.00362 2.04076 R2 2.56678 -0.03583 0.00000 -0.08140 -0.08168 2.48510 R3 2.79386 0.00965 0.00000 0.05436 0.05541 2.84927 R4 7.16121 -0.00332 0.00000 -0.08399 -0.08561 7.07560 R5 2.01596 -0.00424 0.00000 -0.01397 -0.01460 2.00136 R6 2.03543 -0.00004 0.00000 -0.00035 -0.00035 2.03509 R7 4.15740 0.02638 0.00000 0.00000 0.00001 4.15741 R8 4.35092 0.01190 0.00000 -0.06568 -0.06524 4.28569 R9 4.47649 0.01341 0.00000 -0.06119 -0.06134 4.41515 R10 4.64174 0.00220 0.00000 -0.01631 -0.01722 4.62452 R11 2.03681 0.00171 0.00000 0.00484 0.00484 2.04165 R12 2.01373 0.01512 0.00000 0.05988 0.06189 2.07562 R13 4.15739 -0.03503 0.00000 0.00000 -0.00001 4.15738 R14 5.06520 -0.01949 0.00000 -0.07957 -0.07863 4.98657 R15 4.98916 -0.01474 0.00000 0.07461 0.07484 5.06400 R16 2.03396 0.00076 0.00000 0.00218 0.00218 2.03615 R17 2.00116 -0.00120 0.00000 0.00328 0.00362 2.00477 R18 2.51944 -0.01120 0.00000 -0.01871 -0.01752 2.50192 R19 2.04176 -0.00035 0.00000 0.00002 0.00002 2.04178 R20 2.78814 0.00765 0.00000 0.02592 0.02615 2.81429 R21 2.07378 -0.00243 0.00000 -0.04814 -0.04735 2.02643 R22 2.04611 -0.00156 0.00000 -0.00399 -0.00399 2.04212 A1 2.05664 -0.00341 0.00000 -0.00724 -0.00694 2.04969 A2 2.03851 0.00090 0.00000 -0.04959 -0.04919 1.98932 A3 2.35695 -0.00317 0.00000 -0.01311 -0.01342 2.34353 A4 2.13678 0.00247 0.00000 0.04658 0.04560 2.18238 A5 1.60830 0.00748 0.00000 0.01340 0.01361 1.62191 A6 2.16538 -0.00264 0.00000 -0.01063 -0.01079 2.15459 A7 2.07571 0.00300 0.00000 0.00640 0.00624 2.08195 A8 1.69433 -0.00126 0.00000 0.03144 0.03161 1.72594 A9 1.30480 0.00189 0.00000 0.03553 0.03629 1.34109 A10 2.00239 0.00098 0.00000 0.00165 0.00176 2.00414 A11 1.93061 -0.00611 0.00000 -0.01964 -0.01990 1.91071 A12 1.79137 0.00096 0.00000 0.00349 0.00359 1.79496 A13 1.74617 0.00020 0.00000 -0.00656 -0.00667 1.73950 A14 1.64723 0.00338 0.00000 0.01852 0.01893 1.66616 A15 1.94125 0.00013 0.00000 0.00446 0.00085 1.94211 A16 2.03029 0.00018 0.00000 0.09329 0.09351 2.12381 A17 1.88848 0.00419 0.00000 -0.04952 -0.04909 1.83938 A18 1.95018 -0.00529 0.00000 -0.04020 -0.03921 1.91097 A19 1.85268 -0.00406 0.00000 -0.04568 -0.04700 1.80568 A20 1.51574 -0.00380 0.00000 -0.01953 -0.01918 1.49657 A21 1.70840 0.00215 0.00000 -0.04110 -0.03941 1.66899 A22 1.83941 0.00244 0.00000 0.01369 0.01338 1.85279 A23 1.73418 -0.00509 0.00000 0.01173 0.01106 1.74524 A24 1.79348 0.00297 0.00000 0.00742 0.00733 1.80081 A25 1.86106 -0.00801 0.00000 -0.02854 -0.02862 1.83244 A26 2.00885 -0.00138 0.00000 -0.00517 -0.00539 2.00346 A27 2.07356 0.00338 0.00000 0.00949 0.00938 2.08293 A28 2.15247 0.00078 0.00000 -0.00215 -0.00175 2.15071 A29 1.78069 -0.00031 0.00000 0.05882 0.05849 1.83917 A30 1.48463 -0.00381 0.00000 -0.02105 -0.02098 1.46365 A31 2.06225 -0.00244 0.00000 0.01036 0.01066 2.07291 A32 2.17085 0.00430 0.00000 0.00450 0.00317 2.17403 A33 2.01321 -0.00170 0.00000 -0.01189 -0.01101 2.00220 A34 1.87765 -0.00090 0.00000 0.02324 0.02340 1.90104 A35 1.72716 -0.00078 0.00000 -0.00662 -0.00732 1.71984 A36 2.22269 0.00368 0.00000 0.05787 0.05451 2.27721 A37 1.73180 0.00431 0.00000 -0.09173 -0.09015 1.64165 A38 1.39850 -0.00325 0.00000 0.01972 0.02115 1.41965 A39 2.08471 -0.00284 0.00000 0.02418 0.02423 2.10894 A40 1.92805 0.00290 0.00000 0.00824 0.00726 1.93531 A41 1.99195 -0.00562 0.00000 -0.02375 -0.02303 1.96892 A42 0.67234 -0.00871 0.00000 -0.00310 -0.00257 0.66976 D1 2.96791 0.00615 0.00000 0.03066 0.03008 2.99798 D2 0.14157 0.00074 0.00000 0.04016 0.04019 0.18176 D3 -1.75552 -0.00056 0.00000 0.01431 0.01351 -1.74201 D4 -1.48529 0.00021 0.00000 0.03024 0.02965 -1.45564 D5 -0.52326 0.00614 0.00000 -0.01343 -0.01427 -0.53753 D6 2.93359 0.00072 0.00000 -0.00393 -0.00416 2.92943 D7 1.03650 -0.00058 0.00000 -0.02978 -0.03083 1.00567 D8 1.30673 0.00020 0.00000 -0.01385 -0.01470 1.29204 D9 -0.78200 0.00622 0.00000 0.01946 0.01889 -0.76310 D10 2.67485 0.00081 0.00000 0.02895 0.02901 2.70386 D11 0.77776 -0.00049 0.00000 0.00311 0.00233 0.78009 D12 1.04799 0.00028 0.00000 0.01904 0.01847 1.06646 D13 0.49951 -0.00182 0.00000 0.08689 0.08698 0.58648 D14 -1.75989 0.00551 0.00000 0.05557 0.05328 -1.70662 D15 2.52794 -0.00416 0.00000 0.00468 0.00426 2.53220 D16 -2.29591 -0.00099 0.00000 0.12285 0.12283 -2.17307 D17 1.72788 0.00634 0.00000 0.09154 0.08914 1.81701 D18 -0.26747 -0.00333 0.00000 0.04065 0.04012 -0.22735 D19 2.65741 0.00176 0.00000 -0.04237 -0.04159 2.61581 D20 0.31275 0.00025 0.00000 -0.03543 -0.03516 0.27759 D21 1.34874 -0.00402 0.00000 0.00532 0.00583 1.35457 D22 -2.09625 0.00155 0.00000 -0.00293 -0.00302 -2.09926 D23 -0.13730 -0.00159 0.00000 -0.02296 -0.02306 -0.16036 D24 2.58911 0.00223 0.00000 0.02387 0.02425 2.61336 D25 -1.53864 0.00465 0.00000 0.04470 0.04504 -1.49360 D26 0.46279 -0.00081 0.00000 0.00534 0.00518 0.46797 D27 2.61822 0.00162 0.00000 0.02617 0.02597 2.64419 D28 2.60081 0.00227 0.00000 0.02517 0.02533 2.62614 D29 -1.67708 -0.00021 0.00000 0.00912 0.00955 -1.66753 D30 -0.48477 -0.00064 0.00000 -0.04263 -0.04058 -0.52536 D31 1.52093 0.00193 0.00000 -0.02893 -0.02816 1.49277 D32 1.60040 -0.00051 0.00000 -0.08780 -0.08504 1.51536 D33 -2.67709 0.00206 0.00000 -0.07411 -0.07261 -2.74970 D34 -1.90215 -0.00257 0.00000 -0.06903 -0.06839 -1.97055 D35 0.93701 -0.00230 0.00000 -0.05907 -0.05857 0.87844 D36 0.07756 -0.00161 0.00000 -0.04056 -0.04031 0.03724 D37 2.91672 -0.00134 0.00000 -0.03060 -0.03049 2.88623 D38 2.87378 0.00776 0.00000 -0.03394 -0.03341 2.84037 D39 -0.57024 0.00803 0.00000 -0.02398 -0.02359 -0.59383 D40 0.93158 -0.00313 0.00000 0.01231 0.01181 0.94339 D41 0.68929 -0.00358 0.00000 0.06162 0.06462 0.75392 D42 2.98412 0.00557 0.00000 0.00639 0.00646 2.99058 D43 -0.93621 -0.00308 0.00000 0.00498 0.00534 -0.93087 D44 -0.15274 -0.00537 0.00000 0.05446 0.05398 -0.09877 D45 -0.39503 -0.00582 0.00000 0.10378 0.10680 -0.28824 D46 1.89979 0.00333 0.00000 0.04854 0.04863 1.94842 D47 -2.02053 -0.00533 0.00000 0.04713 0.04751 -1.97302 D48 2.69403 -0.00525 0.00000 0.06755 0.06672 2.76076 D49 2.45175 -0.00571 0.00000 0.11686 0.11954 2.57129 D50 -1.53661 0.00344 0.00000 0.06163 0.06137 -1.47524 D51 0.82625 -0.00521 0.00000 0.06022 0.06026 0.88650 D52 0.65858 0.00636 0.00000 -0.03648 -0.04064 0.61794 D53 -1.83535 -0.00136 0.00000 -0.04422 -0.04517 -1.88052 D54 2.11154 0.00402 0.00000 -0.05700 -0.05710 2.05444 Item Value Threshold Converged? Maximum Force 0.030258 0.000450 NO RMS Force 0.003831 0.000300 NO Maximum Displacement 0.241475 0.001800 NO RMS Displacement 0.037679 0.001200 NO Predicted change in Energy=-1.794332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233413 -0.292895 -0.097803 2 1 0 0.471525 -0.478883 0.938991 3 6 0 1.237882 -0.170128 -0.937651 4 1 0 1.116751 -0.112870 -1.988214 5 6 0 -1.152236 0.258902 -0.318847 6 1 0 -1.454047 0.899137 0.497404 7 1 0 -1.991755 -0.388183 -0.606781 8 1 0 2.232243 -0.422661 -0.610191 9 1 0 2.337526 2.281889 -1.251709 10 6 0 1.307817 2.025050 -1.065426 11 1 0 1.057457 1.905358 -0.041482 12 6 0 0.406549 2.228861 -2.013605 13 1 0 0.733806 2.617178 -2.967292 14 6 0 -0.964198 1.646678 -2.015516 15 1 0 -1.826644 2.270916 -1.887329 16 1 0 -1.078817 0.933710 -2.819462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079921 0.000000 3 C 1.315056 2.050467 0.000000 4 H 2.094361 3.019737 1.059072 0.000000 5 C 1.507768 2.182449 2.505923 2.841356 0.000000 6 H 2.150054 2.408686 3.232521 3.716377 1.080396 7 H 2.284625 2.909533 3.253855 3.412765 1.098370 8 H 2.067536 2.345902 1.076921 1.799789 3.464695 9 H 3.519702 3.987855 2.705594 2.787041 4.140187 10 C 2.731942 3.314627 2.200005 2.336396 3.119058 11 H 2.348305 2.643719 2.267887 2.804732 2.769565 12 C 3.171676 4.006735 2.757524 2.447189 3.030306 13 H 4.117388 4.991336 3.484625 2.925474 4.016576 14 C 2.978899 3.912598 3.051514 2.725271 2.199993 15 H 3.744244 4.564106 4.031365 3.788956 2.638780 16 H 3.260971 4.304062 3.182258 2.570374 2.591106 6 7 8 9 10 6 H 0.000000 7 H 1.779199 0.000000 8 H 4.069724 4.224140 0.000000 9 H 4.398570 5.127171 2.781586 0.000000 10 C 3.367196 4.113541 2.655766 1.077482 0.000000 11 H 2.758719 3.857147 2.668937 1.801389 1.060880 12 C 3.396343 3.818368 3.511880 2.076528 1.323959 13 H 4.443251 4.693920 4.128179 2.372248 2.072969 14 C 2.667122 2.679751 4.058860 3.447938 2.491564 15 H 2.776249 2.955989 5.035971 4.212415 3.249742 16 H 3.338202 2.734376 4.205204 3.993349 3.156531 11 12 13 14 15 11 H 0.000000 12 C 2.101810 0.000000 13 H 3.028498 1.080465 0.000000 14 C 2.837396 1.489257 2.175078 0.000000 15 H 3.443664 2.237156 2.800379 1.072342 0.000000 16 H 3.636610 2.129115 2.478209 1.080643 1.793387 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 1.564503 -0.229473 -0.033938 2 1 0 2.300578 -0.588558 -0.737843 3 6 0 0.863003 -1.128636 0.620874 4 1 0 0.209265 -0.890819 1.419437 5 6 0 1.140250 1.198644 -0.266005 6 1 0 1.142836 1.442242 -1.318578 7 1 0 1.576945 2.030039 0.303641 8 1 0 1.152529 -2.164489 0.566642 9 1 0 -1.400434 -2.059415 -0.532704 10 6 0 -0.975278 -1.070814 -0.586356 11 1 0 -0.247774 -0.940173 -1.347366 12 6 0 -1.602592 -0.062168 -0.001565 13 1 0 -2.511567 -0.262943 0.546942 14 6 0 -0.992172 1.268717 0.270500 15 1 0 -1.323698 2.143094 -0.254356 16 1 0 -0.884966 1.433408 1.333126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6041134 3.3925447 2.2986432 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 225.2601421996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.538523907 A.U. after 14 cycles Convg = 0.4449D-08 -V/T = 2.0022 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 -0.020184194 0.006010926 0.014954139 2 1 -0.000245760 0.000997379 0.000407500 3 6 0.007793714 -0.068625805 -0.006035071 4 1 -0.001445553 0.002698856 -0.003842839 5 6 0.006365602 0.041185234 -0.064252389 6 1 -0.000328780 -0.000631593 0.000597296 7 1 0.015797510 0.004904891 -0.002518158 8 1 0.000538400 0.001533908 -0.000770241 9 1 -0.000247494 0.001627444 0.001074376 10 6 0.004308944 0.069164375 0.004238308 11 1 0.000045795 -0.002400738 -0.000831354 12 6 -0.002731508 -0.002598831 -0.006266460 13 1 0.002616582 -0.008995415 -0.002249347 14 6 -0.007139507 -0.053774389 0.067828306 15 1 -0.000936735 0.003082213 0.002410504 16 1 -0.004207014 0.005821544 -0.004744571 ------------------------------------------------------------------- Cartesian Forces: Max 0.069164375 RMS 0.022480943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034380902 RMS 0.006582335 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 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 --- -0.00932 0.00974 0.01162 0.01259 0.01500 Eigenvalues --- 0.01655 0.01700 0.01875 0.02225 0.02260 Eigenvalues --- 0.02442 0.02520 0.02692 0.02945 0.03917 Eigenvalues --- 0.04224 0.04828 0.05498 0.06197 0.06646 Eigenvalues --- 0.07978 0.08579 0.09309 0.10005 0.10443 Eigenvalues --- 0.12350 0.19577 0.23499 0.28500 0.31433 Eigenvalues --- 0.34137 0.37468 0.38952 0.39226 0.39885 Eigenvalues --- 0.40227 0.40338 0.40372 0.43394 0.51030 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D49 D45 D32 D48 D16 1 0.29418 0.29287 -0.22429 0.20494 0.20368 D44 D30 D41 D50 R8 1 0.20363 -0.19753 0.18974 0.18553 -0.18461 RFO step: Lambda0=4.685948531D-03 Lambda=-4.98071640D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.03906957 RMS(Int)= 0.00133334 Iteration 2 RMS(Cart)= 0.00113652 RMS(Int)= 0.00058736 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00058736 Iteration 1 RMS(Cart)= 0.00004493 RMS(Int)= 0.00005621 Iteration 2 RMS(Cart)= 0.00002370 RMS(Int)= 0.00006281 Iteration 3 RMS(Cart)= 0.00001256 RMS(Int)= 0.00007075 Iteration 4 RMS(Cart)= 0.00000669 RMS(Int)= 0.00007588 Iteration 5 RMS(Cart)= 0.00000357 RMS(Int)= 0.00007883 Iteration 6 RMS(Cart)= 0.00000192 RMS(Int)= 0.00008047 Iteration 7 RMS(Cart)= 0.00000103 RMS(Int)= 0.00008137 Iteration 8 RMS(Cart)= 0.00000056 RMS(Int)= 0.00008185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04076 0.00017 0.00000 0.00049 0.00049 2.04125 R2 2.48510 0.00918 0.00000 0.03748 0.03815 2.52325 R3 2.84927 -0.00865 0.00000 -0.01672 -0.01519 2.83407 R4 7.07560 -0.00006 0.00000 0.02788 0.02625 7.10184 R5 2.00136 0.00010 0.00000 0.01067 0.01146 2.01282 R6 2.03509 -0.00010 0.00000 -0.00060 -0.00060 2.03449 R7 4.15741 0.02707 0.00000 0.00000 0.00000 4.15741 R8 4.28569 0.01203 0.00000 -0.11362 -0.11354 4.17214 R9 4.41515 0.01627 0.00000 -0.10023 -0.10050 4.31465 R10 4.62452 0.00217 0.00000 -0.09730 -0.09731 4.52721 R11 2.04165 0.00017 0.00000 -0.00025 -0.00025 2.04140 R12 2.07562 -0.00324 0.00000 -0.03993 -0.03960 2.03602 R13 4.15738 -0.03438 0.00000 0.00000 0.00000 4.15738 R14 4.98657 -0.01649 0.00000 -0.00822 -0.00626 4.98031 R15 5.06400 -0.02102 0.00000 -0.04971 -0.04939 5.01461 R16 2.03615 -0.00003 0.00000 0.00019 0.00019 2.03633 R17 2.00477 -0.00245 0.00000 -0.00512 -0.00504 1.99973 R18 2.50192 -0.00405 0.00000 0.01683 0.01651 2.51843 R19 2.04178 -0.00045 0.00000 -0.00038 -0.00038 2.04140 R20 2.81429 0.00130 0.00000 -0.00051 -0.00079 2.81350 R21 2.02643 0.01147 0.00000 0.01670 0.01692 2.04335 R22 2.04212 0.00014 0.00000 0.00116 0.00116 2.04328 A1 2.04969 0.00090 0.00000 0.00502 0.00480 2.05450 A2 1.98932 0.00601 0.00000 0.01717 0.01839 2.00771 A3 2.34353 -0.00265 0.00000 0.05968 0.05930 2.40283 A4 2.18238 -0.00725 0.00000 -0.02455 -0.02562 2.15676 A5 1.62191 0.00312 0.00000 -0.02554 -0.02564 1.59627 A6 2.15459 -0.00271 0.00000 -0.00853 -0.00904 2.14555 A7 2.08195 0.00388 0.00000 0.01073 0.01063 2.09257 A8 1.72594 -0.00305 0.00000 0.01408 0.01368 1.73962 A9 1.34109 0.00079 0.00000 0.00880 0.00916 1.35025 A10 2.00414 0.00072 0.00000 0.00441 0.00468 2.00882 A11 1.91071 -0.00617 0.00000 -0.05029 -0.05037 1.86033 A12 1.79496 0.00065 0.00000 0.01667 0.01633 1.81129 A13 1.73950 -0.00015 0.00000 0.02240 0.02200 1.76149 A14 1.66616 0.00358 0.00000 0.06027 0.06040 1.72656 A15 1.94211 -0.00322 0.00000 0.00138 0.00242 1.94452 A16 2.12381 -0.01311 0.00000 -0.04624 -0.04609 2.07772 A17 1.83938 0.01153 0.00000 0.01035 0.00951 1.84889 A18 1.91097 0.00278 0.00000 0.06173 0.06161 1.97258 A19 1.80568 -0.00239 0.00000 -0.01328 -0.01404 1.79164 A20 1.49657 -0.00534 0.00000 0.00701 0.00822 1.50478 A21 1.66899 0.00816 0.00000 -0.02922 -0.02978 1.63921 A22 1.85279 0.00343 0.00000 0.03774 0.03759 1.89038 A23 1.74524 -0.00660 0.00000 0.00571 0.00551 1.75075 A24 1.80081 0.00353 0.00000 0.04573 0.04595 1.84676 A25 1.83244 -0.00732 0.00000 -0.04937 -0.04921 1.78324 A26 2.00346 -0.00126 0.00000 -0.00271 -0.00223 2.00123 A27 2.08293 0.00291 0.00000 -0.00247 -0.00274 2.08020 A28 2.15071 0.00128 0.00000 0.00986 0.00955 2.16026 A29 1.83917 -0.00117 0.00000 0.05149 0.05186 1.89103 A30 1.46365 -0.00408 0.00000 -0.03941 -0.03947 1.42418 A31 2.07291 -0.00266 0.00000 0.00448 0.00475 2.07766 A32 2.17403 0.00292 0.00000 -0.00236 -0.00348 2.17055 A33 2.00220 -0.00013 0.00000 -0.00354 -0.00275 1.99945 A34 1.90104 0.00298 0.00000 -0.00514 -0.00656 1.89448 A35 1.71984 0.00048 0.00000 0.08516 0.08494 1.80478 A36 2.27721 0.00246 0.00000 -0.00065 -0.00228 2.27493 A37 1.64165 0.00707 0.00000 -0.02218 -0.02137 1.62028 A38 1.41965 -0.00157 0.00000 0.08067 0.08084 1.50049 A39 2.10894 -0.00596 0.00000 0.00621 0.00615 2.11510 A40 1.93531 0.00096 0.00000 0.01003 0.00914 1.94445 A41 1.96892 -0.00133 0.00000 -0.06538 -0.06579 1.90313 A42 0.66976 -0.00345 0.00000 -0.00473 -0.00408 0.66568 D1 2.99798 0.00656 0.00000 0.02513 0.02483 3.02281 D2 0.18176 -0.00068 0.00000 -0.00043 -0.00039 0.18136 D3 -1.74201 -0.00092 0.00000 -0.03377 -0.03365 -1.77566 D4 -1.45564 -0.00018 0.00000 -0.02919 -0.02911 -1.48475 D5 -0.53753 0.00698 0.00000 0.02219 0.02205 -0.51548 D6 2.92943 -0.00026 0.00000 -0.00337 -0.00317 2.92626 D7 1.00567 -0.00050 0.00000 -0.03670 -0.03643 0.96924 D8 1.29204 0.00024 0.00000 -0.03213 -0.03189 1.26015 D9 -0.76310 0.00663 0.00000 0.08759 0.08717 -0.67593 D10 2.70386 -0.00061 0.00000 0.06203 0.06195 2.76580 D11 0.78009 -0.00085 0.00000 0.02870 0.02869 0.80878 D12 1.06646 -0.00011 0.00000 0.03327 0.03323 1.09969 D13 0.58648 -0.00480 0.00000 0.07772 0.07763 0.66411 D14 -1.70662 0.00849 0.00000 0.02744 0.02697 -1.67965 D15 2.53220 -0.00295 0.00000 0.06835 0.06739 2.59959 D16 -2.17307 -0.00432 0.00000 0.08258 0.08270 -2.09037 D17 1.81701 0.00897 0.00000 0.03230 0.03204 1.84905 D18 -0.22735 -0.00247 0.00000 0.07321 0.07246 -0.15489 D19 2.61581 0.00313 0.00000 -0.02926 -0.02778 2.58803 D20 0.27759 -0.00013 0.00000 -0.06243 -0.06248 0.21510 D21 1.35457 -0.00668 0.00000 -0.02290 -0.02285 1.33172 D22 -2.09926 0.00084 0.00000 0.00285 0.00243 -2.09683 D23 -0.16036 -0.00284 0.00000 0.00117 0.00037 -0.15999 D24 2.61336 0.00284 0.00000 -0.01642 -0.01662 2.59674 D25 -1.49360 0.00439 0.00000 -0.00083 -0.00050 -1.49410 D26 0.46797 -0.00043 0.00000 -0.03882 -0.03930 0.42867 D27 2.64419 0.00113 0.00000 -0.02322 -0.02318 2.62101 D28 2.62614 0.00272 0.00000 -0.00980 -0.00931 2.61683 D29 -1.66753 0.00155 0.00000 -0.02321 -0.02339 -1.69092 D30 -0.52536 -0.00076 0.00000 -0.09393 -0.09496 -0.62031 D31 1.49277 0.00150 0.00000 -0.04601 -0.04646 1.44631 D32 1.51536 -0.00067 0.00000 -0.09388 -0.09450 1.42086 D33 -2.74970 0.00159 0.00000 -0.04596 -0.04601 -2.79571 D34 -1.97055 -0.00215 0.00000 -0.05580 -0.05574 -2.02628 D35 0.87844 -0.00167 0.00000 -0.06226 -0.06222 0.81622 D36 0.03724 -0.00122 0.00000 -0.00632 -0.00640 0.03084 D37 2.88623 -0.00074 0.00000 -0.01277 -0.01289 2.87334 D38 2.84037 0.00900 0.00000 0.00974 0.00987 2.85023 D39 -0.59383 0.00948 0.00000 0.00328 0.00338 -0.59045 D40 0.94339 0.00049 0.00000 0.05029 0.04918 0.99257 D41 0.75392 -0.00219 0.00000 0.06993 0.06965 0.82356 D42 2.99058 0.00579 0.00000 0.03558 0.03481 3.02539 D43 -0.93087 -0.00204 0.00000 -0.05175 -0.05257 -0.98344 D44 -0.09877 -0.00268 0.00000 0.09434 0.09396 -0.00481 D45 -0.28824 -0.00536 0.00000 0.11398 0.11442 -0.17381 D46 1.94842 0.00262 0.00000 0.07962 0.07959 2.02802 D47 -1.97302 -0.00521 0.00000 -0.00770 -0.00779 -1.98081 D48 2.76076 -0.00263 0.00000 0.08932 0.08887 2.84963 D49 2.57129 -0.00530 0.00000 0.10895 0.10934 2.68062 D50 -1.47524 0.00267 0.00000 0.07460 0.07451 -1.40073 D51 0.88650 -0.00516 0.00000 -0.01273 -0.01288 0.87362 D52 0.61794 0.00193 0.00000 -0.06417 -0.06526 0.55269 D53 -1.88052 -0.00396 0.00000 -0.04471 -0.04455 -1.92506 D54 2.05444 0.00314 0.00000 0.01318 0.01171 2.06614 Item Value Threshold Converged? Maximum Force 0.014940 0.000450 NO RMS Force 0.002629 0.000300 NO Maximum Displacement 0.143391 0.001800 NO RMS Displacement 0.039104 0.001200 NO Predicted change in Energy= 2.039768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215253 -0.311163 -0.072566 2 1 0 0.456719 -0.536988 0.955778 3 6 0 1.227549 -0.173908 -0.932392 4 1 0 1.084450 -0.056285 -1.981299 5 6 0 -1.143479 0.285631 -0.289053 6 1 0 -1.401952 0.975017 0.501460 7 1 0 -1.959641 -0.359614 -0.568986 8 1 0 2.224811 -0.450599 -0.635763 9 1 0 2.331022 2.311988 -1.238113 10 6 0 1.308852 2.020866 -1.060351 11 1 0 1.071008 1.841600 -0.044915 12 6 0 0.397010 2.238513 -2.007584 13 1 0 0.708619 2.676135 -2.944791 14 6 0 -0.951063 1.607271 -2.037256 15 1 0 -1.849973 2.202454 -1.954090 16 1 0 -1.051912 0.931142 -2.874992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080182 0.000000 3 C 1.335247 2.071519 0.000000 4 H 2.112754 3.041635 1.065138 0.000000 5 C 1.499728 2.187908 2.499368 2.818559 0.000000 6 H 2.144555 2.438693 3.207840 3.661949 1.080264 7 H 2.231355 2.862720 3.213212 3.369440 1.077415 8 H 2.091640 2.380465 1.076604 1.807311 3.465201 9 H 3.565936 4.054976 2.736932 2.777586 4.132674 10 C 2.758630 3.366530 2.200004 2.283213 3.101592 11 H 2.316780 2.652625 2.207803 2.711408 2.717461 12 C 3.205960 4.060602 2.768684 2.395697 3.023277 13 H 4.173373 5.059847 3.527292 2.921590 4.024640 14 C 2.983402 3.941821 3.023190 2.629423 2.199993 15 H 3.758133 4.614402 4.020213 3.703172 2.635468 16 H 3.317020 4.371061 3.192300 2.517487 2.666861 6 7 8 9 10 6 H 0.000000 7 H 1.799475 0.000000 8 H 4.059441 4.185973 0.000000 9 H 4.329977 5.098527 2.829486 0.000000 10 C 3.298714 4.073226 2.669718 1.077581 0.000000 11 H 2.676756 3.782172 2.633351 1.797950 1.058214 12 C 3.335864 3.791257 3.529033 2.082759 1.332696 13 H 4.384628 4.688266 4.172160 2.382760 2.083453 14 C 2.654831 2.653617 4.035491 3.450701 2.496522 15 H 2.781556 2.914572 5.037910 4.243269 3.287844 16 H 3.394831 2.794223 4.202412 4.003792 3.170746 11 12 13 14 15 11 H 0.000000 12 C 2.112791 0.000000 13 H 3.039253 1.080264 0.000000 14 C 2.848351 1.488841 2.172703 0.000000 15 H 3.508175 2.247909 2.784287 1.081295 0.000000 16 H 3.653089 2.135648 2.479787 1.081259 1.761021 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 1.592638 -0.199017 -0.023842 2 1 0 2.366012 -0.559000 -0.686486 3 6 0 0.869903 -1.106156 0.637699 4 1 0 0.160604 -0.845847 1.388468 5 6 0 1.119834 1.197241 -0.299709 6 1 0 1.072021 1.395056 -1.360630 7 1 0 1.542710 2.013336 0.262420 8 1 0 1.171527 -2.139635 0.633139 9 1 0 -1.393573 -2.072990 -0.559259 10 6 0 -0.957205 -1.088124 -0.587605 11 1 0 -0.182344 -0.968777 -1.298354 12 6 0 -1.610777 -0.071315 -0.026338 13 1 0 -2.550895 -0.262411 0.470282 14 6 0 -0.997505 1.246597 0.295615 15 1 0 -1.333454 2.153566 -0.187854 16 1 0 -0.953932 1.411347 1.363360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6369190 3.3564327 2.3015524 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 225.0681972472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.536114330 A.U. after 14 cycles Convg = 0.2917D-08 -V/T = 2.0024 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 0.007859454 0.008917765 -0.003513713 2 1 -0.000404199 0.000564332 -0.000091788 3 6 -0.012260539 -0.072382020 0.004014307 4 1 -0.000593347 -0.001134215 0.002676571 5 6 0.015349232 0.043238221 -0.069925278 6 1 -0.003985932 -0.002277303 -0.000178914 7 1 0.000865601 0.000280164 -0.001573515 8 1 0.000077338 0.000831051 0.000099695 9 1 -0.000367683 0.001944536 0.000723456 10 6 -0.002200173 0.073181301 -0.003559201 11 1 -0.000552161 0.000378226 -0.000769115 12 6 0.004770282 -0.003740659 0.001065415 13 1 0.003696511 -0.007891286 -0.001963905 14 6 -0.017919406 -0.045145288 0.069361080 15 1 0.005325545 0.003423627 0.004816093 16 1 0.000339478 -0.000188451 -0.001181188 ------------------------------------------------------------------- Cartesian Forces: Max 0.073181301 RMS 0.022967134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038879319 RMS 0.006999028 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 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 --- -0.00486 0.00999 0.01129 0.01257 0.01500 Eigenvalues --- 0.01653 0.01724 0.01926 0.02249 0.02353 Eigenvalues --- 0.02448 0.02483 0.02721 0.02910 0.04042 Eigenvalues --- 0.04219 0.04820 0.05490 0.06171 0.06699 Eigenvalues --- 0.08226 0.08598 0.09387 0.09956 0.10272 Eigenvalues --- 0.12287 0.19487 0.23432 0.28362 0.31246 Eigenvalues --- 0.34295 0.37673 0.38947 0.39191 0.39897 Eigenvalues --- 0.40225 0.40348 0.40373 0.43379 0.51603 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D45 D49 D33 D32 D31 1 0.27436 0.24677 -0.23113 -0.21192 -0.20572 D41 D17 D16 D14 D30 1 0.20381 0.20370 0.19480 0.19389 -0.18651 RFO step: Lambda0=5.847726443D-03 Lambda=-3.62615240D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.04708188 RMS(Int)= 0.00179389 Iteration 2 RMS(Cart)= 0.00150274 RMS(Int)= 0.00069060 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00069060 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069060 Iteration 1 RMS(Cart)= 0.00001959 RMS(Int)= 0.00002663 Iteration 2 RMS(Cart)= 0.00001081 RMS(Int)= 0.00002974 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00003363 Iteration 4 RMS(Cart)= 0.00000330 RMS(Int)= 0.00003623 Iteration 5 RMS(Cart)= 0.00000182 RMS(Int)= 0.00003777 Iteration 6 RMS(Cart)= 0.00000101 RMS(Int)= 0.00003864 Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.00003914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04125 -0.00030 0.00000 0.00003 0.00003 2.04128 R2 2.52325 -0.01655 0.00000 -0.02702 -0.02618 2.49707 R3 2.83407 -0.00132 0.00000 0.00358 0.00477 2.83885 R4 7.10184 -0.00132 0.00000 0.06097 0.05861 7.16046 R5 2.01282 -0.00542 0.00000 -0.00886 -0.00796 2.00486 R6 2.03449 -0.00011 0.00000 -0.00010 -0.00010 2.03439 R7 4.15741 0.03042 0.00000 0.00000 0.00000 4.15741 R8 4.17214 0.01498 0.00000 -0.07731 -0.07739 4.09475 R9 4.31465 0.01628 0.00000 -0.08632 -0.08663 4.22802 R10 4.52721 0.00309 0.00000 -0.14369 -0.14294 4.38427 R11 2.04140 -0.00063 0.00000 -0.00101 -0.00101 2.04040 R12 2.03602 0.00766 0.00000 0.00047 0.00145 2.03748 R13 4.15738 -0.03888 0.00000 0.00000 0.00000 4.15738 R14 4.98031 -0.01748 0.00000 0.09501 0.09574 5.07605 R15 5.01461 -0.01785 0.00000 0.03396 0.03385 5.04846 R16 2.03633 0.00006 0.00000 0.00000 0.00000 2.03633 R17 1.99973 -0.00185 0.00000 -0.00350 -0.00310 1.99663 R18 2.51843 -0.01437 0.00000 -0.02095 -0.02062 2.49781 R19 2.04140 -0.00043 0.00000 0.00027 0.00027 2.04168 R20 2.81350 0.00194 0.00000 0.02090 0.02051 2.83401 R21 2.04335 0.00731 0.00000 -0.00234 -0.00082 2.04253 R22 2.04328 0.00100 0.00000 0.00155 0.00155 2.04483 A1 2.05450 -0.00079 0.00000 0.00855 0.00807 2.06257 A2 2.00771 0.00469 0.00000 0.00575 0.00668 2.01439 A3 2.40283 -0.00338 0.00000 0.07431 0.07438 2.47721 A4 2.15676 -0.00396 0.00000 -0.00450 -0.00555 2.15120 A5 1.59627 0.00449 0.00000 -0.03477 -0.03536 1.56092 A6 2.14555 -0.00141 0.00000 -0.00961 -0.00936 2.13620 A7 2.09257 0.00232 0.00000 0.01227 0.01182 2.10440 A8 1.73962 -0.00217 0.00000 0.00888 0.00888 1.74850 A9 1.35025 0.00194 0.00000 -0.00476 -0.00415 1.34610 A10 2.00882 0.00057 0.00000 0.00367 0.00356 2.01238 A11 1.86033 -0.00692 0.00000 -0.04818 -0.04879 1.81154 A12 1.81129 0.00132 0.00000 0.00830 0.00825 1.81954 A13 1.76149 0.00014 0.00000 0.03263 0.03232 1.79382 A14 1.72656 0.00343 0.00000 0.05785 0.05846 1.78502 A15 1.94452 -0.00127 0.00000 -0.00031 -0.00040 1.94412 A16 2.07772 -0.00523 0.00000 0.01930 0.02069 2.09841 A17 1.84889 0.00869 0.00000 -0.01493 -0.01591 1.83299 A18 1.97258 -0.00467 0.00000 -0.02402 -0.02428 1.94831 A19 1.79164 -0.00284 0.00000 -0.00067 -0.00076 1.79088 A20 1.50478 -0.00524 0.00000 0.02632 0.02642 1.53120 A21 1.63921 0.00652 0.00000 -0.00468 -0.00365 1.63556 A22 1.89038 0.00360 0.00000 0.05918 0.05896 1.94934 A23 1.75075 -0.00604 0.00000 -0.01266 -0.01279 1.73795 A24 1.84676 0.00349 0.00000 0.08156 0.08145 1.92821 A25 1.78324 -0.00874 0.00000 -0.04317 -0.04352 1.73972 A26 2.00123 -0.00103 0.00000 0.00176 0.00212 2.00335 A27 2.08020 0.00239 0.00000 0.00392 0.00342 2.08362 A28 2.16026 0.00125 0.00000 -0.00853 -0.00853 2.15173 A29 1.89103 -0.00078 0.00000 -0.01645 -0.01618 1.87485 A30 1.42418 -0.00471 0.00000 -0.03216 -0.03234 1.39185 A31 2.07766 -0.00396 0.00000 -0.00160 -0.00145 2.07621 A32 2.17055 0.00356 0.00000 -0.00645 -0.00686 2.16369 A33 1.99945 0.00053 0.00000 -0.00103 -0.00140 1.99805 A34 1.89448 0.00192 0.00000 -0.01144 -0.01189 1.88259 A35 1.80478 -0.00282 0.00000 -0.02467 -0.02608 1.77870 A36 2.27493 0.00453 0.00000 0.00052 -0.00231 2.27262 A37 1.62028 0.00676 0.00000 0.02656 0.02806 1.64834 A38 1.50049 -0.00357 0.00000 0.01575 0.01671 1.51720 A39 2.11510 -0.00738 0.00000 -0.04331 -0.04307 2.07202 A40 1.94445 -0.00003 0.00000 -0.01542 -0.01537 1.92907 A41 1.90313 0.00133 0.00000 0.04326 0.04290 1.94603 A42 0.66568 -0.00731 0.00000 -0.05559 -0.05614 0.60955 D1 3.02281 0.00588 0.00000 -0.01024 -0.01029 3.01253 D2 0.18136 -0.00022 0.00000 -0.03654 -0.03644 0.14492 D3 -1.77566 -0.00132 0.00000 -0.05798 -0.05804 -1.83370 D4 -1.48475 -0.00107 0.00000 -0.06985 -0.06997 -1.55472 D5 -0.51548 0.00679 0.00000 0.02021 0.01965 -0.49582 D6 2.92626 0.00070 0.00000 -0.00610 -0.00650 2.91976 D7 0.96924 -0.00040 0.00000 -0.02753 -0.02810 0.94114 D8 1.26015 -0.00015 0.00000 -0.03940 -0.04004 1.22012 D9 -0.67593 0.00496 0.00000 0.06835 0.06880 -0.60713 D10 2.76580 -0.00114 0.00000 0.04205 0.04264 2.80845 D11 0.80878 -0.00224 0.00000 0.02061 0.02105 0.82983 D12 1.09969 -0.00198 0.00000 0.00875 0.00911 1.10880 D13 0.66411 -0.00481 0.00000 0.10433 0.10400 0.76811 D14 -1.67965 0.00974 0.00000 0.12160 0.12040 -1.55925 D15 2.59959 -0.00410 0.00000 0.09552 0.09462 2.69421 D16 -2.09037 -0.00464 0.00000 0.07397 0.07443 -2.01594 D17 1.84905 0.00991 0.00000 0.09123 0.09083 1.93988 D18 -0.15489 -0.00393 0.00000 0.06515 0.06505 -0.08984 D19 2.58803 0.00301 0.00000 0.04876 0.05066 2.63869 D20 0.21510 0.00126 0.00000 0.00132 -0.00019 0.21491 D21 1.33172 -0.00463 0.00000 -0.00855 -0.00811 1.32361 D22 -2.09683 0.00150 0.00000 0.01811 0.01823 -2.07860 D23 -0.15999 -0.00231 0.00000 0.02979 0.02900 -0.13099 D24 2.59674 0.00233 0.00000 -0.05189 -0.05238 2.54436 D25 -1.49410 0.00349 0.00000 -0.02692 -0.02718 -1.52128 D26 0.42867 0.00019 0.00000 -0.07208 -0.07236 0.35631 D27 2.62101 0.00134 0.00000 -0.04711 -0.04716 2.57385 D28 2.61683 0.00229 0.00000 -0.01305 -0.01359 2.60324 D29 -1.69092 0.00146 0.00000 -0.02341 -0.02346 -1.71439 D30 -0.62031 -0.00058 0.00000 -0.07616 -0.07591 -0.69623 D31 1.44631 -0.00119 0.00000 -0.11162 -0.11109 1.33521 D32 1.42086 0.00022 0.00000 -0.08272 -0.08289 1.33796 D33 -2.79571 -0.00038 0.00000 -0.11818 -0.11807 -2.91378 D34 -2.02628 -0.00233 0.00000 0.02355 0.02381 -2.00247 D35 0.81622 -0.00179 0.00000 -0.01391 -0.01374 0.80248 D36 0.03084 -0.00102 0.00000 0.09029 0.09036 0.12120 D37 2.87334 -0.00049 0.00000 0.05283 0.05281 2.92615 D38 2.85023 0.00863 0.00000 0.07992 0.07978 2.93001 D39 -0.59045 0.00917 0.00000 0.04246 0.04223 -0.54822 D40 0.99257 -0.00200 0.00000 0.03672 0.03580 1.02836 D41 0.82356 -0.00214 0.00000 0.08922 0.08888 0.91244 D42 3.02539 0.00586 0.00000 0.07559 0.07518 3.10057 D43 -0.98344 0.00030 0.00000 0.08106 0.08103 -0.90241 D44 -0.00481 -0.00471 0.00000 0.04074 0.04022 0.03541 D45 -0.17381 -0.00485 0.00000 0.09323 0.09330 -0.08051 D46 2.02802 0.00315 0.00000 0.07961 0.07960 2.10762 D47 -1.98081 -0.00241 0.00000 0.08507 0.08545 -1.89537 D48 2.84963 -0.00492 0.00000 0.00473 0.00422 2.85385 D49 2.68062 -0.00506 0.00000 0.05723 0.05730 2.73793 D50 -1.40073 0.00295 0.00000 0.04360 0.04360 -1.35713 D51 0.87362 -0.00261 0.00000 0.04907 0.04945 0.92307 D52 0.55269 0.00479 0.00000 -0.03588 -0.03795 0.51474 D53 -1.92506 -0.00253 0.00000 -0.02741 -0.02718 -1.95225 D54 2.06614 0.00337 0.00000 -0.00882 -0.00775 2.05839 Item Value Threshold Converged? Maximum Force 0.009815 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.171806 0.001800 NO RMS Displacement 0.047335 0.001200 NO Predicted change in Energy= 1.507228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217812 -0.322784 -0.088563 2 1 0 0.462053 -0.620852 0.920561 3 6 0 1.207684 -0.166208 -0.949788 4 1 0 1.040081 0.012033 -1.982120 5 6 0 -1.135335 0.305203 -0.265724 6 1 0 -1.341667 1.022685 0.514318 7 1 0 -1.995400 -0.309355 -0.478070 8 1 0 2.210677 -0.458861 -0.690326 9 1 0 2.301838 2.383616 -1.183676 10 6 0 1.292876 2.029894 -1.049298 11 1 0 1.034030 1.798018 -0.051513 12 6 0 0.399346 2.241788 -1.999993 13 1 0 0.725239 2.664469 -2.939363 14 6 0 -0.944275 1.577535 -2.050280 15 1 0 -1.830288 2.196542 -2.042006 16 1 0 -0.977398 0.848337 -2.849073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080199 0.000000 3 C 1.321391 2.064189 0.000000 4 H 2.091360 3.026585 1.060928 0.000000 5 C 1.502252 2.194653 2.485943 2.786467 0.000000 6 H 2.146096 2.473793 3.171162 3.595322 1.079731 7 H 2.247265 2.844693 3.240796 3.402881 1.078185 8 H 2.086180 2.383041 1.076551 1.805760 3.458306 9 H 3.587066 4.103590 2.784507 2.802490 4.120266 10 C 2.759324 3.405446 2.200005 2.237370 3.079733 11 H 2.272749 2.668898 2.166849 2.630023 2.642068 12 C 3.203678 4.090022 2.748597 2.320058 3.018823 13 H 4.160316 5.075590 3.493407 2.837404 4.021967 14 C 2.968163 3.954309 2.980378 2.528460 2.199993 15 H 3.789150 4.687146 4.000600 3.607587 2.686131 16 H 3.228075 4.294262 3.067763 2.349731 2.644547 6 7 8 9 10 6 H 0.000000 7 H 1.785086 0.000000 8 H 4.033026 4.214082 0.000000 9 H 4.243872 5.120178 2.886414 0.000000 10 C 3.224931 4.075677 2.676775 1.077581 0.000000 11 H 2.562273 3.714891 2.624135 1.797792 1.056571 12 C 3.292279 3.815676 3.505661 2.075082 1.321785 13 H 4.346892 4.722655 4.125517 2.376337 2.072979 14 C 2.653854 2.671528 3.993759 3.455144 2.492276 15 H 2.855081 2.958492 5.020718 4.224475 3.281370 16 H 3.387550 2.828115 4.066052 3.985476 3.128803 11 12 13 14 15 11 H 0.000000 12 C 2.096743 0.000000 13 H 3.030803 1.080408 0.000000 14 C 2.820882 1.499693 2.181553 0.000000 15 H 3.510727 2.230488 2.748622 1.080859 0.000000 16 H 3.574084 2.134963 2.491076 1.082080 1.787857 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 1.588371 -0.228701 -0.004973 2 1 0 2.400753 -0.606497 -0.608408 3 6 0 0.837270 -1.099474 0.645931 4 1 0 0.097431 -0.801050 1.345325 5 6 0 1.137009 1.166350 -0.331879 6 1 0 1.057482 1.314749 -1.398403 7 1 0 1.594840 2.012916 0.154125 8 1 0 1.111326 -2.139937 0.681873 9 1 0 -1.449467 -2.025621 -0.645023 10 6 0 -0.974439 -1.059372 -0.601516 11 1 0 -0.164518 -0.933588 -1.268263 12 6 0 -1.610145 -0.049172 -0.033636 13 1 0 -2.544108 -0.238608 0.475390 14 6 0 -0.961335 1.254986 0.323151 15 1 0 -1.347457 2.164284 -0.115420 16 1 0 -0.856671 1.345650 1.396334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6927029 3.3550585 2.3311525 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 225.9000131283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.533428423 A.U. after 13 cycles Convg = 0.6069D-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 -0.002621837 0.002465455 0.006437540 2 1 -0.001171429 0.001048660 0.000317091 3 6 -0.002405331 -0.074981270 -0.005063212 4 1 0.000996157 -0.003313500 0.000796183 5 6 0.011681813 0.045762387 -0.071873349 6 1 -0.002439137 -0.000584732 0.000614828 7 1 0.002871764 -0.001707624 -0.002411943 8 1 -0.000211436 0.000308767 0.000245026 9 1 0.000493746 -0.001188659 -0.000198265 10 6 0.003096267 0.079208632 0.005587300 11 1 0.000519843 0.003262533 0.000136556 12 6 -0.002346808 -0.005683294 -0.007672854 13 1 0.001526017 -0.003448257 -0.000666258 14 6 -0.009462256 -0.042189493 0.071653256 15 1 0.002613337 -0.000679374 0.003287493 16 1 -0.003140709 0.001719769 -0.001189392 ------------------------------------------------------------------- Cartesian Forces: Max 0.079208632 RMS 0.023548828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037801951 RMS 0.006938775 Search for a saddle point. Step number 26 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 25 26 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 0 Eigenvalues --- -0.00223 0.01000 0.01121 0.01241 0.01484 Eigenvalues --- 0.01643 0.01733 0.01991 0.02256 0.02333 Eigenvalues --- 0.02418 0.02507 0.02679 0.02966 0.03983 Eigenvalues --- 0.04208 0.04819 0.05390 0.06126 0.06669 Eigenvalues --- 0.08145 0.08570 0.09307 0.09928 0.10068 Eigenvalues --- 0.12253 0.18673 0.22975 0.28119 0.31224 Eigenvalues --- 0.34217 0.37657 0.38943 0.39169 0.39903 Eigenvalues --- 0.40222 0.40347 0.40373 0.43315 0.51616 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D49 D45 D17 D32 D16 1 0.26659 0.26393 0.21170 -0.20869 0.20844 D14 D13 D33 D41 D30 1 0.20581 0.20256 -0.20104 0.19601 -0.19197 RFO step: Lambda0=7.402008418D-03 Lambda=-1.02276015D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.06667970 RMS(Int)= 0.00432322 Iteration 2 RMS(Cart)= 0.00329511 RMS(Int)= 0.00252005 Iteration 3 RMS(Cart)= 0.00000944 RMS(Int)= 0.00252003 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00252003 Iteration 1 RMS(Cart)= 0.00008719 RMS(Int)= 0.00010338 Iteration 2 RMS(Cart)= 0.00004522 RMS(Int)= 0.00011553 Iteration 3 RMS(Cart)= 0.00002353 RMS(Int)= 0.00012991 Iteration 4 RMS(Cart)= 0.00001228 RMS(Int)= 0.00013901 Iteration 5 RMS(Cart)= 0.00000643 RMS(Int)= 0.00014415 Iteration 6 RMS(Cart)= 0.00000338 RMS(Int)= 0.00014695 Iteration 7 RMS(Cart)= 0.00000178 RMS(Int)= 0.00014845 Iteration 8 RMS(Cart)= 0.00000095 RMS(Int)= 0.00014926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04128 -0.00026 0.00000 -0.00147 -0.00147 2.03981 R2 2.49707 -0.00312 0.00000 0.01059 0.01244 2.50951 R3 2.83885 -0.00151 0.00000 0.00451 0.00846 2.84730 R4 7.16046 0.00041 0.00000 0.02022 0.01464 7.17509 R5 2.00486 -0.00298 0.00000 -0.00308 -0.00152 2.00334 R6 2.03439 -0.00022 0.00000 0.00024 0.00024 2.03463 R7 4.15741 0.03230 0.00000 0.00000 0.00000 4.15741 R8 4.09475 0.01715 0.00000 -0.02331 -0.02346 4.07130 R9 4.22802 0.01840 0.00000 -0.08733 -0.08723 4.14079 R10 4.38427 0.00570 0.00000 -0.13590 -0.13487 4.24941 R11 2.04040 0.00052 0.00000 0.00358 0.00358 2.04398 R12 2.03748 0.00787 0.00000 0.00199 0.00391 2.04138 R13 4.15738 -0.03780 0.00000 0.00000 0.00000 4.15738 R14 5.07605 -0.01972 0.00000 0.01124 0.01568 5.09173 R15 5.04846 -0.01795 0.00000 0.06000 0.06129 5.10974 R16 2.03633 0.00010 0.00000 0.00078 0.00078 2.03711 R17 1.99663 -0.00173 0.00000 -0.00368 -0.00363 1.99300 R18 2.49781 -0.00589 0.00000 0.02241 0.02196 2.51977 R19 2.04168 -0.00031 0.00000 -0.00179 -0.00179 2.03988 R20 2.83401 0.00063 0.00000 0.00865 0.00735 2.84136 R21 2.04253 0.00809 0.00000 -0.00669 -0.00536 2.03717 R22 2.04483 -0.00018 0.00000 -0.00030 -0.00030 2.04453 A1 2.06257 0.00066 0.00000 0.02353 0.01791 2.08048 A2 2.01439 0.00513 0.00000 0.01698 0.02606 2.04045 A3 2.47721 -0.00367 0.00000 0.11884 0.11472 2.59193 A4 2.15120 -0.00603 0.00000 -0.03211 -0.03658 2.11462 A5 1.56092 0.00362 0.00000 -0.04913 -0.04884 1.51208 A6 2.13620 -0.00287 0.00000 -0.01208 -0.01140 2.12480 A7 2.10440 0.00313 0.00000 0.00027 -0.00122 2.10317 A8 1.74850 -0.00223 0.00000 0.03824 0.03867 1.78717 A9 1.34610 0.00264 0.00000 0.02947 0.03024 1.37634 A10 2.01238 0.00108 0.00000 0.00379 0.00399 2.01637 A11 1.81154 -0.00724 0.00000 -0.05273 -0.05302 1.75852 A12 1.81954 0.00119 0.00000 0.03068 0.02989 1.84943 A13 1.79382 -0.00045 0.00000 0.05266 0.05233 1.84615 A14 1.78502 0.00459 0.00000 0.06562 0.06605 1.85107 A15 1.94412 -0.00177 0.00000 0.00517 0.00627 1.95039 A16 2.09841 -0.00904 0.00000 -0.00453 -0.00121 2.09720 A17 1.83299 0.01033 0.00000 -0.00846 -0.01113 1.82186 A18 1.94831 -0.00116 0.00000 -0.01043 -0.01161 1.93670 A19 1.79088 -0.00281 0.00000 -0.01726 -0.01950 1.77138 A20 1.53120 -0.00487 0.00000 0.03020 0.03076 1.56196 A21 1.63556 0.00644 0.00000 -0.01847 -0.01576 1.61980 A22 1.94934 0.00243 0.00000 0.04358 0.04328 1.99262 A23 1.73795 -0.00692 0.00000 -0.01667 -0.01637 1.72159 A24 1.92821 0.00248 0.00000 0.06658 0.06647 1.99468 A25 1.73972 -0.00811 0.00000 -0.01534 -0.01596 1.72376 A26 2.00335 -0.00142 0.00000 -0.00597 -0.00566 1.99769 A27 2.08362 0.00387 0.00000 0.01173 0.01155 2.09517 A28 2.15173 0.00071 0.00000 -0.01219 -0.01274 2.13899 A29 1.87485 0.00018 0.00000 0.06510 0.06564 1.94049 A30 1.39185 -0.00414 0.00000 -0.05414 -0.05430 1.33754 A31 2.07621 -0.00322 0.00000 0.01129 0.01120 2.08741 A32 2.16369 0.00339 0.00000 -0.01353 -0.01460 2.14909 A33 1.99805 0.00027 0.00000 0.00697 0.00805 2.00611 A34 1.88259 0.00366 0.00000 -0.00789 -0.00968 1.87291 A35 1.77870 -0.00193 0.00000 -0.00327 -0.00343 1.77527 A36 2.27262 0.00594 0.00000 0.00055 -0.00671 2.26591 A37 1.64834 0.00546 0.00000 -0.04119 -0.03662 1.61172 A38 1.51720 -0.00383 0.00000 0.04439 0.04678 1.56398 A39 2.07202 -0.00676 0.00000 0.00404 0.00303 2.07506 A40 1.92907 0.00094 0.00000 0.01141 0.01222 1.94129 A41 1.94603 -0.00086 0.00000 -0.01493 -0.01489 1.93114 A42 0.60955 -0.00530 0.00000 -0.02571 -0.02374 0.58581 D1 3.01253 0.00641 0.00000 -0.07727 -0.07615 2.93638 D2 0.14492 0.00025 0.00000 -0.04222 -0.04107 0.10385 D3 -1.83370 -0.00104 0.00000 -0.10814 -0.10712 -1.94081 D4 -1.55472 -0.00023 0.00000 -0.12056 -0.11929 -1.67401 D5 -0.49582 0.00674 0.00000 -0.04619 -0.04611 -0.54193 D6 2.91976 0.00058 0.00000 -0.01114 -0.01103 2.90873 D7 0.94114 -0.00071 0.00000 -0.07706 -0.07708 0.86406 D8 1.22012 0.00010 0.00000 -0.08948 -0.08925 1.13086 D9 -0.60713 0.00564 0.00000 0.07097 0.07083 -0.53631 D10 2.80845 -0.00052 0.00000 0.10602 0.10591 2.91435 D11 0.82983 -0.00181 0.00000 0.04010 0.03986 0.86969 D12 1.10880 -0.00100 0.00000 0.02768 0.02769 1.13649 D13 0.76811 -0.00441 0.00000 0.19308 0.19040 0.95851 D14 -1.55925 0.00934 0.00000 0.20853 0.20281 -1.35644 D15 2.69421 -0.00308 0.00000 0.17096 0.16480 2.85902 D16 -2.01594 -0.00396 0.00000 0.16116 0.16220 -1.85374 D17 1.93988 0.00980 0.00000 0.17661 0.17461 2.11449 D18 -0.08984 -0.00262 0.00000 0.13904 0.13660 0.04676 D19 2.63869 0.00294 0.00000 0.05569 0.06929 2.70798 D20 0.21491 -0.00016 0.00000 -0.07262 -0.07430 0.14061 D21 1.32361 -0.00563 0.00000 0.01961 0.02069 1.34430 D22 -2.07860 0.00057 0.00000 -0.01409 -0.01337 -2.09197 D23 -0.13099 -0.00387 0.00000 0.01860 0.01851 -0.11247 D24 2.54436 0.00332 0.00000 -0.04264 -0.04224 2.50212 D25 -1.52128 0.00484 0.00000 -0.01680 -0.01609 -1.53736 D26 0.35631 0.00036 0.00000 -0.07202 -0.07278 0.28353 D27 2.57385 0.00188 0.00000 -0.04617 -0.04662 2.52723 D28 2.60324 0.00293 0.00000 -0.01735 -0.01597 2.58727 D29 -1.71439 0.00212 0.00000 -0.02860 -0.02874 -1.74312 D30 -0.69623 -0.00141 0.00000 -0.14046 -0.14142 -0.83765 D31 1.33521 0.00019 0.00000 -0.13228 -0.13312 1.20210 D32 1.33796 -0.00055 0.00000 -0.14510 -0.14643 1.19154 D33 -2.91378 0.00105 0.00000 -0.13693 -0.13812 -3.05190 D34 -2.00247 -0.00328 0.00000 -0.06676 -0.06690 -2.06937 D35 0.80248 -0.00170 0.00000 -0.04816 -0.04797 0.75451 D36 0.12120 -0.00337 0.00000 -0.01774 -0.01777 0.10342 D37 2.92615 -0.00179 0.00000 0.00086 0.00115 2.92730 D38 2.93001 0.00785 0.00000 -0.04204 -0.04262 2.88740 D39 -0.54822 0.00943 0.00000 -0.02344 -0.02370 -0.57191 D40 1.02836 -0.00114 0.00000 0.05808 0.05616 1.08453 D41 0.91244 -0.00230 0.00000 0.13571 0.13519 1.04763 D42 3.10057 0.00559 0.00000 0.06697 0.06596 -3.11665 D43 -0.90241 -0.00124 0.00000 0.06049 0.05940 -0.84301 D44 0.03541 -0.00358 0.00000 0.08751 0.08630 0.12172 D45 -0.08051 -0.00475 0.00000 0.16514 0.16533 0.08482 D46 2.10762 0.00315 0.00000 0.09640 0.09610 2.20373 D47 -1.89537 -0.00368 0.00000 0.08993 0.08954 -1.80582 D48 2.85385 -0.00271 0.00000 0.10634 0.10522 2.95907 D49 2.73793 -0.00387 0.00000 0.18397 0.18425 2.92218 D50 -1.35713 0.00402 0.00000 0.11523 0.11503 -1.24211 D51 0.92307 -0.00280 0.00000 0.10875 0.10846 1.03153 D52 0.51474 0.00380 0.00000 -0.12678 -0.13492 0.37982 D53 -1.95225 -0.00435 0.00000 -0.09069 -0.09398 -2.04623 D54 2.05839 0.00176 0.00000 -0.09612 -0.09963 1.95876 Item Value Threshold Converged? Maximum Force 0.003678 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.312015 0.001800 NO RMS Displacement 0.067161 0.001200 NO Predicted change in Energy= 5.440083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202947 -0.361597 -0.096670 2 1 0 0.431246 -0.785963 0.869222 3 6 0 1.188846 -0.150043 -0.960828 4 1 0 0.998938 0.088957 -1.976050 5 6 0 -1.120406 0.345318 -0.235362 6 1 0 -1.239156 1.122914 0.507037 7 1 0 -2.031175 -0.224745 -0.347062 8 1 0 2.188527 -0.484735 -0.742076 9 1 0 2.287997 2.439894 -1.128698 10 6 0 1.288758 2.046441 -1.034949 11 1 0 1.009487 1.794024 -0.049768 12 6 0 0.395607 2.255030 -2.002806 13 1 0 0.704606 2.734699 -2.919140 14 6 0 -0.917944 1.527408 -2.079713 15 1 0 -1.827679 2.101135 -2.152861 16 1 0 -0.893328 0.753326 -2.835190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079423 0.000000 3 C 1.327976 2.080249 0.000000 4 H 2.090136 3.030401 1.060123 0.000000 5 C 1.506728 2.215294 2.470694 2.754512 0.000000 6 H 2.155899 2.562271 3.109702 3.499122 1.081626 7 H 2.252271 2.803182 3.278845 3.454503 1.080254 8 H 2.091468 2.403135 1.076677 1.807467 3.448882 9 H 3.641547 4.224377 2.818526 2.811865 4.099086 10 C 2.803212 3.519049 2.200004 2.191213 3.055688 11 H 2.302044 2.799149 2.154437 2.572533 2.582565 12 C 3.243025 4.182996 2.738489 2.248688 3.011504 13 H 4.219603 5.178945 3.520115 2.824182 4.030196 14 C 2.959256 3.983493 2.916214 2.398817 2.199991 15 H 3.796895 4.750901 3.948185 3.474174 2.694426 16 H 3.153469 4.224521 2.943596 2.181783 2.641428 6 7 8 9 10 6 H 0.000000 7 H 1.781282 0.000000 8 H 3.986707 4.246117 0.000000 9 H 4.104981 5.134832 2.951750 0.000000 10 C 3.101769 4.080861 2.702261 1.077995 0.000000 11 H 2.411808 3.661890 2.657474 1.793272 1.054650 12 C 3.202101 3.844482 3.508606 2.092696 1.333407 13 H 4.256143 4.781045 4.160094 2.408261 2.089284 14 C 2.637816 2.703961 3.935499 3.466283 2.496089 15 H 2.894536 2.951617 4.980657 4.254698 3.311328 16 H 3.380337 2.905529 3.925781 3.984652 3.110388 11 12 13 14 15 11 H 0.000000 12 C 2.098507 0.000000 13 H 3.034982 1.079459 0.000000 14 C 2.811894 1.503584 2.189716 0.000000 15 H 3.544972 2.233652 2.720488 1.078022 0.000000 16 H 3.530203 2.146936 2.546817 1.081921 1.776280 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 1.611954 -0.244736 0.023611 2 1 0 2.493119 -0.628473 -0.467764 3 6 0 0.800748 -1.088395 0.651069 4 1 0 0.032203 -0.747171 1.296643 5 6 0 1.142493 1.125773 -0.390565 6 1 0 0.983050 1.189042 -1.458502 7 1 0 1.647638 2.006784 -0.022331 8 1 0 1.065122 -2.127135 0.752847 9 1 0 -1.497256 -1.994241 -0.706394 10 6 0 -0.998344 -1.043092 -0.614330 11 1 0 -0.175463 -0.917138 -1.261855 12 6 0 -1.622317 -0.014893 -0.038623 13 1 0 -2.588362 -0.165800 0.418777 14 6 0 -0.918671 1.249989 0.368467 15 1 0 -1.297795 2.194456 0.012969 16 1 0 -0.757442 1.281795 1.437834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7508182 3.3086242 2.3499249 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 225.8938284550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.527241786 A.U. after 12 cycles Convg = 0.7765D-08 -V/T = 2.0023 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 0.002683619 0.005966439 -0.000901729 2 1 -0.001472394 0.002572179 0.000883473 3 6 -0.006903864 -0.081378956 -0.001065654 4 1 0.002997326 -0.004781023 0.003177869 5 6 0.008849118 0.041437340 -0.074310157 6 1 -0.000751134 -0.000501354 0.000119602 7 1 0.003735469 -0.001729876 -0.002490980 8 1 0.000008323 -0.000065959 0.000021856 9 1 -0.000237175 -0.000792415 -0.001834672 10 6 -0.007280404 0.083971098 -0.005727440 11 1 0.000482714 0.000168702 0.001562372 12 6 0.006209144 -0.004703127 0.003272294 13 1 0.001811582 -0.002618471 -0.000554789 14 6 -0.010575703 -0.040420302 0.075786470 15 1 0.001542911 0.002464950 0.002745355 16 1 -0.001099534 0.000410775 -0.000683869 ------------------------------------------------------------------- Cartesian Forces: Max 0.083971098 RMS 0.024512074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040145118 RMS 0.007510378 Search for a saddle point. Step number 27 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 26 27 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 0 0 Eigenvalues --- -0.00229 0.01026 0.01121 0.01208 0.01513 Eigenvalues --- 0.01629 0.01730 0.01979 0.02270 0.02296 Eigenvalues --- 0.02380 0.02504 0.02654 0.02945 0.03891 Eigenvalues --- 0.04186 0.04785 0.05231 0.06076 0.06581 Eigenvalues --- 0.08018 0.08533 0.09089 0.09789 0.09842 Eigenvalues --- 0.12131 0.17965 0.22292 0.27656 0.30827 Eigenvalues --- 0.34037 0.37342 0.38936 0.39122 0.39903 Eigenvalues --- 0.40218 0.40333 0.40369 0.43230 0.51431 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D49 D45 D13 D16 D33 1 0.27768 0.24885 0.23554 0.23252 -0.22482 D32 D51 D14 D17 D50 1 -0.21679 0.20146 0.19915 0.19613 0.18852 RFO step: Lambda0=5.918692491D-03 Lambda=-2.35519008D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.837 Iteration 1 RMS(Cart)= 0.05711447 RMS(Int)= 0.00324666 Iteration 2 RMS(Cart)= 0.00300137 RMS(Int)= 0.00118950 Iteration 3 RMS(Cart)= 0.00000957 RMS(Int)= 0.00118946 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118946 Iteration 1 RMS(Cart)= 0.00004373 RMS(Int)= 0.00006067 Iteration 2 RMS(Cart)= 0.00002405 RMS(Int)= 0.00006776 Iteration 3 RMS(Cart)= 0.00001326 RMS(Int)= 0.00007661 Iteration 4 RMS(Cart)= 0.00000733 RMS(Int)= 0.00008252 Iteration 5 RMS(Cart)= 0.00000406 RMS(Int)= 0.00008602 Iteration 6 RMS(Cart)= 0.00000225 RMS(Int)= 0.00008802 Iteration 7 RMS(Cart)= 0.00000125 RMS(Int)= 0.00008915 Iteration 8 RMS(Cart)= 0.00000069 RMS(Int)= 0.00008977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03981 -0.00053 0.00000 0.00023 0.00023 2.04005 R2 2.50951 -0.01062 0.00000 -0.01682 -0.01567 2.49384 R3 2.84730 -0.00148 0.00000 -0.01366 -0.01194 2.83536 R4 7.17509 0.00001 0.00000 0.02629 0.02390 7.19899 R5 2.00334 -0.00461 0.00000 -0.01408 -0.01398 1.98936 R6 2.03463 0.00003 0.00000 0.00153 0.00153 2.03616 R7 4.15741 0.03557 0.00000 0.00000 -0.00001 4.15740 R8 4.07130 0.01624 0.00000 -0.12380 -0.12327 3.94803 R9 4.14079 0.01765 0.00000 -0.06659 -0.06519 4.07560 R10 4.24941 0.00790 0.00000 0.05125 0.05105 4.30046 R11 2.04398 -0.00020 0.00000 0.00140 0.00140 2.04538 R12 2.04138 0.00834 0.00000 -0.02732 -0.02579 2.01559 R13 4.15738 -0.04015 0.00000 0.00000 0.00002 4.15740 R14 5.09173 -0.01910 0.00000 0.07290 0.07301 5.16473 R15 5.10974 -0.01846 0.00000 0.08063 0.07937 5.18912 R16 2.03711 -0.00035 0.00000 0.00129 0.00129 2.03840 R17 1.99300 0.00083 0.00000 -0.00733 -0.00648 1.98652 R18 2.51977 -0.01922 0.00000 -0.04540 -0.04527 2.47451 R19 2.03988 -0.00017 0.00000 -0.00047 -0.00047 2.03941 R20 2.84136 0.00036 0.00000 0.01107 0.00989 2.85125 R21 2.03717 0.01045 0.00000 0.00023 0.00198 2.03915 R22 2.04453 0.00016 0.00000 -0.00085 -0.00085 2.04368 A1 2.08048 0.00056 0.00000 -0.00595 -0.00837 2.07211 A2 2.04045 0.00348 0.00000 -0.01122 -0.00877 2.03168 A3 2.59193 -0.00564 0.00000 0.04151 0.03963 2.63155 A4 2.11462 -0.00403 0.00000 0.02712 0.02598 2.14060 A5 1.51208 0.00474 0.00000 0.01008 0.00951 1.52159 A6 2.12480 -0.00216 0.00000 0.02028 0.02129 2.14609 A7 2.10317 0.00350 0.00000 -0.00875 -0.00957 2.09360 A8 1.78717 -0.00302 0.00000 0.00176 0.00051 1.78769 A9 1.37634 0.00215 0.00000 0.01919 0.02015 1.39649 A10 2.01637 0.00039 0.00000 -0.01587 -0.01589 2.00049 A11 1.75852 -0.00771 0.00000 -0.00716 -0.00894 1.74958 A12 1.84943 0.00266 0.00000 0.04515 0.04582 1.89524 A13 1.84615 -0.00013 0.00000 0.00672 0.00669 1.85283 A14 1.85107 0.00365 0.00000 -0.00043 -0.00220 1.84887 A15 1.95039 -0.00178 0.00000 -0.02875 -0.03169 1.91870 A16 2.09720 -0.00939 0.00000 -0.00913 -0.00650 2.09070 A17 1.82186 0.00917 0.00000 -0.01031 -0.01194 1.80992 A18 1.93670 -0.00046 0.00000 0.05802 0.05782 1.99452 A19 1.77138 -0.00317 0.00000 -0.08485 -0.08601 1.68537 A20 1.56196 -0.00502 0.00000 -0.03530 -0.03629 1.52566 A21 1.61980 0.00706 0.00000 0.04337 0.04436 1.66416 A22 1.99262 0.00252 0.00000 0.03937 0.04044 2.03306 A23 1.72159 -0.00461 0.00000 0.03289 0.03206 1.75364 A24 1.99468 0.00162 0.00000 0.00233 0.00322 1.99790 A25 1.72376 -0.01017 0.00000 -0.04063 -0.04275 1.68101 A26 1.99769 -0.00146 0.00000 -0.00257 -0.00210 1.99559 A27 2.09517 0.00215 0.00000 -0.02820 -0.02950 2.06566 A28 2.13899 0.00279 0.00000 0.02893 0.03007 2.16906 A29 1.94049 0.00023 0.00000 0.10325 0.10356 2.04405 A30 1.33754 -0.00416 0.00000 0.00692 0.00654 1.34408 A31 2.08741 -0.00424 0.00000 0.00171 0.00275 2.09016 A32 2.14909 0.00403 0.00000 0.01671 0.01489 2.16398 A33 2.00611 0.00065 0.00000 -0.00312 -0.00406 2.00205 A34 1.87291 0.00323 0.00000 -0.02838 -0.02895 1.84396 A35 1.77527 -0.00233 0.00000 -0.02028 -0.02052 1.75475 A36 2.26591 0.00544 0.00000 -0.04445 -0.04706 2.21885 A37 1.61172 0.00631 0.00000 0.03336 0.03443 1.64615 A38 1.56398 -0.00368 0.00000 0.02921 0.02931 1.59330 A39 2.07506 -0.00767 0.00000 -0.02860 -0.02802 2.04703 A40 1.94129 0.00084 0.00000 -0.00471 -0.00545 1.93584 A41 1.93114 0.00018 0.00000 0.03726 0.03729 1.96843 A42 0.58581 -0.00678 0.00000 -0.03890 -0.03885 0.54695 D1 2.93638 0.00730 0.00000 -0.05979 -0.05852 2.87786 D2 0.10385 0.00054 0.00000 -0.04019 -0.03978 0.06407 D3 -1.94081 -0.00245 0.00000 -0.09473 -0.09384 -2.03465 D4 -1.67401 -0.00024 0.00000 -0.05945 -0.05933 -1.73334 D5 -0.54193 0.00799 0.00000 -0.02801 -0.02825 -0.57019 D6 2.90873 0.00123 0.00000 -0.00841 -0.00952 2.89921 D7 0.86406 -0.00176 0.00000 -0.06295 -0.06358 0.80048 D8 1.13086 0.00045 0.00000 -0.02767 -0.02906 1.10180 D9 -0.53631 0.00504 0.00000 0.02375 0.02455 -0.51176 D10 2.91435 -0.00173 0.00000 0.04335 0.04328 2.95764 D11 0.86969 -0.00471 0.00000 -0.01119 -0.01077 0.85891 D12 1.13649 -0.00250 0.00000 0.02410 0.02374 1.16023 D13 0.95851 -0.00394 0.00000 0.21117 0.20943 1.16794 D14 -1.35644 0.00896 0.00000 0.16257 0.16189 -1.19455 D15 2.85902 -0.00364 0.00000 0.09651 0.09496 2.95398 D16 -1.85374 -0.00411 0.00000 0.17933 0.17995 -1.67380 D17 2.11449 0.00878 0.00000 0.13073 0.13241 2.24690 D18 0.04676 -0.00382 0.00000 0.06467 0.06548 0.11224 D19 2.70798 0.00116 0.00000 0.10252 0.10680 2.81479 D20 0.14061 -0.00075 0.00000 -0.00873 -0.01074 0.12987 D21 1.34430 -0.00607 0.00000 -0.05168 -0.05216 1.29214 D22 -2.09197 0.00093 0.00000 -0.06957 -0.06937 -2.16134 D23 -0.11247 -0.00371 0.00000 -0.07250 -0.07319 -0.18566 D24 2.50212 0.00459 0.00000 0.05025 0.04890 2.55102 D25 -1.53736 0.00541 0.00000 0.06023 0.05979 -1.47757 D26 0.28353 0.00084 0.00000 0.03717 0.03616 0.31969 D27 2.52723 0.00166 0.00000 0.04715 0.04705 2.57428 D28 2.58727 0.00304 0.00000 0.04338 0.04195 2.62922 D29 -1.74312 0.00239 0.00000 0.03189 0.03233 -1.71079 D30 -0.83765 -0.00161 0.00000 -0.07488 -0.07463 -0.91227 D31 1.20210 -0.00047 0.00000 -0.10044 -0.09994 1.10216 D32 1.19154 -0.00153 0.00000 -0.14267 -0.14183 1.04971 D33 -3.05190 -0.00040 0.00000 -0.16823 -0.16715 3.06414 D34 -2.06937 -0.00365 0.00000 -0.13057 -0.13101 -2.20037 D35 0.75451 -0.00188 0.00000 -0.07293 -0.07423 0.68028 D36 0.10342 -0.00286 0.00000 -0.06954 -0.07042 0.03301 D37 2.92730 -0.00109 0.00000 -0.01190 -0.01364 2.91366 D38 2.88740 0.00854 0.00000 -0.07656 -0.07651 2.81089 D39 -0.57191 0.01031 0.00000 -0.01891 -0.01973 -0.59164 D40 1.08453 -0.00114 0.00000 0.02989 0.03019 1.11471 D41 1.04763 -0.00135 0.00000 0.07878 0.07670 1.12433 D42 -3.11665 0.00584 0.00000 0.04790 0.04851 -3.06814 D43 -0.84301 -0.00051 0.00000 0.07101 0.07128 -0.77174 D44 0.12172 -0.00350 0.00000 0.09164 0.09240 0.21412 D45 0.08482 -0.00372 0.00000 0.14053 0.13891 0.22374 D46 2.20373 0.00347 0.00000 0.10965 0.11073 2.31445 D47 -1.80582 -0.00288 0.00000 0.13276 0.13349 -1.67233 D48 2.95907 -0.00266 0.00000 0.14744 0.14753 3.10660 D49 2.92218 -0.00288 0.00000 0.19632 0.19404 3.11622 D50 -1.24211 0.00431 0.00000 0.16544 0.16585 -1.07625 D51 1.03153 -0.00204 0.00000 0.18855 0.18862 1.22015 D52 0.37982 0.00382 0.00000 -0.06340 -0.06504 0.31478 D53 -2.04623 -0.00371 0.00000 -0.01360 -0.01373 -2.05996 D54 1.95876 0.00228 0.00000 -0.01794 -0.01697 1.94178 Item Value Threshold Converged? Maximum Force 0.009072 0.000450 NO RMS Force 0.001466 0.000300 NO Maximum Displacement 0.228683 0.001800 NO RMS Displacement 0.057586 0.001200 NO Predicted change in Energy= 3.002339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183185 -0.368617 -0.117208 2 1 0 0.380339 -0.857973 0.824642 3 6 0 1.188693 -0.159384 -0.945908 4 1 0 1.053041 0.093467 -1.958772 5 6 0 -1.123707 0.359751 -0.230054 6 1 0 -1.129317 1.213003 0.435863 7 1 0 -2.037336 -0.190422 -0.245602 8 1 0 2.171659 -0.527835 -0.703002 9 1 0 2.246215 2.477815 -1.162829 10 6 0 1.268484 2.036773 -1.048517 11 1 0 1.043049 1.730976 -0.068349 12 6 0 0.371336 2.264609 -1.974735 13 1 0 0.632108 2.855713 -2.839193 14 6 0 -0.924190 1.501425 -2.100019 15 1 0 -1.826434 2.077401 -2.236412 16 1 0 -0.829852 0.695360 -2.814819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079547 0.000000 3 C 1.319685 2.067924 0.000000 4 H 2.088428 3.017476 1.052724 0.000000 5 C 1.500407 2.203949 2.475710 2.792419 0.000000 6 H 2.128396 2.592133 3.027524 3.427874 1.082367 7 H 2.231357 2.726940 3.301311 3.544852 1.066607 8 H 2.079070 2.377291 1.077489 1.792841 3.445421 9 H 3.667641 4.308018 2.849601 2.782499 4.088110 10 C 2.798413 3.560489 2.200001 2.156715 3.033952 11 H 2.269370 2.817671 2.089206 2.501046 2.569287 12 C 3.227954 4.193699 2.757226 2.275705 2.984552 13 H 4.243470 5.222886 3.603488 2.929561 4.015012 14 C 2.941917 3.977713 2.924813 2.431407 2.199999 15 H 3.809540 4.780828 3.969835 3.507771 2.733060 16 H 3.071709 4.138005 2.880614 2.154154 2.622974 6 7 8 9 10 6 H 0.000000 7 H 1.805131 0.000000 8 H 3.901790 4.247199 0.000000 9 H 3.943320 5.129289 3.041535 0.000000 10 C 2.937929 4.066144 2.740862 1.078676 0.000000 11 H 2.289475 3.634826 2.603608 1.789767 1.051220 12 C 3.028005 3.849517 3.557557 2.054219 1.309452 13 H 4.065354 4.809531 4.287415 2.357614 2.069338 14 C 2.560461 2.745962 3.956492 3.447191 2.489995 15 H 2.893822 3.025033 5.012319 4.230765 3.315307 16 H 3.305233 2.973803 3.868468 3.920255 3.053232 11 12 13 14 15 11 H 0.000000 12 C 2.090519 0.000000 13 H 3.018524 1.079210 0.000000 14 C 2.837323 1.508818 2.191469 0.000000 15 H 3.613092 2.221197 2.648310 1.079072 0.000000 16 H 3.481861 2.147355 2.608648 1.081471 1.799380 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 1.610301 -0.191775 0.022232 2 1 0 2.536057 -0.522234 -0.424081 3 6 0 0.847634 -1.079689 0.631752 4 1 0 0.062987 -0.811728 1.280407 5 6 0 1.099374 1.149076 -0.416283 6 1 0 0.808573 1.110458 -1.458137 7 1 0 1.628202 2.033526 -0.141075 8 1 0 1.181280 -2.099667 0.728219 9 1 0 -1.505425 -1.989551 -0.693198 10 6 0 -0.980728 -1.052591 -0.591506 11 1 0 -0.134497 -0.960757 -1.208372 12 6 0 -1.613277 -0.040995 -0.051862 13 1 0 -2.623695 -0.169696 0.304772 14 6 0 -0.937789 1.226380 0.410751 15 1 0 -1.383552 2.162273 0.111091 16 1 0 -0.723022 1.184938 1.469871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7968590 3.3164012 2.3610860 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 226.7383978050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.522321038 A.U. after 14 cycles Convg = 0.1946D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003065063 -0.002819460 0.006582823 2 1 -0.001621465 0.002094351 0.001428825 3 6 0.001681406 -0.084536616 -0.002222520 4 1 0.000528701 -0.000735118 -0.002539609 5 6 0.021764378 0.050223214 -0.077706369 6 1 -0.006381787 -0.003087900 0.002298688 7 1 -0.005797698 -0.003623204 -0.000651198 8 1 -0.000090829 0.000110494 0.000387988 9 1 0.000681772 -0.000306182 0.001134279 10 6 0.016190729 0.084689453 0.012390430 11 1 0.000721401 0.000003522 0.002153127 12 6 -0.018750852 -0.001114314 -0.019480379 13 1 0.002027236 -0.003296527 -0.001822681 14 6 -0.005636894 -0.037858803 0.078311732 15 1 0.000820960 -0.001182142 0.001101517 16 1 -0.003071993 0.001439232 -0.001366653 ------------------------------------------------------------------- Cartesian Forces: Max 0.084689453 RMS 0.025952068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038255239 RMS 0.007543822 Search for a saddle point. Step number 28 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 27 28 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 0 0 0 Eigenvalues --- -0.00541 0.01012 0.01138 0.01224 0.01516 Eigenvalues --- 0.01618 0.01719 0.01964 0.02244 0.02305 Eigenvalues --- 0.02423 0.02569 0.02699 0.02943 0.03786 Eigenvalues --- 0.04171 0.04873 0.05097 0.06063 0.06622 Eigenvalues --- 0.07991 0.08536 0.08940 0.09738 0.09796 Eigenvalues --- 0.12110 0.17290 0.21878 0.27620 0.30741 Eigenvalues --- 0.34161 0.37405 0.38939 0.39147 0.39912 Eigenvalues --- 0.40224 0.40326 0.40368 0.43390 0.51399 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D49 D45 D17 D14 D50 1 0.26286 0.23443 0.21799 0.21146 0.19505 D51 D52 D30 D16 D31 1 0.19042 -0.18671 -0.18265 0.18121 -0.18049 RFO step: Lambda0=2.538766877D-03 Lambda=-3.39494390D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04753262 RMS(Int)= 0.00261291 Iteration 2 RMS(Cart)= 0.00174611 RMS(Int)= 0.00171444 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00171444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00171444 Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00002610 Iteration 2 RMS(Cart)= 0.00001340 RMS(Int)= 0.00002918 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.00003274 Iteration 4 RMS(Cart)= 0.00000359 RMS(Int)= 0.00003496 Iteration 5 RMS(Cart)= 0.00000186 RMS(Int)= 0.00003618 Iteration 6 RMS(Cart)= 0.00000097 RMS(Int)= 0.00003684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04005 0.00000 0.00000 -0.00057 -0.00057 2.03948 R2 2.49384 -0.00071 0.00000 0.02637 0.02687 2.52071 R3 2.83536 0.00077 0.00000 0.00686 0.00950 2.84486 R4 7.19899 0.00356 0.00000 0.03300 0.02907 7.22806 R5 1.98936 0.00299 0.00000 0.00421 0.00478 1.99414 R6 2.03616 -0.00003 0.00000 0.00154 0.00154 2.03770 R7 4.15740 0.03493 0.00000 0.00000 0.00000 4.15740 R8 3.94803 0.01809 0.00000 -0.08781 -0.08798 3.86005 R9 4.07560 0.02036 0.00000 -0.03341 -0.03388 4.04172 R10 4.30046 0.00765 0.00000 0.02935 0.03031 4.33077 R11 2.04538 -0.00099 0.00000 -0.00205 -0.00205 2.04333 R12 2.01559 0.01639 0.00000 0.05599 0.05733 2.07292 R13 4.15740 -0.03826 0.00000 0.00000 -0.00001 4.15739 R14 5.16473 -0.02085 0.00000 0.03952 0.04236 5.20710 R15 5.18912 -0.01702 0.00000 0.06487 0.06506 5.25418 R16 2.03840 0.00037 0.00000 0.00119 0.00119 2.03960 R17 1.98652 0.00205 0.00000 0.01086 0.01112 1.99763 R18 2.47451 0.00870 0.00000 0.08915 0.08896 2.56346 R19 2.03941 0.00014 0.00000 -0.00236 -0.00236 2.03706 R20 2.85125 -0.00203 0.00000 -0.01488 -0.01470 2.83656 R21 2.03915 0.00801 0.00000 -0.00715 -0.00600 2.03315 R22 2.04368 -0.00044 0.00000 -0.00127 -0.00127 2.04241 A1 2.07211 0.00096 0.00000 0.01748 0.01465 2.08676 A2 2.03168 0.00482 0.00000 -0.00172 0.00461 2.03629 A3 2.63155 -0.00518 0.00000 0.04251 0.03479 2.66635 A4 2.14060 -0.00601 0.00000 -0.01534 -0.01921 2.12139 A5 1.52159 0.00427 0.00000 -0.01175 -0.01119 1.51040 A6 2.14609 -0.00562 0.00000 0.00948 0.00877 2.15486 A7 2.09360 0.00434 0.00000 -0.02148 -0.02210 2.07150 A8 1.78769 -0.00183 0.00000 0.02242 0.02271 1.81039 A9 1.39649 0.00328 0.00000 0.02311 0.02403 1.42052 A10 2.00049 0.00296 0.00000 -0.00139 -0.00108 1.99940 A11 1.74958 -0.00818 0.00000 -0.00745 -0.00810 1.74148 A12 1.89524 0.00041 0.00000 0.03948 0.03946 1.93470 A13 1.85283 -0.00115 0.00000 0.02735 0.02728 1.88011 A14 1.84887 0.00726 0.00000 0.02339 0.02280 1.87167 A15 1.91870 0.00146 0.00000 0.03722 0.03631 1.95502 A16 2.09070 -0.00972 0.00000 0.00247 0.00439 2.09509 A17 1.80992 0.01132 0.00000 0.00066 -0.00055 1.80937 A18 1.99452 -0.00354 0.00000 -0.09489 -0.09536 1.89916 A19 1.68537 -0.00055 0.00000 0.05841 0.05710 1.74247 A20 1.52566 -0.00283 0.00000 0.08313 0.08143 1.60709 A21 1.66416 0.00367 0.00000 -0.01779 -0.01494 1.64923 A22 2.03306 0.00248 0.00000 0.02727 0.02705 2.06011 A23 1.75364 -0.00818 0.00000 0.00593 0.00573 1.75937 A24 1.99790 0.00359 0.00000 0.02366 0.02365 2.02155 A25 1.68101 -0.00867 0.00000 -0.03814 -0.03798 1.64303 A26 1.99559 -0.00131 0.00000 -0.00287 -0.00237 1.99322 A27 2.06566 0.00599 0.00000 0.00274 0.00262 2.06828 A28 2.16906 -0.00074 0.00000 0.00293 0.00243 2.17149 A29 2.04405 0.00043 0.00000 0.04822 0.04800 2.09206 A30 1.34408 -0.00379 0.00000 -0.00432 -0.00473 1.33935 A31 2.09016 -0.00358 0.00000 0.00722 0.00741 2.09758 A32 2.16398 0.00220 0.00000 -0.02969 -0.02950 2.13448 A33 2.00205 0.00161 0.00000 0.02736 0.02693 2.02898 A34 1.84396 0.00560 0.00000 -0.00078 -0.00164 1.84232 A35 1.75475 -0.00208 0.00000 -0.02607 -0.02639 1.72837 A36 2.21885 0.00936 0.00000 0.00161 -0.00203 2.21682 A37 1.64615 0.00368 0.00000 -0.01538 -0.01155 1.63460 A38 1.59330 -0.00368 0.00000 0.00998 0.01145 1.60475 A39 2.04703 -0.00836 0.00000 0.01311 0.01049 2.05753 A40 1.93584 0.00082 0.00000 0.01263 0.01337 1.94921 A41 1.96843 -0.00019 0.00000 -0.03007 -0.02881 1.93962 A42 0.54695 -0.00507 0.00000 -0.02302 -0.02048 0.52647 D1 2.87786 0.00784 0.00000 -0.08683 -0.08601 2.79186 D2 0.06407 0.00102 0.00000 -0.03681 -0.03635 0.02772 D3 -2.03465 -0.00062 0.00000 -0.09314 -0.09240 -2.12705 D4 -1.73334 0.00075 0.00000 -0.08215 -0.08116 -1.81449 D5 -0.57019 0.00782 0.00000 -0.08530 -0.08485 -0.65504 D6 2.89921 0.00100 0.00000 -0.03527 -0.03520 2.86401 D7 0.80048 -0.00064 0.00000 -0.09160 -0.09124 0.70924 D8 1.10180 0.00073 0.00000 -0.08062 -0.08000 1.02179 D9 -0.51176 0.00666 0.00000 0.02008 0.01927 -0.49249 D10 2.95764 -0.00016 0.00000 0.07011 0.06892 3.02656 D11 0.85891 -0.00180 0.00000 0.01378 0.01288 0.87179 D12 1.16023 -0.00043 0.00000 0.02477 0.02412 1.18435 D13 1.16794 -0.00565 0.00000 0.04717 0.04510 1.21304 D14 -1.19455 0.00891 0.00000 0.15136 0.14796 -1.04658 D15 2.95398 -0.00098 0.00000 0.12472 0.12196 3.07594 D16 -1.67380 -0.00506 0.00000 0.04245 0.04217 -1.63162 D17 2.24690 0.00951 0.00000 0.14664 0.14504 2.39194 D18 0.11224 -0.00039 0.00000 0.11999 0.11904 0.23128 D19 2.81479 0.00257 0.00000 0.09862 0.10481 2.91960 D20 0.12987 0.00006 0.00000 -0.07618 -0.07800 0.05187 D21 1.29214 -0.00681 0.00000 -0.01121 -0.01123 1.28091 D22 -2.16134 0.00002 0.00000 -0.06242 -0.06276 -2.22410 D23 -0.18566 -0.00487 0.00000 -0.03531 -0.03599 -0.22165 D24 2.55102 0.00389 0.00000 -0.00553 -0.00514 2.54589 D25 -1.47757 0.00673 0.00000 0.02029 0.02135 -1.45623 D26 0.31969 -0.00038 0.00000 -0.01478 -0.01567 0.30402 D27 2.57428 0.00245 0.00000 0.01103 0.01081 2.58509 D28 2.62922 0.00352 0.00000 0.01542 0.01505 2.64427 D29 -1.71079 0.00356 0.00000 0.04190 0.04189 -1.66890 D30 -0.91227 -0.00322 0.00000 -0.09846 -0.09907 -1.01135 D31 1.10216 -0.00125 0.00000 -0.09532 -0.09540 1.00675 D32 1.04971 0.00069 0.00000 -0.04092 -0.04168 1.00803 D33 3.06414 0.00266 0.00000 -0.03779 -0.03801 3.02613 D34 -2.20037 -0.00278 0.00000 -0.05095 -0.05121 -2.25158 D35 0.68028 -0.00152 0.00000 -0.02351 -0.02334 0.65694 D36 0.03301 -0.00238 0.00000 -0.00847 -0.00865 0.02435 D37 2.91366 -0.00112 0.00000 0.01898 0.01922 2.93287 D38 2.81089 0.01057 0.00000 0.00022 -0.00013 2.81076 D39 -0.59164 0.01182 0.00000 0.02766 0.02774 -0.56391 D40 1.11471 -0.00120 0.00000 0.02262 0.02162 1.13633 D41 1.12433 -0.00020 0.00000 0.07460 0.07475 1.19908 D42 -3.06814 0.00562 0.00000 0.06663 0.06615 -3.00199 D43 -0.77174 -0.00192 0.00000 0.04768 0.04725 -0.72449 D44 0.21412 -0.00281 0.00000 0.04875 0.04742 0.26153 D45 0.22374 -0.00182 0.00000 0.10073 0.10055 0.32428 D46 2.31445 0.00401 0.00000 0.09276 0.09195 2.40640 D47 -1.67233 -0.00353 0.00000 0.07381 0.07305 -1.59928 D48 3.10660 -0.00232 0.00000 0.07274 0.07203 -3.10456 D49 3.11622 -0.00133 0.00000 0.12473 0.12516 -3.04181 D50 -1.07625 0.00450 0.00000 0.11676 0.11656 -0.95969 D51 1.22015 -0.00304 0.00000 0.09781 0.09766 1.31781 D52 0.31478 0.00333 0.00000 -0.12670 -0.13200 0.18278 D53 -2.05996 -0.00644 0.00000 -0.12460 -0.12657 -2.18653 D54 1.94178 0.00087 0.00000 -0.12534 -0.12701 1.81477 Item Value Threshold Converged? Maximum Force 0.018733 0.000450 NO RMS Force 0.002393 0.000300 NO Maximum Displacement 0.208466 0.001800 NO RMS Displacement 0.047714 0.001200 NO Predicted change in Energy=-1.872204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173779 -0.395526 -0.133638 2 1 0 0.331075 -0.968288 0.767459 3 6 0 1.203382 -0.149573 -0.945252 4 1 0 1.093264 0.121577 -1.959113 5 6 0 -1.100015 0.402884 -0.213126 6 1 0 -1.099048 1.237128 0.474775 7 1 0 -2.070737 -0.104386 -0.152626 8 1 0 2.170262 -0.554257 -0.692053 9 1 0 2.242334 2.519169 -1.133412 10 6 0 1.275780 2.046934 -1.045822 11 1 0 1.053029 1.692382 -0.075183 12 6 0 0.348022 2.288266 -2.005607 13 1 0 0.588316 2.920687 -2.844837 14 6 0 -0.916123 1.486845 -2.118694 15 1 0 -1.830303 2.015383 -2.324805 16 1 0 -0.795746 0.642836 -2.782982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079247 0.000000 3 C 1.333902 2.089161 0.000000 4 H 2.108367 3.033634 1.055255 0.000000 5 C 1.505433 2.211262 2.479285 2.817459 0.000000 6 H 2.157733 2.644764 3.039835 3.460419 1.081282 7 H 2.263398 2.713224 3.368998 3.650391 1.096943 8 H 2.079175 2.384157 1.078303 1.795026 3.440959 9 H 3.711323 4.407787 2.870019 2.783989 4.061636 10 C 2.830565 3.643079 2.199999 2.138788 3.006773 11 H 2.266243 2.882782 2.042651 2.453210 2.513450 12 C 3.276792 4.277304 2.792678 2.291743 2.977324 13 H 4.303453 5.314037 3.662407 2.979009 4.014435 14 C 2.944767 3.989118 2.923548 2.434556 2.199994 15 H 3.824923 4.809984 3.974097 3.502496 2.755478 16 H 3.006193 4.058458 2.828723 2.125754 2.598907 6 7 8 9 10 6 H 0.000000 7 H 1.771291 0.000000 8 H 3.906269 4.298771 0.000000 9 H 3.923612 5.142719 3.105791 0.000000 10 C 2.933907 4.077395 2.773345 1.079307 0.000000 11 H 2.267409 3.604481 2.583820 1.793843 1.057103 12 C 3.057972 3.874108 3.622971 2.098204 1.356527 13 H 4.086733 4.844546 4.383180 2.413704 2.114830 14 C 2.611876 2.780390 3.965750 3.465880 2.503836 15 H 2.996341 3.044600 5.027271 4.273124 3.359248 16 H 3.325381 3.017070 3.821285 3.933401 3.046381 11 12 13 14 15 11 H 0.000000 12 C 2.139778 0.000000 13 H 3.065237 1.077963 0.000000 14 C 2.845302 1.501042 2.201482 0.000000 15 H 3.671339 2.218434 2.634335 1.075899 0.000000 16 H 3.442629 2.149408 2.666094 1.080797 1.778798 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 1.632899 -0.154751 0.049659 2 1 0 2.610274 -0.427792 -0.317712 3 6 0 0.862482 -1.081182 0.621916 4 1 0 0.055907 -0.852410 1.262745 5 6 0 1.061763 1.145131 -0.450778 6 1 0 0.799635 1.095935 -1.498653 7 1 0 1.592311 2.086628 -0.262665 8 1 0 1.248619 -2.082435 0.727400 9 1 0 -1.482113 -2.006998 -0.750216 10 6 0 -0.964011 -1.071472 -0.604389 11 1 0 -0.085886 -0.967502 -1.183658 12 6 0 -1.640419 -0.037229 -0.044943 13 1 0 -2.665174 -0.164030 0.264575 14 6 0 -0.950047 1.205266 0.437466 15 1 0 -1.412409 2.153006 0.223997 16 1 0 -0.677164 1.131014 1.480607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7765562 3.2622469 2.3460321 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 225.4519343929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.518188044 A.U. after 14 cycles Convg = 0.3685D-08 -V/T = 2.0026 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 0.001121581 0.007050639 -0.001190662 2 1 -0.000222230 0.003128890 0.001123012 3 6 -0.006774598 -0.090716449 0.004773777 4 1 0.000371196 0.000905228 0.000975587 5 6 -0.004327236 0.031561422 -0.074264467 6 1 0.002721247 0.001819884 -0.001032016 7 1 0.013400699 0.000975527 -0.005595231 8 1 0.000163201 -0.000364254 -0.001113781 9 1 -0.000368457 -0.000420952 -0.000791456 10 6 -0.018974423 0.089445439 -0.022784973 11 1 -0.000301317 0.004961733 -0.003098125 12 6 0.018292701 -0.010162733 0.025017323 13 1 0.002377392 -0.002383860 -0.000579900 14 6 -0.005779565 -0.037458916 0.076664043 15 1 -0.000753237 0.002164038 0.002524231 16 1 -0.000946953 -0.000505636 -0.000627362 ------------------------------------------------------------------- Cartesian Forces: Max 0.090716449 RMS 0.025995236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040126303 RMS 0.008449787 Search for a saddle point. Step number 29 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 28 29 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 0 0 0 0 Eigenvalues --- -0.00761 0.00925 0.01126 0.01230 0.01501 Eigenvalues --- 0.01602 0.01723 0.01966 0.02213 0.02283 Eigenvalues --- 0.02407 0.02592 0.02785 0.02936 0.03728 Eigenvalues --- 0.04205 0.04914 0.05031 0.05954 0.06557 Eigenvalues --- 0.07977 0.08520 0.08758 0.09425 0.09860 Eigenvalues --- 0.12116 0.16747 0.21843 0.27763 0.30548 Eigenvalues --- 0.34126 0.37408 0.38945 0.39200 0.39934 Eigenvalues --- 0.40234 0.40329 0.40366 0.44836 0.51654 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D13 D14 D49 D51 D19 1 0.22161 0.21592 0.21423 0.21086 0.20296 D50 D45 D15 D47 D16 1 0.20015 0.18412 0.18093 0.18075 0.17884 RFO step: Lambda0=1.347273859D-03 Lambda=-5.06736230D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03061417 RMS(Int)= 0.00152363 Iteration 2 RMS(Cart)= 0.00116160 RMS(Int)= 0.00097008 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00097007 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097007 Iteration 1 RMS(Cart)= 0.00003544 RMS(Int)= 0.00004031 Iteration 2 RMS(Cart)= 0.00001818 RMS(Int)= 0.00004505 Iteration 3 RMS(Cart)= 0.00000934 RMS(Int)= 0.00005058 Iteration 4 RMS(Cart)= 0.00000481 RMS(Int)= 0.00005401 Iteration 5 RMS(Cart)= 0.00000248 RMS(Int)= 0.00005592 Iteration 6 RMS(Cart)= 0.00000128 RMS(Int)= 0.00005694 Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.00005748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03948 -0.00076 0.00000 -0.00187 -0.00187 2.03761 R2 2.52071 -0.01155 0.00000 -0.01821 -0.01817 2.50254 R3 2.84486 -0.00320 0.00000 -0.02233 -0.02220 2.82266 R4 7.22806 -0.00132 0.00000 0.01356 0.01350 7.24156 R5 1.99414 -0.00223 0.00000 0.00274 0.00240 1.99654 R6 2.03770 0.00002 0.00000 0.00024 0.00024 2.03794 R7 4.15740 0.03962 0.00000 0.00000 0.00001 4.15740 R8 3.86005 0.01823 0.00000 -0.00037 0.00000 3.86006 R9 4.04172 0.01819 0.00000 -0.09942 -0.09896 3.94276 R10 4.33077 0.00281 0.00000 -0.04704 -0.04763 4.28314 R11 2.04333 0.00075 0.00000 0.00135 0.00135 2.04468 R12 2.07292 0.00150 0.00000 -0.06460 -0.06417 2.00875 R13 4.15739 -0.04013 0.00000 0.00000 0.00001 4.15740 R14 5.20710 -0.01903 0.00000 0.05161 0.05155 5.25865 R15 5.25418 -0.02111 0.00000 0.01184 0.01129 5.26546 R16 2.03960 -0.00045 0.00000 -0.00091 -0.00091 2.03868 R17 1.99763 -0.00073 0.00000 -0.01687 -0.01721 1.98042 R18 2.56346 -0.03806 0.00000 -0.08121 -0.08163 2.48183 R19 2.03706 -0.00042 0.00000 0.00108 0.00108 2.03814 R20 2.83656 0.00138 0.00000 0.00231 0.00158 2.83813 R21 2.03315 0.01454 0.00000 0.01640 0.01626 2.04941 R22 2.04241 0.00067 0.00000 0.00052 0.00052 2.04293 A1 2.08676 0.00095 0.00000 -0.01753 -0.02135 2.06541 A2 2.03629 0.00303 0.00000 0.01882 0.01985 2.05614 A3 2.66635 -0.00547 0.00000 0.03210 0.02775 2.69409 A4 2.12139 -0.00354 0.00000 0.01965 0.01918 2.14057 A5 1.51040 0.00396 0.00000 0.01158 0.01106 1.52146 A6 2.15486 -0.00141 0.00000 -0.00726 -0.00662 2.14823 A7 2.07150 0.00354 0.00000 0.00631 0.00463 2.07613 A8 1.81039 -0.00214 0.00000 0.01379 0.01292 1.82331 A9 1.42052 0.00464 0.00000 0.02924 0.02868 1.44920 A10 1.99940 -0.00001 0.00000 -0.00846 -0.00779 1.99161 A11 1.74148 -0.01135 0.00000 -0.05041 -0.05015 1.69133 A12 1.93470 0.00322 0.00000 0.05295 0.05224 1.98694 A13 1.88011 0.00118 0.00000 0.05003 0.04973 1.92985 A14 1.87167 0.00146 0.00000 0.01990 0.01929 1.89096 A15 1.95502 -0.00236 0.00000 -0.01042 -0.01126 1.94376 A16 2.09509 -0.01243 0.00000 -0.05238 -0.05268 2.04241 A17 1.80937 0.00796 0.00000 -0.00478 -0.00461 1.80476 A18 1.89916 0.00326 0.00000 0.06608 0.06674 1.96590 A19 1.74247 -0.00410 0.00000 -0.03455 -0.03522 1.70725 A20 1.60709 -0.00537 0.00000 -0.01431 -0.01484 1.59225 A21 1.64923 0.00835 0.00000 0.04350 0.04425 1.69348 A22 2.06011 0.00290 0.00000 0.02505 0.02515 2.08526 A23 1.75937 -0.00363 0.00000 0.02035 0.01988 1.77925 A24 2.02155 0.00221 0.00000 0.01582 0.01559 2.03713 A25 1.64303 -0.01117 0.00000 0.00970 0.00931 1.65234 A26 1.99322 -0.00129 0.00000 -0.00916 -0.00944 1.98378 A27 2.06828 0.00272 0.00000 0.00075 -0.00058 2.06770 A28 2.17149 0.00153 0.00000 -0.01062 -0.01073 2.16076 A29 2.09206 -0.00028 0.00000 0.04444 0.04463 2.13668 A30 1.33935 -0.00519 0.00000 0.01082 0.01153 1.35088 A31 2.09758 -0.00683 0.00000 -0.00993 -0.00967 2.08791 A32 2.13448 0.00686 0.00000 0.03086 0.03044 2.16492 A33 2.02898 0.00015 0.00000 -0.01781 -0.01788 2.01110 A34 1.84232 0.00295 0.00000 -0.01306 -0.01301 1.82931 A35 1.72837 -0.00174 0.00000 -0.02684 -0.02684 1.70153 A36 2.21682 0.00351 0.00000 -0.02882 -0.02922 2.18760 A37 1.63460 0.00663 0.00000 0.04525 0.04524 1.67984 A38 1.60475 -0.00326 0.00000 -0.02906 -0.02904 1.57571 A39 2.05753 -0.00730 0.00000 0.01004 0.01051 2.06803 A40 1.94921 0.00144 0.00000 0.00093 -0.00012 1.94908 A41 1.93962 0.00039 0.00000 -0.00339 -0.00334 1.93628 A42 0.52647 -0.00623 0.00000 -0.01970 -0.01945 0.50702 D1 2.79186 0.00734 0.00000 -0.06223 -0.06046 2.73139 D2 0.02772 0.00060 0.00000 -0.03085 -0.02923 -0.00151 D3 -2.12705 -0.00419 0.00000 -0.11586 -0.11382 -2.24087 D4 -1.81449 -0.00317 0.00000 -0.10324 -0.10150 -1.91599 D5 -0.65504 0.00957 0.00000 0.02125 0.02076 -0.63428 D6 2.86401 0.00283 0.00000 0.05263 0.05199 2.91599 D7 0.70924 -0.00197 0.00000 -0.03238 -0.03260 0.67664 D8 1.02179 -0.00095 0.00000 -0.01976 -0.02028 1.00152 D9 -0.49249 0.00454 0.00000 0.03627 0.03551 -0.45698 D10 3.02656 -0.00220 0.00000 0.06765 0.06674 3.09330 D11 0.87179 -0.00699 0.00000 -0.01735 -0.01785 0.85394 D12 1.18435 -0.00598 0.00000 -0.00473 -0.00553 1.17882 D13 1.21304 -0.00169 0.00000 0.13327 0.13209 1.34513 D14 -1.04658 0.00831 0.00000 0.09596 0.09541 -0.95117 D15 3.07594 -0.00331 0.00000 0.08753 0.08587 -3.12137 D16 -1.63162 -0.00355 0.00000 0.05815 0.05813 -1.57350 D17 2.39194 0.00645 0.00000 0.02084 0.02145 2.41338 D18 0.23128 -0.00517 0.00000 0.01241 0.01191 0.24318 D19 2.91960 -0.00409 0.00000 0.14430 0.14958 3.06918 D20 0.05187 -0.00174 0.00000 -0.02791 -0.02901 0.02285 D21 1.28091 -0.00440 0.00000 -0.03010 -0.02984 1.25107 D22 -2.22410 0.00280 0.00000 -0.05742 -0.05726 -2.28137 D23 -0.22165 -0.00243 0.00000 -0.03162 -0.03110 -0.25275 D24 2.54589 0.00432 0.00000 0.02519 0.02505 2.57093 D25 -1.45623 0.00686 0.00000 0.06159 0.06154 -1.39469 D26 0.30402 -0.00057 0.00000 -0.02451 -0.02555 0.27847 D27 2.58509 0.00198 0.00000 0.01190 0.01095 2.59603 D28 2.64427 0.00410 0.00000 0.02228 0.02196 2.66622 D29 -1.66890 0.00156 0.00000 0.00681 0.00757 -1.66133 D30 -1.01135 -0.00122 0.00000 -0.00273 -0.00179 -1.01313 D31 1.00675 0.00058 0.00000 -0.01610 -0.01556 0.99120 D32 1.00803 -0.00275 0.00000 -0.02761 -0.02701 0.98101 D33 3.02613 -0.00094 0.00000 -0.04098 -0.04078 2.98534 D34 -2.25158 -0.00491 0.00000 -0.06656 -0.06666 -2.31824 D35 0.65694 -0.00399 0.00000 -0.05283 -0.05347 0.60347 D36 0.02435 -0.00226 0.00000 -0.01458 -0.01464 0.00972 D37 2.93287 -0.00133 0.00000 -0.00085 -0.00145 2.93143 D38 2.81076 0.00762 0.00000 -0.08134 -0.08091 2.72986 D39 -0.56391 0.00855 0.00000 -0.06761 -0.06772 -0.63162 D40 1.13633 0.00058 0.00000 -0.00224 -0.00255 1.13378 D41 1.19908 -0.00033 0.00000 -0.02625 -0.02573 1.17335 D42 -3.00199 0.00556 0.00000 0.02910 0.02939 -2.97260 D43 -0.72449 0.00052 0.00000 0.03478 0.03459 -0.68990 D44 0.26153 -0.00195 0.00000 0.03834 0.03852 0.30005 D45 0.32428 -0.00286 0.00000 0.01433 0.01534 0.33962 D46 2.40640 0.00302 0.00000 0.06967 0.07046 2.47686 D47 -1.59928 -0.00201 0.00000 0.07536 0.07566 -1.52363 D48 -3.10456 -0.00199 0.00000 0.05223 0.05186 -3.05270 D49 -3.04181 -0.00290 0.00000 0.02822 0.02868 -3.01312 D50 -0.95969 0.00299 0.00000 0.08357 0.08380 -0.87589 D51 1.31781 -0.00205 0.00000 0.08926 0.08900 1.40681 D52 0.18278 0.00308 0.00000 -0.02527 -0.02566 0.15712 D53 -2.18653 -0.00230 0.00000 -0.03154 -0.03308 -2.21961 D54 1.81477 0.00220 0.00000 -0.03913 -0.03965 1.77512 Item Value Threshold Converged? Maximum Force 0.026886 0.000450 NO RMS Force 0.003278 0.000300 NO Maximum Displacement 0.105924 0.001800 NO RMS Displacement 0.030634 0.001200 NO Predicted change in Energy=-1.990562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157189 -0.382410 -0.129212 2 1 0 0.296165 -1.024341 0.725919 3 6 0 1.197467 -0.146890 -0.914125 4 1 0 1.102756 0.146402 -1.924696 5 6 0 -1.107600 0.408206 -0.208803 6 1 0 -1.078421 1.266049 0.449962 7 1 0 -2.020205 -0.132084 -0.136826 8 1 0 2.145884 -0.600679 -0.674136 9 1 0 2.232321 2.536040 -1.179852 10 6 0 1.276821 2.045533 -1.078441 11 1 0 1.070863 1.723395 -0.102684 12 6 0 0.351772 2.284204 -1.979635 13 1 0 0.565724 2.951386 -2.799595 14 6 0 -0.914694 1.488459 -2.115590 15 1 0 -1.830888 2.012761 -2.364261 16 1 0 -0.777882 0.626030 -2.752940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078257 0.000000 3 C 1.324288 2.066884 0.000000 4 H 2.097023 3.007821 1.056524 0.000000 5 C 1.493686 2.212792 2.473650 2.810428 0.000000 6 H 2.139998 2.685429 3.006127 3.413231 1.081997 7 H 2.191749 2.627931 3.310261 3.609282 1.062987 8 H 2.073521 2.358199 1.078431 1.791688 3.437955 9 H 3.731939 4.478501 2.887844 2.746103 4.077461 10 C 2.837167 3.693443 2.200003 2.086420 3.020360 11 H 2.295630 2.972674 2.042653 2.409908 2.546897 12 C 3.251578 4.274293 2.785809 2.266538 2.963947 13 H 4.290925 5.320555 3.681495 2.986936 3.997497 14 C 2.931686 3.981773 2.929011 2.430568 2.199999 15 H 3.832067 4.826754 3.992232 3.504680 2.782758 16 H 2.962307 3.997469 2.807249 2.110173 2.574645 6 7 8 9 10 6 H 0.000000 7 H 1.784952 0.000000 8 H 3.891582 4.226650 0.000000 9 H 3.902587 5.127452 3.178399 0.000000 10 C 2.913894 4.061900 2.814457 1.078824 0.000000 11 H 2.265835 3.605367 2.623651 1.780356 1.047995 12 C 2.997505 3.854954 3.639466 2.059014 1.313328 13 H 4.012878 4.825469 4.430761 2.360853 2.070894 14 C 2.580374 2.786363 3.976106 3.446264 2.487719 15 H 3.007264 3.098010 5.049881 4.264542 3.363371 16 H 3.280020 2.993686 3.791391 3.896674 3.006783 11 12 13 14 15 11 H 0.000000 12 C 2.086754 0.000000 13 H 3.006070 1.078536 0.000000 14 C 2.837150 1.501876 2.190811 0.000000 15 H 3.690342 2.232851 2.610418 1.084501 0.000000 16 H 3.412613 2.150270 2.686025 1.081072 1.784073 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 1.624176 -0.156561 0.033089 2 1 0 2.627464 -0.418038 -0.263019 3 6 0 0.870578 -1.090331 0.593360 4 1 0 0.052143 -0.869407 1.223915 5 6 0 1.068608 1.140401 -0.457148 6 1 0 0.761796 1.071691 -1.492456 7 1 0 1.636786 2.015997 -0.256037 8 1 0 1.280986 -2.077673 0.733831 9 1 0 -1.546409 -1.977464 -0.714621 10 6 0 -0.996717 -1.060593 -0.569541 11 1 0 -0.145328 -0.980274 -1.175328 12 6 0 -1.623871 -0.030090 -0.050337 13 1 0 -2.662254 -0.121918 0.226371 14 6 0 -0.936599 1.209947 0.445240 15 1 0 -1.412029 2.169180 0.272093 16 1 0 -0.630201 1.111261 1.477276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8418360 3.2786854 2.3488966 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 226.6285989572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.517293782 A.U. after 13 cycles Convg = 0.9516D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490131 0.000390171 0.004196170 2 1 -0.002428114 0.004055920 0.003942865 3 6 0.000624302 -0.088828715 -0.006368326 4 1 0.001914415 0.000082823 0.002251758 5 6 0.019057749 0.042015519 -0.073335914 6 1 -0.002355089 -0.000573781 -0.000315626 7 1 -0.010833620 -0.003925578 -0.002295063 8 1 0.000340055 0.000465775 -0.000111822 9 1 0.000880325 -0.000883095 -0.000461112 10 6 0.012827555 0.087981508 0.010291109 11 1 0.000603856 -0.002968560 0.004735600 12 6 -0.018285423 0.001708201 -0.018991534 13 1 0.001741534 -0.003118744 -0.002500834 14 6 -0.009335164 -0.036645132 0.075325958 15 1 0.005009310 -0.000074284 0.004639034 16 1 -0.000251823 0.000317973 -0.001002263 ------------------------------------------------------------------- Cartesian Forces: Max 0.088828715 RMS 0.025641957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037237940 RMS 0.007548714 Search for a saddle point. Step number 30 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 29 30 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 0 0 0 0 0 Eigenvalues --- -0.00573 0.00715 0.01106 0.01190 0.01487 Eigenvalues --- 0.01599 0.01711 0.01933 0.02236 0.02268 Eigenvalues --- 0.02369 0.02507 0.02781 0.02930 0.03674 Eigenvalues --- 0.04236 0.04871 0.05027 0.05984 0.06615 Eigenvalues --- 0.08061 0.08512 0.08780 0.09037 0.10120 Eigenvalues --- 0.12080 0.16651 0.22712 0.28161 0.30665 Eigenvalues --- 0.34258 0.37829 0.38950 0.39336 0.39952 Eigenvalues --- 0.40257 0.40329 0.40369 0.46087 0.51891 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D13 D19 D51 D50 D49 1 0.28701 0.25121 0.24415 0.21106 0.20675 D14 D16 D47 R9 D15 1 0.20507 0.20227 0.19355 -0.19047 0.17519 RFO step: Lambda0=1.489110521D-03 Lambda=-3.68846148D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.03585577 RMS(Int)= 0.00206338 Iteration 2 RMS(Cart)= 0.00144669 RMS(Int)= 0.00123499 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00123498 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123498 Iteration 1 RMS(Cart)= 0.00010332 RMS(Int)= 0.00014335 Iteration 2 RMS(Cart)= 0.00005805 RMS(Int)= 0.00016003 Iteration 3 RMS(Cart)= 0.00003261 RMS(Int)= 0.00018133 Iteration 4 RMS(Cart)= 0.00001832 RMS(Int)= 0.00019583 Iteration 5 RMS(Cart)= 0.00001029 RMS(Int)= 0.00020459 Iteration 6 RMS(Cart)= 0.00000578 RMS(Int)= 0.00020967 Iteration 7 RMS(Cart)= 0.00000325 RMS(Int)= 0.00021257 Iteration 8 RMS(Cart)= 0.00000183 RMS(Int)= 0.00021421 Iteration 9 RMS(Cart)= 0.00000103 RMS(Int)= 0.00021513 Iteration 10 RMS(Cart)= 0.00000058 RMS(Int)= 0.00021566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03761 0.00040 0.00000 0.00001 0.00001 2.03762 R2 2.50254 -0.00077 0.00000 0.02461 0.02474 2.52728 R3 2.82266 0.00164 0.00000 -0.01927 -0.01848 2.80418 R4 7.24156 0.00244 0.00000 0.05184 0.05113 7.29268 R5 1.99654 0.00086 0.00000 -0.00563 -0.00495 1.99159 R6 2.03794 0.00008 0.00000 0.00050 0.00050 2.03844 R7 4.15740 0.03542 0.00000 0.00000 -0.00001 4.15740 R8 3.86006 0.01817 0.00000 -0.02615 -0.02536 3.83469 R9 3.94276 0.01984 0.00000 -0.13422 -0.13361 3.80916 R10 4.28314 0.00871 0.00000 -0.02712 -0.02663 4.25651 R11 2.04468 -0.00071 0.00000 -0.00062 -0.00062 2.04406 R12 2.00875 0.02086 0.00000 0.05585 0.05733 2.06608 R13 4.15740 -0.03724 0.00000 0.00000 0.00000 4.15739 R14 5.25865 -0.02060 0.00000 0.05854 0.05809 5.31674 R15 5.26546 -0.01656 0.00000 -0.01643 -0.01839 5.24707 R16 2.03868 0.00042 0.00000 0.00205 0.00205 2.04073 R17 1.98042 0.00555 0.00000 0.01347 0.01410 1.99453 R18 2.48183 0.00725 0.00000 0.06176 0.06104 2.54287 R19 2.03814 0.00032 0.00000 -0.00108 -0.00108 2.03706 R20 2.83813 -0.00249 0.00000 -0.02950 -0.02824 2.80989 R21 2.04941 0.00539 0.00000 -0.03194 -0.03104 2.01837 R22 2.04293 0.00031 0.00000 0.00241 0.00241 2.04534 A1 2.06541 0.00281 0.00000 0.04334 0.04130 2.10671 A2 2.05614 0.00267 0.00000 -0.03185 -0.03104 2.02510 A3 2.69409 -0.00668 0.00000 -0.03920 -0.04102 2.65307 A4 2.14057 -0.00542 0.00000 0.00294 0.00189 2.14246 A5 1.52146 0.00371 0.00000 0.00259 0.00137 1.52283 A6 2.14823 -0.00563 0.00000 0.01999 0.01700 2.16523 A7 2.07613 0.00490 0.00000 -0.00414 -0.00426 2.07187 A8 1.82331 -0.00285 0.00000 -0.01609 -0.01485 1.80846 A9 1.44920 0.00201 0.00000 -0.01046 -0.00927 1.43992 A10 1.99161 0.00307 0.00000 -0.00584 -0.00327 1.98834 A11 1.69133 -0.00775 0.00000 -0.05655 -0.05672 1.63461 A12 1.98694 0.00033 0.00000 0.05740 0.05644 2.04338 A13 1.92985 -0.00130 0.00000 0.04755 0.04713 1.97697 A14 1.89096 0.00796 0.00000 0.06593 0.06503 1.95598 A15 1.94376 0.00028 0.00000 -0.00260 -0.00319 1.94056 A16 2.04241 -0.00668 0.00000 0.05403 0.05220 2.09461 A17 1.80476 0.01065 0.00000 0.02542 0.02492 1.82969 A18 1.96590 -0.00253 0.00000 0.02643 0.02404 1.98994 A19 1.70725 -0.00233 0.00000 -0.09428 -0.09387 1.61338 A20 1.59225 -0.00403 0.00000 -0.07251 -0.07283 1.51942 A21 1.69348 0.00172 0.00000 -0.03780 -0.03673 1.65674 A22 2.08526 0.00173 0.00000 -0.00662 -0.00596 2.07930 A23 1.77925 -0.00786 0.00000 0.01750 0.01593 1.79518 A24 2.03713 0.00290 0.00000 -0.02456 -0.02382 2.01331 A25 1.65234 -0.00987 0.00000 -0.00435 -0.00529 1.64705 A26 1.98378 -0.00070 0.00000 -0.00157 -0.00123 1.98255 A27 2.06770 0.00527 0.00000 -0.00970 -0.00969 2.05801 A28 2.16076 0.00044 0.00000 0.01373 0.01367 2.17443 A29 2.13668 0.00070 0.00000 0.04251 0.04233 2.17902 A30 1.35088 -0.00377 0.00000 0.03927 0.03816 1.38905 A31 2.08791 -0.00337 0.00000 0.00844 0.00797 2.09588 A32 2.16492 0.00173 0.00000 -0.00914 -0.00831 2.15661 A33 2.01110 0.00182 0.00000 0.00781 0.00683 2.01793 A34 1.82931 0.00563 0.00000 -0.00013 -0.00024 1.82907 A35 1.70153 -0.00264 0.00000 -0.06618 -0.06697 1.63456 A36 2.18760 0.01009 0.00000 0.01513 0.01498 2.20258 A37 1.67984 0.00342 0.00000 0.02312 0.02434 1.70418 A38 1.57571 -0.00330 0.00000 -0.03883 -0.03893 1.53678 A39 2.06803 -0.01115 0.00000 -0.02025 -0.02216 2.04587 A40 1.94908 0.00136 0.00000 -0.01132 -0.01094 1.93815 A41 1.93628 0.00214 0.00000 0.03661 0.03797 1.97426 A42 0.50702 -0.00577 0.00000 -0.02803 -0.02913 0.47789 D1 2.73139 0.00874 0.00000 0.01266 0.00993 2.74133 D2 -0.00151 0.00116 0.00000 -0.01487 -0.01784 -0.01935 D3 -2.24087 -0.00045 0.00000 -0.07604 -0.07902 -2.31989 D4 -1.91599 0.00122 0.00000 -0.06334 -0.06641 -1.98240 D5 -0.63428 0.00943 0.00000 0.08448 0.08518 -0.54910 D6 2.91599 0.00185 0.00000 0.05695 0.05741 2.97341 D7 0.67664 0.00024 0.00000 -0.00422 -0.00377 0.67287 D8 1.00152 0.00190 0.00000 0.00848 0.00884 1.01036 D9 -0.45698 0.00669 0.00000 0.08071 0.08165 -0.37533 D10 3.09330 -0.00089 0.00000 0.05318 0.05388 -3.13601 D11 0.85394 -0.00250 0.00000 -0.00799 -0.00730 0.84664 D12 1.17882 -0.00084 0.00000 0.00471 0.00531 1.18413 D13 1.34513 -0.00240 0.00000 0.17113 0.17175 1.51688 D14 -0.95117 0.00759 0.00000 0.08181 0.08192 -0.86925 D15 -3.12137 0.00000 0.00000 0.07571 0.07631 -3.04506 D16 -1.57350 -0.00311 0.00000 0.09057 0.09115 -1.48234 D17 2.41338 0.00689 0.00000 0.00125 0.00132 2.41471 D18 0.24318 -0.00071 0.00000 -0.00485 -0.00429 0.23890 D19 3.06918 -0.00144 0.00000 0.13490 0.12769 -3.08632 D20 0.02285 0.00128 0.00000 -0.01403 -0.01328 0.00957 D21 1.25107 -0.00748 0.00000 -0.10745 -0.10934 1.14173 D22 -2.28137 0.00028 0.00000 -0.08113 -0.08324 -2.36460 D23 -0.25275 -0.00445 0.00000 -0.06002 -0.06141 -0.31417 D24 2.57093 0.00439 0.00000 0.01912 0.01931 2.59024 D25 -1.39469 0.00561 0.00000 0.01701 0.01619 -1.37849 D26 0.27847 0.00003 0.00000 -0.00436 -0.00534 0.27313 D27 2.59603 0.00125 0.00000 -0.00646 -0.00846 2.58757 D28 2.66622 0.00386 0.00000 0.03434 0.03404 2.70026 D29 -1.66133 0.00378 0.00000 0.06764 0.06917 -1.59216 D30 -1.01313 -0.00378 0.00000 0.00696 0.00646 -1.00667 D31 0.99120 -0.00175 0.00000 -0.02848 -0.02743 0.96377 D32 0.98101 -0.00149 0.00000 -0.01971 -0.02116 0.95986 D33 2.98534 0.00054 0.00000 -0.05515 -0.05505 2.93029 D34 -2.31824 -0.00161 0.00000 -0.04225 -0.04240 -2.36064 D35 0.60347 -0.00043 0.00000 -0.00115 -0.00121 0.60226 D36 0.00972 -0.00240 0.00000 -0.04271 -0.04349 -0.03377 D37 2.93143 -0.00123 0.00000 -0.00160 -0.00230 2.92913 D38 2.72986 0.01168 0.00000 -0.03644 -0.03623 2.69363 D39 -0.63162 0.01286 0.00000 0.00466 0.00496 -0.62666 D40 1.13378 -0.00144 0.00000 -0.02571 -0.02619 1.10758 D41 1.17335 0.00132 0.00000 0.00032 -0.00017 1.17318 D42 -2.97260 0.00476 0.00000 0.03086 0.02990 -2.94270 D43 -0.68990 -0.00165 0.00000 0.05404 0.05354 -0.63635 D44 0.30005 -0.00274 0.00000 -0.00196 -0.00205 0.29799 D45 0.33962 0.00002 0.00000 0.02407 0.02397 0.36359 D46 2.47686 0.00346 0.00000 0.05461 0.05404 2.53090 D47 -1.52363 -0.00295 0.00000 0.07779 0.07768 -1.44594 D48 -3.05270 -0.00221 0.00000 0.03770 0.03769 -3.01501 D49 -3.01312 0.00055 0.00000 0.06373 0.06371 -2.94941 D50 -0.87589 0.00399 0.00000 0.09427 0.09379 -0.78210 D51 1.40681 -0.00241 0.00000 0.11745 0.11743 1.52424 D52 0.15712 0.00404 0.00000 -0.00862 -0.00854 0.14858 D53 -2.21961 -0.00456 0.00000 -0.03512 -0.03435 -2.25396 D54 1.77512 0.00209 0.00000 -0.03683 -0.03578 1.73935 Item Value Threshold Converged? Maximum Force 0.017271 0.000450 NO RMS Force 0.002511 0.000300 NO Maximum Displacement 0.144711 0.001800 NO RMS Displacement 0.035699 0.001200 NO Predicted change in Energy=-1.339070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169570 -0.383803 -0.115027 2 1 0 0.242660 -1.065278 0.717381 3 6 0 1.224727 -0.153659 -0.903860 4 1 0 1.155290 0.199970 -1.894234 5 6 0 -1.087798 0.398797 -0.207447 6 1 0 -1.025227 1.309140 0.373384 7 1 0 -2.053914 -0.108221 -0.137360 8 1 0 2.156453 -0.649300 -0.680674 9 1 0 2.224840 2.536260 -1.193231 10 6 0 1.273285 2.038955 -1.077329 11 1 0 1.089717 1.702085 -0.094063 12 6 0 0.316791 2.288316 -1.990375 13 1 0 0.500767 2.989830 -2.787899 14 6 0 -0.932655 1.491223 -2.110741 15 1 0 -1.820673 2.014204 -2.391277 16 1 0 -0.766560 0.593539 -2.692160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078264 0.000000 3 C 1.337378 2.103313 0.000000 4 H 2.116132 3.042085 1.053905 0.000000 5 C 1.483906 2.183791 2.477493 2.813579 0.000000 6 H 2.128883 2.713620 2.972108 3.335717 1.081667 7 H 2.240608 2.630740 3.367354 3.671591 1.093325 8 H 2.082823 2.406283 1.078696 1.787824 3.442037 9 H 3.730071 4.533272 2.884376 2.663380 4.063753 10 C 2.830895 3.730875 2.200001 2.015718 3.003585 11 H 2.279921 3.005702 2.029232 2.345478 2.540273 12 C 3.267847 4.310920 2.822783 2.252446 2.953300 13 H 4.316866 5.366331 3.735672 3.001725 3.986944 14 C 2.951863 3.989403 2.969258 2.464493 2.199998 15 H 3.859121 4.837800 4.023245 3.520632 2.813496 16 H 2.910868 3.923668 2.778767 2.117803 2.512950 6 7 8 9 10 6 H 0.000000 7 H 1.824272 0.000000 8 H 3.881960 4.279620 0.000000 9 H 3.810912 5.139638 3.227257 0.000000 10 C 2.814313 4.069908 2.857278 1.079909 0.000000 11 H 2.201341 3.627878 2.647839 1.786764 1.055457 12 C 2.889145 3.846725 3.705302 2.082683 1.345628 13 H 3.891926 4.811410 4.519399 2.391887 2.104043 14 C 2.492510 2.776630 4.021134 3.450175 2.496822 15 H 2.961959 3.104711 5.083104 4.251356 3.361495 16 H 3.158569 2.945633 3.759619 3.869035 2.976218 11 12 13 14 15 11 H 0.000000 12 C 2.130042 0.000000 13 H 3.043337 1.077967 0.000000 14 C 2.863816 1.486930 2.181528 0.000000 15 H 3.720884 2.191942 2.549164 1.068075 0.000000 16 H 3.380051 2.130357 2.712470 1.082346 1.794429 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 1.635325 -0.101446 0.016753 2 1 0 2.669850 -0.252704 -0.246937 3 6 0 0.925143 -1.081737 0.585305 4 1 0 0.062548 -0.923125 1.169675 5 6 0 1.022276 1.165808 -0.452517 6 1 0 0.624054 1.060541 -1.452688 7 1 0 1.529257 2.117768 -0.273347 8 1 0 1.402104 -2.033572 0.758808 9 1 0 -1.475677 -2.029837 -0.701861 10 6 0 -0.950513 -1.096297 -0.564349 11 1 0 -0.090875 -1.002115 -1.169446 12 6 0 -1.631806 -0.061681 -0.038875 13 1 0 -2.677040 -0.169373 0.201754 14 6 0 -0.985732 1.186669 0.446070 15 1 0 -1.520969 2.100203 0.305488 16 1 0 -0.611411 1.064311 1.454229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8358519 3.2695099 2.3310997 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 226.1616721239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.514849092 A.U. after 14 cycles Convg = 0.5046D-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 0.003081234 -0.004174273 -0.009893142 2 1 0.003166474 0.002784270 0.001299755 3 6 -0.008033169 -0.089558828 0.007660922 4 1 -0.000114058 -0.004090399 0.000676340 5 6 -0.002431896 0.046098802 -0.071653479 6 1 -0.005834629 -0.003152716 0.004126410 7 1 0.012074692 0.004188284 0.000748906 8 1 0.000399053 0.001458793 0.001223385 9 1 -0.000063412 -0.000697939 -0.000197705 10 6 -0.010117849 0.093840036 -0.011805740 11 1 -0.000150872 0.001076045 -0.002124100 12 6 0.008561235 -0.001815810 0.012178760 13 1 0.003854506 -0.002878473 -0.001699012 14 6 0.006172773 -0.047036329 0.071452607 15 1 -0.007222365 0.001788579 0.001415789 16 1 -0.003341718 0.002169956 -0.003409695 ------------------------------------------------------------------- Cartesian Forces: Max 0.093840036 RMS 0.026038883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038916689 RMS 0.007825954 Search for a saddle point. Step number 31 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 30 31 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 0 0 0 0 0 0 Eigenvalues --- -0.00516 0.00607 0.01130 0.01220 0.01486 Eigenvalues --- 0.01596 0.01715 0.01915 0.02191 0.02252 Eigenvalues --- 0.02346 0.02589 0.02896 0.03385 0.03617 Eigenvalues --- 0.04209 0.04824 0.05319 0.05975 0.06665 Eigenvalues --- 0.08076 0.08362 0.08570 0.08679 0.10195 Eigenvalues --- 0.12095 0.16188 0.23512 0.28474 0.30940 Eigenvalues --- 0.34259 0.38030 0.38952 0.39433 0.39962 Eigenvalues --- 0.40267 0.40328 0.40367 0.46634 0.52367 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D19 D13 D15 D14 D3 1 0.31262 0.23199 0.22844 0.22186 -0.21272 D51 D4 R9 D49 D50 1 0.20583 -0.19103 -0.18567 0.17575 0.16630 RFO step: Lambda0=1.648937014D-03 Lambda=-4.13448267D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 1.000 Iteration 1 RMS(Cart)= 0.04487600 RMS(Int)= 0.00357635 Iteration 2 RMS(Cart)= 0.00194098 RMS(Int)= 0.00275352 Iteration 3 RMS(Cart)= 0.00001690 RMS(Int)= 0.00275346 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00275346 Iteration 1 RMS(Cart)= 0.00008172 RMS(Int)= 0.00011624 Iteration 2 RMS(Cart)= 0.00004605 RMS(Int)= 0.00012976 Iteration 3 RMS(Cart)= 0.00002597 RMS(Int)= 0.00014705 Iteration 4 RMS(Cart)= 0.00001465 RMS(Int)= 0.00015887 Iteration 5 RMS(Cart)= 0.00000827 RMS(Int)= 0.00016604 Iteration 6 RMS(Cart)= 0.00000467 RMS(Int)= 0.00017021 Iteration 7 RMS(Cart)= 0.00000264 RMS(Int)= 0.00017259 Iteration 8 RMS(Cart)= 0.00000149 RMS(Int)= 0.00017395 Iteration 9 RMS(Cart)= 0.00000084 RMS(Int)= 0.00017472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03762 -0.00054 0.00000 0.00024 0.00024 2.03786 R2 2.52728 -0.01457 0.00000 -0.02543 -0.02488 2.50240 R3 2.80418 0.00490 0.00000 0.00014 0.00294 2.80711 R4 7.29268 0.00040 0.00000 -0.05387 -0.05578 7.23690 R5 1.99159 0.00008 0.00000 -0.02079 -0.01950 1.97209 R6 2.03844 -0.00007 0.00000 0.00204 0.00204 2.04048 R7 4.15740 0.03892 0.00000 0.00000 0.00000 4.15740 R8 3.83469 0.01801 0.00000 0.00401 0.00383 3.83853 R9 3.80916 0.02101 0.00000 -0.08803 -0.08494 3.72422 R10 4.25651 0.00392 0.00000 -0.08010 -0.07735 4.17915 R11 2.04406 -0.00078 0.00000 -0.00554 -0.00554 2.03852 R12 2.06608 -0.00090 0.00000 -0.04600 -0.04435 2.02173 R13 4.15739 -0.03694 0.00000 0.00000 0.00000 4.15740 R14 5.31674 -0.01825 0.00000 0.04235 0.04379 5.36053 R15 5.24707 -0.01776 0.00000 0.02935 0.02713 5.27420 R16 2.04073 -0.00036 0.00000 0.00007 0.00007 2.04080 R17 1.99453 0.00094 0.00000 -0.00758 -0.00842 1.98611 R18 2.54287 -0.02368 0.00000 -0.03118 -0.03498 2.50788 R19 2.03706 0.00004 0.00000 0.00112 0.00112 2.03818 R20 2.80989 0.00422 0.00000 -0.00484 -0.00844 2.80146 R21 2.01837 0.01898 0.00000 0.05071 0.05095 2.06932 R22 2.04534 -0.00048 0.00000 -0.00394 -0.00394 2.04140 A1 2.10671 -0.00318 0.00000 -0.07708 -0.07919 2.02751 A2 2.02510 0.00438 0.00000 0.03259 0.03554 2.06064 A3 2.65307 -0.00223 0.00000 0.04074 0.02264 2.67571 A4 2.14246 -0.00121 0.00000 0.05363 0.05006 2.19252 A5 1.52283 0.00547 0.00000 0.02934 0.02728 1.55011 A6 2.16523 -0.00283 0.00000 0.02399 0.02149 2.18672 A7 2.07187 0.00293 0.00000 -0.00671 -0.00625 2.06563 A8 1.80846 -0.00211 0.00000 -0.04419 -0.04337 1.76509 A9 1.43992 0.00402 0.00000 -0.03573 -0.03534 1.40458 A10 1.98834 0.00179 0.00000 -0.00545 -0.00365 1.98469 A11 1.63461 -0.00993 0.00000 -0.03882 -0.03876 1.59586 A12 2.04338 0.00180 0.00000 0.06541 0.06397 2.10735 A13 1.97697 0.00004 0.00000 0.05118 0.05037 2.02734 A14 1.95598 0.00309 0.00000 0.03068 0.02779 1.98378 A15 1.94056 0.00291 0.00000 0.05587 0.05610 1.99667 A16 2.09461 -0.01257 0.00000 -0.04927 -0.04937 2.04523 A17 1.82969 0.00389 0.00000 -0.05756 -0.05784 1.77184 A18 1.98994 -0.00170 0.00000 -0.03865 -0.03959 1.95035 A19 1.61338 0.00154 0.00000 0.08165 0.08124 1.69462 A20 1.51942 -0.00116 0.00000 0.07725 0.07711 1.59653 A21 1.65674 0.00876 0.00000 0.03327 0.03288 1.68963 A22 2.07930 0.00255 0.00000 -0.02332 -0.02308 2.05623 A23 1.79518 -0.00558 0.00000 -0.01226 -0.01195 1.78323 A24 2.01331 0.00292 0.00000 -0.04324 -0.04296 1.97036 A25 1.64705 -0.01182 0.00000 0.00522 0.00416 1.65121 A26 1.98255 -0.00101 0.00000 -0.00957 -0.00896 1.97359 A27 2.05801 0.00383 0.00000 0.00969 0.00905 2.06706 A28 2.17443 0.00144 0.00000 0.01490 0.01384 2.18827 A29 2.17902 0.00027 0.00000 -0.01329 -0.01304 2.16598 A30 1.38905 -0.00663 0.00000 0.02421 0.02255 1.41159 A31 2.09588 -0.00624 0.00000 -0.01995 -0.02009 2.07579 A32 2.15661 0.00364 0.00000 0.00598 0.00522 2.16183 A33 2.01793 0.00266 0.00000 0.01542 0.01622 2.03415 A34 1.82907 0.00425 0.00000 -0.03342 -0.03309 1.79598 A35 1.63456 0.00047 0.00000 -0.00479 -0.00415 1.63041 A36 2.20258 0.00384 0.00000 -0.05015 -0.04899 2.15359 A37 1.70418 0.00379 0.00000 0.01725 0.01806 1.72224 A38 1.53678 -0.00113 0.00000 -0.01034 -0.01032 1.52647 A39 2.04587 -0.00742 0.00000 0.01736 0.01736 2.06323 A40 1.93815 0.00260 0.00000 0.03766 0.03636 1.97451 A41 1.97426 0.00017 0.00000 -0.02638 -0.02666 1.94759 A42 0.47789 -0.00515 0.00000 -0.01858 -0.01732 0.46057 D1 2.74133 0.00652 0.00000 -0.05045 -0.04284 2.69849 D2 -0.01935 0.00003 0.00000 -0.08644 -0.08088 -0.10023 D3 -2.31989 -0.00287 0.00000 -0.13059 -0.12399 -2.44388 D4 -1.98240 -0.00243 0.00000 -0.12517 -0.11922 -2.10162 D5 -0.54910 0.00684 0.00000 0.02789 0.02815 -0.52095 D6 2.97341 0.00035 0.00000 -0.00811 -0.00990 2.96351 D7 0.67287 -0.00255 0.00000 -0.05225 -0.05300 0.61987 D8 1.01036 -0.00211 0.00000 -0.04683 -0.04824 0.96212 D9 -0.37533 0.00512 0.00000 0.10114 0.10269 -0.27263 D10 -3.13601 -0.00136 0.00000 0.06514 0.06465 -3.07136 D11 0.84664 -0.00427 0.00000 0.02100 0.02154 0.86819 D12 1.18413 -0.00383 0.00000 0.02642 0.02631 1.21044 D13 1.51688 -0.00556 0.00000 0.05895 0.05744 1.57432 D14 -0.86925 0.00841 0.00000 0.11072 0.11083 -0.75842 D15 -3.04506 -0.00120 0.00000 0.14386 0.13995 -2.90511 D16 -1.48234 -0.00529 0.00000 -0.00710 -0.00575 -1.48809 D17 2.41471 0.00868 0.00000 0.04468 0.04765 2.46235 D18 0.23890 -0.00093 0.00000 0.07782 0.07677 0.31567 D19 -3.08632 -0.00410 0.00000 0.21715 0.23055 -2.85576 D20 0.00957 -0.00143 0.00000 -0.06636 -0.06954 -0.05997 D21 1.14173 -0.00386 0.00000 -0.12488 -0.12558 1.01616 D22 -2.36460 0.00263 0.00000 -0.09104 -0.08989 -2.45449 D23 -0.31417 -0.00207 0.00000 -0.05529 -0.05438 -0.36855 D24 2.59024 0.00329 0.00000 0.01048 0.00930 2.59954 D25 -1.37849 0.00540 0.00000 -0.00690 -0.00753 -1.38602 D26 0.27313 -0.00026 0.00000 0.00792 0.00764 0.28077 D27 2.58757 0.00184 0.00000 -0.00946 -0.00918 2.57839 D28 2.70026 0.00380 0.00000 0.03377 0.03477 2.73503 D29 -1.59216 0.00257 0.00000 0.06766 0.06813 -1.52403 D30 -1.00667 -0.00448 0.00000 -0.08035 -0.07736 -1.08403 D31 0.96377 -0.00084 0.00000 -0.04836 -0.04643 0.91734 D32 0.95986 -0.00036 0.00000 -0.00603 -0.00608 0.95378 D33 2.93029 0.00329 0.00000 0.02596 0.02486 2.95515 D34 -2.36064 -0.00376 0.00000 0.00187 0.00115 -2.35949 D35 0.60226 -0.00313 0.00000 0.01333 0.01224 0.61449 D36 -0.03377 -0.00234 0.00000 -0.03431 -0.03465 -0.06842 D37 2.92913 -0.00172 0.00000 -0.02285 -0.02357 2.90555 D38 2.69363 0.00982 0.00000 0.00701 0.00646 2.70009 D39 -0.62666 0.01045 0.00000 0.01848 0.01754 -0.60912 D40 1.10758 0.00209 0.00000 0.04569 0.04485 1.15244 D41 1.17318 0.00171 0.00000 0.04200 0.03997 1.21315 D42 -2.94270 0.00317 0.00000 0.03613 0.03628 -2.90641 D43 -0.63635 -0.00116 0.00000 0.05303 0.05293 -0.58342 D44 0.29799 -0.00010 0.00000 0.03572 0.03541 0.33341 D45 0.36359 -0.00049 0.00000 0.03203 0.03053 0.39412 D46 2.53090 0.00098 0.00000 0.02616 0.02684 2.55774 D47 -1.44594 -0.00335 0.00000 0.04306 0.04349 -1.40245 D48 -3.01501 -0.00035 0.00000 0.04343 0.04287 -2.97214 D49 -2.94941 -0.00073 0.00000 0.03974 0.03798 -2.91142 D50 -0.78210 0.00073 0.00000 0.03386 0.03430 -0.74780 D51 1.52424 -0.00360 0.00000 0.05077 0.05095 1.57519 D52 0.14858 0.00060 0.00000 -0.08128 -0.08183 0.06675 D53 -2.25396 -0.00241 0.00000 -0.04209 -0.04482 -2.29878 D54 1.73935 0.00101 0.00000 -0.08898 -0.08962 1.64972 Item Value Threshold Converged? Maximum Force 0.012897 0.000450 NO RMS Force 0.002409 0.000300 NO Maximum Displacement 0.230053 0.001800 NO RMS Displacement 0.045177 0.001200 NO Predicted change in Energy=-1.501537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162268 -0.345247 -0.151786 2 1 0 0.250665 -1.117556 0.595643 3 6 0 1.224297 -0.150080 -0.918299 4 1 0 1.207149 0.251613 -1.881326 5 6 0 -1.083294 0.463789 -0.176869 6 1 0 -1.048950 1.353770 0.431760 7 1 0 -2.008841 -0.060170 -0.061033 8 1 0 2.127587 -0.696571 -0.691748 9 1 0 2.201874 2.534084 -1.169304 10 6 0 1.244732 2.044933 -1.064912 11 1 0 1.063819 1.697506 -0.089631 12 6 0 0.315121 2.272622 -1.984268 13 1 0 0.519748 2.984719 -2.768066 14 6 0 -0.918549 1.463532 -2.129655 15 1 0 -1.831899 1.967457 -2.462754 16 1 0 -0.758454 0.537660 -2.662664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078390 0.000000 3 C 1.324212 2.043523 0.000000 4 H 2.106971 2.987451 1.043586 0.000000 5 C 1.485461 2.208365 2.500306 2.862922 0.000000 6 H 2.166619 2.797018 3.041690 3.413957 1.078738 7 H 2.191625 2.579662 3.346067 3.708540 1.069854 8 H 2.068203 2.314614 1.079774 1.778020 3.452722 9 H 3.672313 4.500748 2.867647 2.589619 4.007914 10 C 2.778217 3.707688 2.199999 1.970772 2.950990 11 H 2.233718 3.009218 2.031260 2.306799 2.477854 12 C 3.199155 4.260681 2.798639 2.211513 2.914470 13 H 4.249869 5.311836 3.707424 2.954437 3.954634 14 C 2.889950 3.931453 2.943283 2.459473 2.199999 15 H 3.829605 4.817485 4.026119 3.538077 2.836669 16 H 2.816339 3.791388 2.728937 2.134457 2.508018 6 7 8 9 10 6 H 0.000000 7 H 1.778612 0.000000 8 H 3.944180 4.232356 0.000000 9 H 3.811089 5.068386 3.266606 0.000000 10 C 2.824661 4.003120 2.904226 1.079947 0.000000 11 H 2.203133 3.539983 2.688076 1.777843 1.051003 12 C 2.922699 3.813338 3.711031 2.071802 1.327115 13 H 3.919145 4.795115 4.521962 2.364035 2.075942 14 C 2.567079 2.790985 4.001571 3.435898 2.480220 15 H 3.060691 3.148148 5.090288 4.273804 3.380181 16 H 3.213391 2.947770 3.706356 3.870319 2.972783 11 12 13 14 15 11 H 0.000000 12 C 2.116827 0.000000 13 H 3.021084 1.078560 0.000000 14 C 2.854159 1.482467 2.188670 0.000000 15 H 3.753634 2.220759 2.580364 1.095036 0.000000 16 H 3.359526 2.150088 2.762789 1.080263 1.799046 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 -1.590801 -0.084673 -0.028552 2 1 0 -2.649143 -0.236853 0.111727 3 6 0 -0.925637 -1.085340 -0.585112 4 1 0 -0.035377 -0.992927 -1.121738 5 6 0 -0.989657 1.169087 0.494234 6 1 0 -0.628689 1.101084 1.508509 7 1 0 -1.529443 2.077270 0.325646 8 1 0 -1.451885 -2.009331 -0.772767 9 1 0 1.438445 -2.009377 0.749306 10 6 0 0.931793 -1.068428 0.593728 11 1 0 0.067576 -0.963565 1.182575 12 6 0 1.607661 -0.071363 0.036682 13 1 0 2.654402 -0.209468 -0.183666 14 6 0 0.975494 1.159754 -0.494751 15 1 0 1.529645 2.101057 -0.417491 16 1 0 0.551347 1.027887 -1.479473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8285576 3.3254821 2.3967774 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 227.4911085764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.513062613 A.U. after 14 cycles Convg = 0.7780D-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 -0.003813410 -0.012668484 0.005784118 2 1 -0.003334613 0.005030841 0.006589696 3 6 0.004400255 -0.085004988 0.001359621 4 1 0.001781854 -0.001511277 -0.006415258 5 6 0.011097188 0.037589872 -0.075834111 6 1 0.001779173 0.000242853 0.000743915 7 1 -0.004580137 -0.003781105 -0.001491108 8 1 -0.000959121 -0.000782177 -0.000001205 9 1 -0.000765361 0.000921268 -0.000332029 10 6 0.005632795 0.090774918 0.001639483 11 1 -0.000766917 0.000910270 0.000649089 12 6 -0.004538263 0.006325807 -0.005449571 13 1 0.001468789 -0.003852683 -0.002963759 14 6 -0.017577903 -0.031458658 0.071061509 15 1 0.010013465 -0.004214886 0.007092918 16 1 0.000162207 0.001478429 -0.002433309 ------------------------------------------------------------------- Cartesian Forces: Max 0.090774918 RMS 0.024929319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039885281 RMS 0.007560325 Search for a saddle point. Step number 32 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 31 32 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 0 0 0 0 0 0 0 Eigenvalues --- -0.00299 0.00607 0.01092 0.01210 0.01457 Eigenvalues --- 0.01557 0.01725 0.01886 0.02216 0.02342 Eigenvalues --- 0.02375 0.02693 0.02899 0.03235 0.03664 Eigenvalues --- 0.04171 0.04693 0.05416 0.05683 0.06703 Eigenvalues --- 0.07239 0.08283 0.08685 0.08731 0.10224 Eigenvalues --- 0.12158 0.16295 0.23767 0.28279 0.31438 Eigenvalues --- 0.34289 0.37989 0.38950 0.39444 0.39967 Eigenvalues --- 0.40257 0.40329 0.40372 0.46643 0.52732 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D15 D13 D17 D19 1 0.26046 0.21734 0.20992 0.20645 0.20639 D22 D3 R9 D4 D10 1 -0.19036 -0.18699 -0.18051 -0.17629 0.17563 RFO step: Lambda0=2.402486454D-03 Lambda=-3.49005211D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.04922600 RMS(Int)= 0.00309528 Iteration 2 RMS(Cart)= 0.00218749 RMS(Int)= 0.00177392 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00177391 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00177391 Iteration 1 RMS(Cart)= 0.00003993 RMS(Int)= 0.00005746 Iteration 2 RMS(Cart)= 0.00002253 RMS(Int)= 0.00006414 Iteration 3 RMS(Cart)= 0.00001272 RMS(Int)= 0.00007270 Iteration 4 RMS(Cart)= 0.00000718 RMS(Int)= 0.00007857 Iteration 5 RMS(Cart)= 0.00000406 RMS(Int)= 0.00008213 Iteration 6 RMS(Cart)= 0.00000229 RMS(Int)= 0.00008420 Iteration 7 RMS(Cart)= 0.00000129 RMS(Int)= 0.00008539 Iteration 8 RMS(Cart)= 0.00000073 RMS(Int)= 0.00008607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03786 0.00069 0.00000 0.00010 0.00010 2.03796 R2 2.50240 0.00397 0.00000 0.02899 0.03036 2.53276 R3 2.80711 -0.00087 0.00000 0.01120 0.01322 2.82034 R4 7.23690 0.00244 0.00000 0.00542 0.00242 7.23933 R5 1.97209 0.01048 0.00000 0.02521 0.02582 1.99791 R6 2.04048 -0.00041 0.00000 0.00098 0.00098 2.04145 R7 4.15740 0.03989 0.00000 0.00000 0.00000 4.15740 R8 3.83853 0.01926 0.00000 0.00343 0.00366 3.84218 R9 3.72422 0.02140 0.00000 -0.10066 -0.10102 3.62320 R10 4.17915 0.00768 0.00000 -0.00292 -0.00291 4.17624 R11 2.03852 0.00068 0.00000 0.00141 0.00141 2.03993 R12 2.02173 0.01565 0.00000 0.00060 0.00226 2.02399 R13 4.15740 -0.03350 0.00000 0.00000 0.00000 4.15740 R14 5.36053 -0.02154 0.00000 -0.00623 -0.00488 5.35565 R15 5.27420 -0.01618 0.00000 0.04005 0.03901 5.31320 R16 2.04080 -0.00023 0.00000 -0.00079 -0.00079 2.04002 R17 1.98611 0.00347 0.00000 0.00494 0.00477 1.99088 R18 2.50788 -0.00392 0.00000 0.01185 0.01203 2.51992 R19 2.03818 -0.00011 0.00000 -0.00057 -0.00057 2.03761 R20 2.80146 0.00423 0.00000 -0.01957 -0.01864 2.78282 R21 2.06932 -0.00004 0.00000 -0.06482 -0.06328 2.00604 R22 2.04140 -0.00004 0.00000 -0.00036 -0.00036 2.04104 A1 2.02751 0.00466 0.00000 0.11756 0.11458 2.14210 A2 2.06064 0.00379 0.00000 -0.06304 -0.05826 2.00238 A3 2.67571 -0.00469 0.00000 -0.10912 -0.10752 2.56820 A4 2.19252 -0.00840 0.00000 -0.05508 -0.05665 2.13587 A5 1.55011 0.00134 0.00000 -0.02455 -0.02342 1.52669 A6 2.18672 -0.00542 0.00000 0.01766 0.01633 2.20305 A7 2.06563 0.00298 0.00000 -0.04197 -0.04544 2.02019 A8 1.76509 -0.00023 0.00000 0.02611 0.02610 1.79119 A9 1.40458 0.00514 0.00000 0.02600 0.02671 1.43129 A10 1.98469 0.00359 0.00000 0.00231 0.00458 1.98927 A11 1.59586 -0.01043 0.00000 -0.04832 -0.04801 1.54784 A12 2.10735 0.00089 0.00000 0.09771 0.09751 2.20487 A13 2.02734 0.00022 0.00000 0.10047 0.10092 2.12826 A14 1.98378 0.00510 0.00000 0.03227 0.03109 2.01487 A15 1.99667 -0.00186 0.00000 -0.01311 -0.01248 1.98418 A16 2.04523 -0.00871 0.00000 -0.00262 -0.00114 2.04409 A17 1.77184 0.01282 0.00000 0.02309 0.02040 1.79224 A18 1.95035 0.00051 0.00000 -0.03076 -0.03256 1.91779 A19 1.69462 -0.00287 0.00000 0.00808 0.00954 1.70416 A20 1.59653 -0.00345 0.00000 0.03857 0.03868 1.63521 A21 1.68963 0.00310 0.00000 0.01682 0.01777 1.70739 A22 2.05623 0.00315 0.00000 0.01812 0.01886 2.07509 A23 1.78323 -0.00576 0.00000 0.02757 0.02696 1.81019 A24 1.97036 0.00382 0.00000 0.00099 0.00128 1.97164 A25 1.65121 -0.00996 0.00000 0.01077 0.01054 1.66175 A26 1.97359 0.00035 0.00000 0.01066 0.01075 1.98434 A27 2.06706 0.00375 0.00000 -0.02077 -0.02139 2.04568 A28 2.18827 -0.00055 0.00000 -0.00699 -0.00782 2.18045 A29 2.16598 0.00054 0.00000 0.00945 0.00986 2.17584 A30 1.41159 -0.00500 0.00000 0.00429 0.00375 1.41534 A31 2.07579 -0.00361 0.00000 0.00771 0.00759 2.08338 A32 2.16183 0.00256 0.00000 -0.01586 -0.01631 2.14552 A33 2.03415 0.00113 0.00000 0.00411 0.00434 2.03849 A34 1.79598 0.00477 0.00000 -0.02306 -0.02367 1.77231 A35 1.63041 -0.00177 0.00000 -0.02073 -0.02076 1.60965 A36 2.15359 0.00813 0.00000 -0.03704 -0.04010 2.11348 A37 1.72224 0.00415 0.00000 0.01017 0.01242 1.73466 A38 1.52647 -0.00241 0.00000 0.01689 0.01705 1.54351 A39 2.06323 -0.01063 0.00000 -0.01624 -0.01829 2.04494 A40 1.97451 0.00210 0.00000 0.02769 0.02920 2.00370 A41 1.94759 0.00168 0.00000 0.00432 0.00518 1.95277 A42 0.46057 -0.00420 0.00000 -0.00157 -0.00193 0.45864 D1 2.69849 0.00667 0.00000 -0.03713 -0.03922 2.65927 D2 -0.10023 0.00174 0.00000 0.04253 0.03911 -0.06112 D3 -2.44388 -0.00167 0.00000 -0.08438 -0.08607 -2.52994 D4 -2.10162 -0.00136 0.00000 -0.08259 -0.08347 -2.18509 D5 -0.52095 0.00771 0.00000 -0.04768 -0.04662 -0.56757 D6 2.96351 0.00278 0.00000 0.03198 0.03171 2.99522 D7 0.61987 -0.00063 0.00000 -0.09493 -0.09347 0.52640 D8 0.96212 -0.00032 0.00000 -0.09314 -0.09087 0.87125 D9 -0.27263 0.00406 0.00000 0.03179 0.03066 -0.24198 D10 -3.07136 -0.00087 0.00000 0.11145 0.10898 -2.96238 D11 0.86819 -0.00428 0.00000 -0.01547 -0.01619 0.85199 D12 1.21044 -0.00397 0.00000 -0.01368 -0.01360 1.19684 D13 1.57432 -0.00255 0.00000 0.08711 0.09006 1.66437 D14 -0.75842 0.00850 0.00000 0.15377 0.15507 -0.60335 D15 -2.90511 0.00018 0.00000 0.10407 0.10729 -2.79782 D16 -1.48809 -0.00363 0.00000 0.09059 0.08981 -1.39828 D17 2.46235 0.00742 0.00000 0.15726 0.15483 2.61718 D18 0.31567 -0.00090 0.00000 0.10755 0.10704 0.42271 D19 -2.85576 -0.00790 0.00000 0.02872 0.01817 -2.83760 D20 -0.05997 0.00174 0.00000 -0.01651 -0.01408 -0.07405 D21 1.01616 -0.00331 0.00000 -0.03954 -0.03995 0.97620 D22 -2.45449 0.00142 0.00000 -0.12383 -0.12572 -2.58022 D23 -0.36855 -0.00274 0.00000 -0.03504 -0.03566 -0.40421 D24 2.59954 0.00417 0.00000 0.01456 0.01677 2.61631 D25 -1.38602 0.00650 0.00000 0.02477 0.02722 -1.35880 D26 0.28077 -0.00059 0.00000 -0.03179 -0.03525 0.24552 D27 2.57839 0.00175 0.00000 -0.02158 -0.02480 2.55359 D28 2.73503 0.00512 0.00000 0.03417 0.03474 2.76977 D29 -1.52403 0.00320 0.00000 0.04349 0.04420 -1.47983 D30 -1.08403 -0.00378 0.00000 -0.09338 -0.09579 -1.17982 D31 0.91734 -0.00128 0.00000 -0.07432 -0.07473 0.84261 D32 0.95378 -0.00347 0.00000 -0.09919 -0.10090 0.85289 D33 2.95515 -0.00096 0.00000 -0.08013 -0.07983 2.87532 D34 -2.35949 -0.00331 0.00000 -0.01123 -0.01208 -2.37157 D35 0.61449 -0.00272 0.00000 -0.04023 -0.04072 0.57377 D36 -0.06842 -0.00137 0.00000 0.02283 0.02189 -0.04653 D37 2.90555 -0.00078 0.00000 -0.00617 -0.00674 2.89881 D38 2.70009 0.01059 0.00000 -0.03194 -0.03204 2.66805 D39 -0.60912 0.01117 0.00000 -0.06093 -0.06068 -0.66980 D40 1.15244 -0.00064 0.00000 0.01087 0.01019 1.16263 D41 1.21315 0.00168 0.00000 0.05890 0.05705 1.27020 D42 -2.90641 0.00500 0.00000 0.01620 0.01532 -2.89109 D43 -0.58342 -0.00153 0.00000 0.03675 0.03673 -0.54669 D44 0.33341 -0.00249 0.00000 0.05219 0.05144 0.38485 D45 0.39412 -0.00017 0.00000 0.10023 0.09830 0.49242 D46 2.55774 0.00315 0.00000 0.05752 0.05657 2.61431 D47 -1.40245 -0.00338 0.00000 0.07807 0.07798 -1.32447 D48 -2.97214 -0.00234 0.00000 0.02421 0.02384 -2.94830 D49 -2.91142 -0.00002 0.00000 0.07224 0.07070 -2.84072 D50 -0.74780 0.00330 0.00000 0.02953 0.02897 -0.71883 D51 1.57519 -0.00323 0.00000 0.05008 0.05038 1.62557 D52 0.06675 0.00354 0.00000 -0.09366 -0.09409 -0.02734 D53 -2.29878 -0.00330 0.00000 -0.03994 -0.03790 -2.33668 D54 1.64972 0.00284 0.00000 -0.07058 -0.06964 1.58008 Item Value Threshold Converged? Maximum Force 0.010292 0.000450 NO RMS Force 0.002114 0.000300 NO Maximum Displacement 0.231950 0.001800 NO RMS Displacement 0.049395 0.001200 NO Predicted change in Energy=-5.459585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164773 -0.393455 -0.157208 2 1 0 0.127923 -1.196047 0.562188 3 6 0 1.246524 -0.141746 -0.907409 4 1 0 1.252506 0.308648 -1.863907 5 6 0 -1.043639 0.482178 -0.178103 6 1 0 -0.944035 1.373100 0.423247 7 1 0 -1.988040 0.015607 0.015726 8 1 0 2.110309 -0.758909 -0.707377 9 1 0 2.158056 2.578786 -1.168786 10 6 0 1.221108 2.052299 -1.067164 11 1 0 1.033127 1.707444 -0.089584 12 6 0 0.284512 2.291609 -1.985693 13 1 0 0.474507 3.020490 -2.757231 14 6 0 -0.908770 1.444805 -2.151717 15 1 0 -1.791886 1.915758 -2.505553 16 1 0 -0.729702 0.501493 -2.646343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078444 0.000000 3 C 1.340278 2.126625 0.000000 4 H 2.142180 3.068343 1.057250 0.000000 5 C 1.492458 2.176471 2.483146 2.853828 0.000000 6 H 2.164971 2.787277 2.977239 3.344985 1.079483 7 H 2.198145 2.498804 3.367394 3.757663 1.071051 8 H 2.054594 2.394315 1.080291 1.792502 3.430426 9 H 3.718963 4.622453 2.881059 2.541011 3.953236 10 C 2.815240 3.794943 2.200000 1.917317 2.895651 11 H 2.274289 3.110380 2.033195 2.270017 2.412897 12 C 3.250733 4.322032 2.830084 2.209972 2.881911 13 H 4.302450 5.377532 3.744007 2.959290 3.924245 14 C 2.917149 3.926081 2.951396 2.458618 2.199999 15 H 3.830888 4.772843 4.002414 3.501833 2.834087 16 H 2.792277 3.729857 2.709818 2.139754 2.488200 6 7 8 9 10 6 H 0.000000 7 H 1.760343 0.000000 8 H 3.892659 4.233110 0.000000 9 H 3.689339 5.016280 3.369775 0.000000 10 C 2.714864 3.952138 2.970356 1.079530 0.000000 11 H 2.069771 3.464225 2.761320 1.785883 1.053529 12 C 2.855868 3.788187 3.778000 2.063970 1.333483 13 H 3.852480 4.773128 4.600175 2.356395 2.085938 14 C 2.576204 2.811626 4.007158 3.414307 2.466108 15 H 3.096966 3.163210 5.061068 4.222392 3.341518 16 H 3.198128 2.984311 3.662494 3.851943 2.950334 11 12 13 14 15 11 H 0.000000 12 C 2.120589 0.000000 13 H 3.025307 1.078256 0.000000 14 C 2.844703 1.472605 2.182404 0.000000 15 H 3.723035 2.173234 2.533833 1.061551 0.000000 16 H 3.331501 2.160927 2.794238 1.080073 1.774318 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 -1.628637 -0.045492 -0.045910 2 1 0 -2.700952 -0.045278 0.068901 3 6 0 -0.955626 -1.081475 -0.565660 4 1 0 -0.031318 -1.032983 -1.076621 5 6 0 -0.940344 1.153568 0.516174 6 1 0 -0.566257 1.008787 1.518362 7 1 0 -1.458687 2.088665 0.452417 8 1 0 -1.548671 -1.950024 -0.812538 9 1 0 1.429403 -2.000985 0.763489 10 6 0 0.916545 -1.067097 0.589660 11 1 0 0.060382 -0.936235 1.189479 12 6 0 1.620845 -0.078178 0.038135 13 1 0 2.668164 -0.227340 -0.170457 14 6 0 0.997316 1.131020 -0.525439 15 1 0 1.561087 2.029692 -0.487469 16 1 0 0.526253 0.991611 -1.487324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9070021 3.2689910 2.3982452 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 227.3901030283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.509613690 A.U. after 14 cycles Convg = 0.3547D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009408245 0.011692150 -0.008718001 2 1 0.008759351 0.002728952 0.000888425 3 6 -0.002370813 -0.097978242 0.006539006 4 1 0.000643277 -0.008203054 0.005253285 5 6 0.007493479 0.031244038 -0.067606202 6 1 0.002388562 0.002030375 -0.001810434 7 1 -0.004427711 -0.005062594 -0.003582441 8 1 0.003052576 0.002475178 -0.001320471 9 1 0.000914054 -0.000812567 0.001682561 10 6 0.000261687 0.095993644 0.000062384 11 1 0.000330559 -0.000373282 -0.000665259 12 6 0.001878703 -0.001011846 -0.004255108 13 1 0.001730610 -0.002752676 -0.001891713 14 6 -0.001519162 -0.037104876 0.077172259 15 1 -0.012079273 0.005206095 -0.000158242 16 1 0.002352345 0.001928704 -0.001590048 ------------------------------------------------------------------- Cartesian Forces: Max 0.097978242 RMS 0.026059644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038219827 RMS 0.007815034 Search for a saddle point. Step number 33 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 32 33 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00539 0.00602 0.01167 0.01242 0.01454 Eigenvalues --- 0.01543 0.01666 0.01841 0.02203 0.02306 Eigenvalues --- 0.02415 0.02726 0.02870 0.03336 0.03962 Eigenvalues --- 0.04206 0.04771 0.05400 0.05798 0.06693 Eigenvalues --- 0.07294 0.08175 0.08561 0.08866 0.10326 Eigenvalues --- 0.12065 0.17003 0.23493 0.28171 0.31209 Eigenvalues --- 0.34324 0.37943 0.38959 0.39466 0.39962 Eigenvalues --- 0.40253 0.40328 0.40370 0.46551 0.52833 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D13 D16 D22 D15 D14 1 0.28485 0.23885 -0.23781 0.20663 0.20285 D19 D3 D10 D33 D54 1 0.19610 -0.19056 0.18684 -0.18649 -0.18356 RFO step: Lambda0=1.063719402D-03 Lambda=-5.61073695D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.03608430 RMS(Int)= 0.00191331 Iteration 2 RMS(Cart)= 0.00139218 RMS(Int)= 0.00111841 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00111841 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111841 Iteration 1 RMS(Cart)= 0.00001850 RMS(Int)= 0.00001996 Iteration 2 RMS(Cart)= 0.00000983 RMS(Int)= 0.00002230 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00002513 Iteration 4 RMS(Cart)= 0.00000280 RMS(Int)= 0.00002696 Iteration 5 RMS(Cart)= 0.00000150 RMS(Int)= 0.00002802 Iteration 6 RMS(Cart)= 0.00000081 RMS(Int)= 0.00002861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03796 -0.00174 0.00000 -0.00148 -0.00148 2.03648 R2 2.53276 -0.01170 0.00000 -0.00656 -0.00579 2.52696 R3 2.82034 -0.00096 0.00000 -0.03645 -0.03535 2.78498 R4 7.23933 0.00199 0.00000 -0.07296 -0.07373 7.16559 R5 1.99791 0.00065 0.00000 -0.02051 -0.01955 1.97837 R6 2.04145 0.00078 0.00000 0.00269 0.00269 2.04414 R7 4.15740 0.03782 0.00000 0.00000 0.00001 4.15741 R8 3.84218 0.01830 0.00000 0.03307 0.03304 3.87522 R9 3.62320 0.02303 0.00000 0.05560 0.05574 3.67894 R10 4.17624 0.00830 0.00000 0.08792 0.08900 4.26524 R11 2.03993 0.00089 0.00000 0.00161 0.00161 2.04153 R12 2.02399 0.01551 0.00000 0.02204 0.02218 2.04618 R13 4.15740 -0.03822 0.00000 0.00000 -0.00001 4.15739 R14 5.35565 -0.01665 0.00000 -0.01185 -0.01210 5.34355 R15 5.31320 -0.01575 0.00000 0.01078 0.01058 5.32379 R16 2.04002 0.00024 0.00000 -0.00019 -0.00019 2.03982 R17 1.99088 0.00071 0.00000 -0.00234 -0.00275 1.98813 R18 2.51992 -0.00819 0.00000 0.02549 0.02467 2.54458 R19 2.03761 -0.00020 0.00000 -0.00178 -0.00178 2.03583 R20 2.78282 0.00623 0.00000 0.00827 0.00627 2.78909 R21 2.00604 0.02193 0.00000 0.06093 0.06154 2.06758 R22 2.04104 -0.00057 0.00000 -0.00157 -0.00157 2.03948 A1 2.14210 -0.00960 0.00000 -0.11281 -0.11247 2.02962 A2 2.00238 0.00724 0.00000 0.05003 0.05001 2.05239 A3 2.56820 0.00079 0.00000 0.01705 0.01105 2.57925 A4 2.13587 0.00240 0.00000 0.06403 0.06346 2.19933 A5 1.52669 0.00943 0.00000 0.06472 0.06451 1.59121 A6 2.20305 -0.00786 0.00000 0.00971 0.01122 2.21427 A7 2.02019 0.00740 0.00000 0.00300 0.00158 2.02177 A8 1.79119 -0.00335 0.00000 -0.03278 -0.03282 1.75837 A9 1.43129 0.00307 0.00000 -0.02605 -0.02615 1.40515 A10 1.98927 0.00223 0.00000 -0.03492 -0.03602 1.95325 A11 1.54784 -0.00890 0.00000 0.02904 0.02896 1.57680 A12 2.20487 -0.00126 0.00000 0.06330 0.06377 2.26864 A13 2.12826 -0.00124 0.00000 0.06168 0.06163 2.18988 A14 2.01487 0.00438 0.00000 -0.04842 -0.04915 1.96572 A15 1.98418 -0.00087 0.00000 -0.02307 -0.02521 1.95898 A16 2.04409 -0.00918 0.00000 0.00747 0.00779 2.05188 A17 1.79224 0.00589 0.00000 -0.03152 -0.03162 1.76062 A18 1.91779 0.00236 0.00000 0.07895 0.07853 1.99632 A19 1.70416 -0.00278 0.00000 -0.04719 -0.04871 1.65545 A20 1.63521 -0.00408 0.00000 -0.01682 -0.01612 1.61909 A21 1.70739 0.00335 0.00000 -0.02483 -0.02537 1.68202 A22 2.07509 0.00179 0.00000 -0.01473 -0.01469 2.06040 A23 1.81019 -0.00726 0.00000 -0.00878 -0.00858 1.80161 A24 1.97164 0.00410 0.00000 -0.02895 -0.02894 1.94269 A25 1.66175 -0.01208 0.00000 0.01436 0.01424 1.67599 A26 1.98434 -0.00116 0.00000 -0.00757 -0.00729 1.97704 A27 2.04568 0.00679 0.00000 0.02456 0.02442 2.07010 A28 2.18045 -0.00102 0.00000 -0.01872 -0.01886 2.16159 A29 2.17584 0.00188 0.00000 -0.03147 -0.03088 2.14495 A30 1.41534 -0.00550 0.00000 0.03289 0.03248 1.44782 A31 2.08338 -0.00461 0.00000 -0.00047 -0.00030 2.08308 A32 2.14552 0.00356 0.00000 0.00801 0.00780 2.15333 A33 2.03849 0.00126 0.00000 -0.00786 -0.00790 2.03059 A34 1.77231 0.00469 0.00000 -0.00894 -0.00851 1.76379 A35 1.60965 -0.00105 0.00000 -0.03539 -0.03651 1.57314 A36 2.11348 0.00763 0.00000 -0.00396 -0.00348 2.11000 A37 1.73466 0.00102 0.00000 -0.04836 -0.04777 1.68689 A38 1.54351 -0.00207 0.00000 -0.02085 -0.02122 1.52229 A39 2.04494 -0.00640 0.00000 0.06072 0.06120 2.10614 A40 2.00370 -0.00084 0.00000 -0.03942 -0.04148 1.96222 A41 1.95277 0.00277 0.00000 0.03166 0.03050 1.98327 A42 0.45864 -0.00486 0.00000 0.02700 0.02653 0.48517 D1 2.65927 0.00732 0.00000 -0.07179 -0.06904 2.59024 D2 -0.06112 0.00136 0.00000 -0.00032 0.00156 -0.05956 D3 -2.52994 -0.00038 0.00000 -0.06172 -0.05939 -2.58934 D4 -2.18509 0.00029 0.00000 -0.05718 -0.05511 -2.24020 D5 -0.56757 0.00819 0.00000 -0.05072 -0.05098 -0.61855 D6 2.99522 0.00223 0.00000 0.02076 0.01962 3.01484 D7 0.52640 0.00049 0.00000 -0.04065 -0.04134 0.48506 D8 0.87125 0.00116 0.00000 -0.03611 -0.03705 0.83420 D9 -0.24198 0.00480 0.00000 -0.00619 -0.00451 -0.24649 D10 -2.96238 -0.00116 0.00000 0.06529 0.06610 -2.89628 D11 0.85199 -0.00290 0.00000 0.00388 0.00514 0.85713 D12 1.19684 -0.00223 0.00000 0.00842 0.00942 1.20626 D13 1.66437 -0.00084 0.00000 0.13467 0.13410 1.79847 D14 -0.60335 0.00570 0.00000 0.03228 0.03221 -0.57114 D15 -2.79782 -0.00132 0.00000 0.05661 0.05635 -2.74147 D16 -1.39828 -0.00089 0.00000 0.12272 0.12314 -1.27514 D17 2.61718 0.00564 0.00000 0.02033 0.02125 2.63843 D18 0.42271 -0.00137 0.00000 0.04466 0.04539 0.46810 D19 -2.83760 -0.00289 0.00000 0.10332 0.10830 -2.72930 D20 -0.07405 -0.00174 0.00000 -0.04229 -0.04277 -0.11682 D21 0.97620 -0.00385 0.00000 -0.03996 -0.03946 0.93674 D22 -2.58022 0.00314 0.00000 -0.10274 -0.10049 -2.68070 D23 -0.40421 -0.00230 0.00000 -0.02759 -0.02683 -0.43104 D24 2.61631 0.00447 0.00000 0.01447 0.01388 2.63018 D25 -1.35880 0.00853 0.00000 0.02843 0.02786 -1.33094 D26 0.24552 -0.00203 0.00000 -0.01658 -0.01645 0.22907 D27 2.55359 0.00203 0.00000 -0.00261 -0.00246 2.55113 D28 2.76977 0.00451 0.00000 0.04465 0.04434 2.81412 D29 -1.47983 0.00255 0.00000 0.05250 0.05122 -1.42862 D30 -1.17982 -0.00117 0.00000 -0.00359 -0.00268 -1.18250 D31 0.84261 -0.00162 0.00000 -0.05420 -0.05458 0.78804 D32 0.85289 -0.00143 0.00000 -0.05127 -0.04967 0.80321 D33 2.87532 -0.00188 0.00000 -0.10188 -0.10157 2.77375 D34 -2.37157 -0.00385 0.00000 0.02568 0.02579 -2.34578 D35 0.57377 -0.00250 0.00000 0.02279 0.02249 0.59626 D36 -0.04653 -0.00259 0.00000 0.01709 0.01718 -0.02935 D37 2.89881 -0.00124 0.00000 0.01420 0.01388 2.91269 D38 2.66805 0.01016 0.00000 0.01133 0.01138 2.67943 D39 -0.66980 0.01152 0.00000 0.00844 0.00808 -0.66172 D40 1.16263 -0.00101 0.00000 0.00622 0.00531 1.16794 D41 1.27020 -0.00049 0.00000 0.00225 0.00132 1.27152 D42 -2.89109 0.00194 0.00000 -0.01297 -0.01246 -2.90355 D43 -0.54669 -0.00192 0.00000 0.06147 0.06050 -0.48619 D44 0.38485 -0.00216 0.00000 -0.01189 -0.01194 0.37290 D45 0.49242 -0.00164 0.00000 -0.01586 -0.01593 0.47649 D46 2.61431 0.00080 0.00000 -0.03108 -0.02971 2.58460 D47 -1.32447 -0.00307 0.00000 0.04336 0.04325 -1.28122 D48 -2.94830 -0.00147 0.00000 -0.01399 -0.01441 -2.96271 D49 -2.84072 -0.00094 0.00000 -0.01796 -0.01841 -2.85913 D50 -0.71883 0.00149 0.00000 -0.03318 -0.03218 -0.75101 D51 1.62557 -0.00238 0.00000 0.04126 0.04078 1.66635 D52 -0.02734 0.00266 0.00000 -0.03857 -0.03764 -0.06498 D53 -2.33668 -0.00385 0.00000 -0.03445 -0.03356 -2.37024 D54 1.58008 0.00132 0.00000 -0.07537 -0.07652 1.50356 Item Value Threshold Converged? Maximum Force 0.009860 0.000450 NO RMS Force 0.002219 0.000300 NO Maximum Displacement 0.178120 0.001800 NO RMS Displacement 0.036257 0.001200 NO Predicted change in Energy=-2.444209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144893 -0.355313 -0.189306 2 1 0 0.159438 -1.209233 0.467931 3 6 0 1.256440 -0.135523 -0.899440 4 1 0 1.318003 0.288728 -1.854550 5 6 0 -1.053070 0.502784 -0.167192 6 1 0 -0.889624 1.419123 0.381196 7 1 0 -2.006001 0.027879 0.029840 8 1 0 2.082749 -0.804798 -0.700969 9 1 0 2.162604 2.578345 -1.128739 10 6 0 1.219576 2.058986 -1.050453 11 1 0 1.008196 1.725734 -0.075199 12 6 0 0.278027 2.287641 -1.985526 13 1 0 0.474763 2.999278 -2.770045 14 6 0 -0.923948 1.447082 -2.150021 15 1 0 -1.865670 1.881821 -2.498233 16 1 0 -0.699104 0.489525 -2.594205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077660 0.000000 3 C 1.337212 2.055717 0.000000 4 H 2.136355 2.996678 1.046907 0.000000 5 C 1.473749 2.191931 2.505486 2.918045 0.000000 6 H 2.131741 2.831309 2.943220 3.339157 1.080334 7 H 2.195724 2.532093 3.396142 3.829878 1.082789 8 H 2.054050 2.286704 1.081714 1.763911 3.439193 9 H 3.682397 4.572502 2.870329 2.546075 3.946275 10 C 2.779453 3.756412 2.200007 1.946811 2.892548 11 H 2.255897 3.103129 2.050677 2.308042 2.398518 12 C 3.198333 4.273364 2.829946 2.257069 2.874694 13 H 4.245269 5.319350 3.733250 2.982661 3.916835 14 C 2.869748 3.883736 2.970300 2.540755 2.199996 15 H 3.791869 4.738544 4.046404 3.617740 2.827686 16 H 2.685074 3.605489 2.662155 2.157807 2.452725 6 7 8 9 10 6 H 0.000000 7 H 1.818050 0.000000 8 H 3.866769 4.236190 0.000000 9 H 3.597193 5.022394 3.411015 0.000000 10 C 2.628263 3.961915 3.011389 1.079428 0.000000 11 H 1.975861 3.461087 2.819547 1.780323 1.052073 12 C 2.778327 3.792756 3.803983 2.090508 1.346536 13 H 3.780048 4.777317 4.619273 2.391626 2.096638 14 C 2.531604 2.817227 4.026281 3.442322 2.485593 15 H 3.075364 3.138143 5.102753 4.311340 3.412652 16 H 3.123053 2.967609 3.605318 3.834075 2.920224 11 12 13 14 15 11 H 0.000000 12 C 2.120904 0.000000 13 H 3.027979 1.077313 0.000000 14 C 2.848810 1.475921 2.179481 0.000000 15 H 3.762255 2.241203 2.607723 1.094115 0.000000 16 H 3.284582 2.135063 2.776283 1.079244 1.818948 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 -1.585738 -0.011783 -0.043239 2 1 0 -2.662122 -0.047106 -0.004496 3 6 0 -0.975888 -1.086741 -0.553811 4 1 0 -0.075633 -1.103685 -1.087915 5 6 0 -0.920126 1.168007 0.537272 6 1 0 -0.488523 0.958972 1.505334 7 1 0 -1.437723 2.116975 0.474143 8 1 0 -1.621921 -1.910784 -0.825292 9 1 0 1.383810 -2.026439 0.783195 10 6 0 0.898983 -1.080121 0.597209 11 1 0 0.058605 -0.916293 1.208587 12 6 0 1.610919 -0.093258 0.020660 13 1 0 2.648796 -0.259461 -0.215541 14 6 0 1.000618 1.130406 -0.534786 15 1 0 1.540347 2.081920 -0.514700 16 1 0 0.481755 0.946840 -1.463146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8367632 3.3204228 2.4176613 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 227.5692116997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.508881357 A.U. after 14 cycles Convg = 0.3062D-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 0.001154090 -0.007740191 0.000941218 2 1 -0.001299898 0.003668751 0.005887975 3 6 -0.000494853 -0.092309134 0.000743557 4 1 0.000818884 0.001545333 -0.003297775 5 6 0.006134970 0.031038150 -0.070783563 6 1 -0.005771748 -0.000934148 0.000733448 7 1 0.004677014 0.002662112 -0.001035238 8 1 0.001826492 0.002542496 0.002041425 9 1 -0.000398550 -0.000943086 -0.001482314 10 6 -0.012606665 0.091515411 -0.009455233 11 1 0.000787397 -0.000383071 0.001201638 12 6 0.006858834 0.002511087 0.003212336 13 1 0.002168619 -0.001253341 -0.001389269 14 6 -0.013512939 -0.031928931 0.073033169 15 1 0.012908845 -0.001999917 0.003751708 16 1 -0.003250491 0.002008479 -0.004103083 ------------------------------------------------------------------- Cartesian Forces: Max 0.092309134 RMS 0.025079238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040350656 RMS 0.007352942 Search for a saddle point. Step number 34 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 33 34 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00060 0.00562 0.01117 0.01159 0.01476 Eigenvalues --- 0.01529 0.01676 0.01845 0.02198 0.02291 Eigenvalues --- 0.02463 0.02774 0.02896 0.03294 0.04059 Eigenvalues --- 0.04159 0.04717 0.05469 0.05911 0.06709 Eigenvalues --- 0.07203 0.08233 0.08562 0.08812 0.10595 Eigenvalues --- 0.12164 0.18885 0.23788 0.28619 0.31207 Eigenvalues --- 0.34491 0.38054 0.38978 0.39502 0.39974 Eigenvalues --- 0.40274 0.40330 0.40374 0.46926 0.52925 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D13 D19 D14 D15 D16 1 0.30578 0.27868 0.26130 0.23744 0.23164 D3 D22 D4 D17 D21 1 -0.22629 -0.22442 -0.21426 0.18717 -0.16610 RFO step: Lambda0=5.718330598D-03 Lambda=-3.25652569D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.04783013 RMS(Int)= 0.00489405 Iteration 2 RMS(Cart)= 0.00366385 RMS(Int)= 0.00190896 Iteration 3 RMS(Cart)= 0.00003363 RMS(Int)= 0.00190847 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00190847 Iteration 1 RMS(Cart)= 0.00014420 RMS(Int)= 0.00020475 Iteration 2 RMS(Cart)= 0.00008173 RMS(Int)= 0.00022851 Iteration 3 RMS(Cart)= 0.00004632 RMS(Int)= 0.00025922 Iteration 4 RMS(Cart)= 0.00002625 RMS(Int)= 0.00028038 Iteration 5 RMS(Cart)= 0.00001488 RMS(Int)= 0.00029331 Iteration 6 RMS(Cart)= 0.00000843 RMS(Int)= 0.00030089 Iteration 7 RMS(Cart)= 0.00000478 RMS(Int)= 0.00030526 Iteration 8 RMS(Cart)= 0.00000271 RMS(Int)= 0.00030776 Iteration 9 RMS(Cart)= 0.00000153 RMS(Int)= 0.00030919 Iteration 10 RMS(Cart)= 0.00000087 RMS(Int)= 0.00031000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03648 0.00067 0.00000 0.00061 0.00061 2.03709 R2 2.52696 -0.00271 0.00000 0.01166 0.01273 2.53969 R3 2.78498 0.00166 0.00000 -0.00725 -0.00572 2.77926 R4 7.16559 0.00087 0.00000 -0.01104 -0.01293 7.15266 R5 1.97837 0.00858 0.00000 0.01242 0.01376 1.99212 R6 2.04414 0.00020 0.00000 0.00460 0.00460 2.04874 R7 4.15741 0.04035 0.00000 0.00000 -0.00001 4.15740 R8 3.87522 0.01743 0.00000 0.05702 0.05734 3.93256 R9 3.67894 0.01989 0.00000 -0.08819 -0.08455 3.59439 R10 4.26524 0.00558 0.00000 0.06667 0.06739 4.33263 R11 2.04153 -0.00129 0.00000 -0.00457 -0.00457 2.03697 R12 2.04618 0.00630 0.00000 -0.01707 -0.01614 2.03003 R13 4.15739 -0.03105 0.00000 0.00000 0.00001 4.15740 R14 5.34355 -0.01917 0.00000 0.04015 0.03976 5.38331 R15 5.32379 -0.01717 0.00000 0.02248 0.02151 5.34530 R16 2.03982 -0.00069 0.00000 -0.00108 -0.00108 2.03875 R17 1.98813 0.00400 0.00000 0.00177 0.00151 1.98964 R18 2.54458 -0.01822 0.00000 -0.01231 -0.01409 2.53049 R19 2.03583 0.00058 0.00000 0.00037 0.00037 2.03620 R20 2.78909 0.00335 0.00000 -0.00290 -0.00398 2.78511 R21 2.06758 -0.00050 0.00000 -0.05659 -0.05539 2.01219 R22 2.03948 -0.00077 0.00000 -0.00525 -0.00525 2.03423 A1 2.02962 0.00235 0.00000 -0.04828 -0.05545 1.97417 A2 2.05239 0.00369 0.00000 0.04928 0.05685 2.10924 A3 2.57925 -0.00078 0.00000 -0.04125 -0.05004 2.52922 A4 2.19933 -0.00600 0.00000 0.00318 0.00041 2.19974 A5 1.59121 0.00091 0.00000 0.01266 0.01136 1.60257 A6 2.21427 -0.00437 0.00000 0.04783 0.04656 2.26083 A7 2.02177 0.00334 0.00000 -0.02284 -0.02475 1.99702 A8 1.75837 -0.00118 0.00000 -0.02368 -0.02229 1.73608 A9 1.40515 0.00456 0.00000 -0.01795 -0.01576 1.38938 A10 1.95325 0.00356 0.00000 -0.02482 -0.02083 1.93242 A11 1.57680 -0.01087 0.00000 -0.04041 -0.04002 1.53678 A12 2.26864 0.00042 0.00000 0.09289 0.09247 2.36111 A13 2.18988 -0.00073 0.00000 0.08755 0.08637 2.27626 A14 1.96572 0.00436 0.00000 -0.00244 -0.00631 1.95941 A15 1.95898 0.00236 0.00000 0.04520 0.04470 2.00368 A16 2.05188 -0.00849 0.00000 -0.01408 -0.01253 2.03935 A17 1.76062 0.00950 0.00000 0.00121 -0.00058 1.76004 A18 1.99632 -0.00290 0.00000 -0.01359 -0.01407 1.98225 A19 1.65545 -0.00204 0.00000 -0.04544 -0.04333 1.61212 A20 1.61909 -0.00414 0.00000 -0.04015 -0.03965 1.57943 A21 1.68202 0.00561 0.00000 0.03623 0.03655 1.71857 A22 2.06040 0.00199 0.00000 -0.05789 -0.05699 2.00341 A23 1.80161 -0.00335 0.00000 0.03924 0.03828 1.83989 A24 1.94269 0.00227 0.00000 -0.09819 -0.09893 1.84376 A25 1.67599 -0.01172 0.00000 0.03785 0.03668 1.71267 A26 1.97704 -0.00081 0.00000 -0.00612 -0.00551 1.97153 A27 2.07010 0.00193 0.00000 -0.00405 -0.00406 2.06604 A28 2.16159 0.00333 0.00000 0.00624 0.00552 2.16711 A29 2.14495 0.00061 0.00000 -0.04565 -0.04487 2.10009 A30 1.44782 -0.00559 0.00000 0.04741 0.04638 1.49420 A31 2.08308 -0.00452 0.00000 0.00775 0.00612 2.08920 A32 2.15333 0.00253 0.00000 -0.02613 -0.02539 2.12793 A33 2.03059 0.00210 0.00000 0.01231 0.01259 2.04318 A34 1.76379 0.00408 0.00000 -0.02042 -0.01947 1.74432 A35 1.57314 -0.00071 0.00000 -0.02112 -0.02134 1.55179 A36 2.11000 0.00517 0.00000 -0.03357 -0.03259 2.07741 A37 1.68689 0.00618 0.00000 0.05479 0.05667 1.74356 A38 1.52229 -0.00119 0.00000 -0.00598 -0.00679 1.51551 A39 2.10614 -0.01141 0.00000 -0.02885 -0.03214 2.07400 A40 1.96222 0.00393 0.00000 0.01883 0.01907 1.98129 A41 1.98327 0.00135 0.00000 0.00225 0.00462 1.98789 A42 0.48517 -0.00553 0.00000 -0.02822 -0.02998 0.45519 D1 2.59024 0.00790 0.00000 -0.08442 -0.08110 2.50914 D2 -0.05956 0.00047 0.00000 -0.07580 -0.07502 -0.13457 D3 -2.58934 -0.00226 0.00000 -0.16627 -0.16502 -2.75435 D4 -2.24020 -0.00132 0.00000 -0.16221 -0.16056 -2.40076 D5 -0.61855 0.00886 0.00000 -0.00687 -0.00493 -0.62349 D6 3.01484 0.00143 0.00000 0.00175 0.00115 3.01598 D7 0.48506 -0.00130 0.00000 -0.08872 -0.08886 0.39620 D8 0.83420 -0.00036 0.00000 -0.08466 -0.08440 0.74980 D9 -0.24649 0.00403 0.00000 0.05474 0.05649 -0.18999 D10 -2.89628 -0.00339 0.00000 0.06336 0.06257 -2.83371 D11 0.85713 -0.00613 0.00000 -0.02711 -0.02743 0.82970 D12 1.20626 -0.00518 0.00000 -0.02305 -0.02297 1.18329 D13 1.79847 -0.00344 0.00000 0.20096 0.20357 2.00204 D14 -0.57114 0.00795 0.00000 0.18557 0.18743 -0.38371 D15 -2.74147 -0.00082 0.00000 0.16298 0.16638 -2.57509 D16 -1.27514 -0.00435 0.00000 0.12588 0.12598 -1.14916 D17 2.63843 0.00703 0.00000 0.11049 0.10984 2.74827 D18 0.46810 -0.00174 0.00000 0.08789 0.08880 0.55690 D19 -2.72930 -0.00752 0.00000 0.22737 0.22046 -2.50884 D20 -0.11682 0.00106 0.00000 -0.00688 -0.00516 -0.12198 D21 0.93674 -0.00319 0.00000 -0.12461 -0.12469 0.81205 D22 -2.68070 0.00405 0.00000 -0.13346 -0.13236 -2.81307 D23 -0.43104 -0.00127 0.00000 -0.06403 -0.06244 -0.49348 D24 2.63018 0.00410 0.00000 0.03176 0.03263 2.66282 D25 -1.33094 0.00526 0.00000 0.01590 0.01607 -1.31488 D26 0.22907 -0.00062 0.00000 -0.00478 -0.00678 0.22229 D27 2.55113 0.00054 0.00000 -0.02065 -0.02335 2.52778 D28 2.81412 0.00362 0.00000 0.08348 0.08522 2.89934 D29 -1.42862 0.00257 0.00000 0.12109 0.12056 -1.30806 D30 -1.18250 -0.00422 0.00000 -0.05237 -0.05219 -1.23469 D31 0.78804 -0.00001 0.00000 -0.03936 -0.03836 0.74968 D32 0.80321 -0.00060 0.00000 -0.01667 -0.01663 0.78659 D33 2.77375 0.00361 0.00000 -0.00366 -0.00280 2.77096 D34 -2.34578 -0.00367 0.00000 0.04902 0.04860 -2.29718 D35 0.59626 -0.00280 0.00000 0.01354 0.01325 0.60951 D36 -0.02935 -0.00249 0.00000 0.00196 0.00169 -0.02766 D37 2.91269 -0.00162 0.00000 -0.03351 -0.03366 2.87903 D38 2.67943 0.00961 0.00000 -0.01048 -0.01086 2.66857 D39 -0.66172 0.01048 0.00000 -0.04596 -0.04620 -0.70792 D40 1.16794 0.00029 0.00000 -0.00418 -0.00579 1.16215 D41 1.27152 0.00234 0.00000 0.01100 0.00881 1.28033 D42 -2.90355 0.00547 0.00000 0.03140 0.02996 -2.87359 D43 -0.48619 -0.00159 0.00000 0.02364 0.02227 -0.46392 D44 0.37290 -0.00164 0.00000 0.00549 0.00545 0.37835 D45 0.47649 0.00041 0.00000 0.02066 0.02004 0.49653 D46 2.58460 0.00353 0.00000 0.04106 0.04120 2.62580 D47 -1.28122 -0.00352 0.00000 0.03330 0.03350 -1.24772 D48 -2.96271 -0.00150 0.00000 -0.02932 -0.02955 -2.99226 D49 -2.85913 0.00055 0.00000 -0.01415 -0.01496 -2.87408 D50 -0.75101 0.00368 0.00000 0.00625 0.00620 -0.74481 D51 1.66635 -0.00338 0.00000 -0.00151 -0.00150 1.66485 D52 -0.06498 0.00171 0.00000 -0.05563 -0.05519 -0.12017 D53 -2.37024 -0.00298 0.00000 -0.03977 -0.03930 -2.40954 D54 1.50356 0.00326 0.00000 -0.03798 -0.03697 1.46659 Item Value Threshold Converged? Maximum Force 0.009612 0.000450 NO RMS Force 0.001906 0.000300 NO Maximum Displacement 0.253132 0.001800 NO RMS Displacement 0.048196 0.001200 NO Predicted change in Energy= 1.731006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141982 -0.359682 -0.197248 2 1 0 0.145505 -1.297674 0.333979 3 6 0 1.278881 -0.134486 -0.877646 4 1 0 1.420437 0.332761 -1.811965 5 6 0 -1.027668 0.530550 -0.148005 6 1 0 -0.855522 1.476832 0.338637 7 1 0 -1.969143 0.080877 0.107779 8 1 0 2.066243 -0.854624 -0.685715 9 1 0 2.126737 2.551153 -1.127776 10 6 0 1.171442 2.056349 -1.047039 11 1 0 0.948229 1.752164 -0.064091 12 6 0 0.249163 2.295866 -1.987873 13 1 0 0.465855 2.989254 -2.783666 14 6 0 -0.939947 1.440225 -2.149203 15 1 0 -1.836560 1.873014 -2.526812 16 1 0 -0.718361 0.469481 -2.558269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077981 0.000000 3 C 1.343947 2.026223 0.000000 4 H 2.172840 2.981416 1.054186 0.000000 5 C 1.470721 2.225095 2.508947 2.966665 0.000000 6 H 2.157539 2.949570 2.937919 3.333764 1.077917 7 H 2.178068 2.534424 3.401044 3.903603 1.074246 8 H 2.046057 2.219302 1.084147 1.759370 3.432218 9 H 3.643912 4.568968 2.827380 2.426569 3.872087 10 C 2.760279 3.769513 2.199999 1.902069 2.823546 11 H 2.264434 3.178732 2.081021 2.300597 2.324555 12 C 3.204647 4.279634 2.863482 2.292729 2.851623 13 H 4.243798 5.310375 3.748556 2.985363 3.901608 14 C 2.867118 3.852336 3.003293 2.628996 2.199999 15 H 3.785026 4.708074 4.056571 3.673066 2.848725 16 H 2.646152 3.497742 2.679225 2.269388 2.430796 6 7 8 9 10 6 H 0.000000 7 H 1.800593 0.000000 8 H 3.875784 4.217716 0.000000 9 H 3.492621 4.940151 3.434879 0.000000 10 C 2.522801 3.885790 3.066756 1.078859 0.000000 11 H 1.868561 3.366571 2.903741 1.777270 1.052872 12 C 2.702554 3.770784 3.863027 2.080918 1.339080 13 H 3.712443 4.769520 4.662407 2.385882 2.093809 14 C 2.489542 2.828611 4.055281 3.417897 2.460150 15 H 3.054536 3.189106 5.105048 4.257334 3.357293 16 H 3.070120 2.970401 3.607455 3.804504 2.893669 11 12 13 14 15 11 H 0.000000 12 C 2.117839 0.000000 13 H 3.026411 1.077510 0.000000 14 C 2.830231 1.473815 2.185935 0.000000 15 H 3.719496 2.195336 2.571591 1.064805 0.000000 16 H 3.262472 2.144093 2.793282 1.076466 1.794787 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 -1.583707 0.060487 -0.047850 2 1 0 -2.655989 0.093593 -0.153479 3 6 0 -1.041616 -1.073910 -0.522692 4 1 0 -0.125724 -1.221708 -1.023297 5 6 0 -0.850145 1.184028 0.554280 6 1 0 -0.363087 0.957134 1.488732 7 1 0 -1.336624 2.141762 0.544793 8 1 0 -1.763866 -1.828277 -0.813659 9 1 0 1.270278 -2.047890 0.781375 10 6 0 0.848263 -1.071054 0.603517 11 1 0 0.039936 -0.850565 1.241115 12 6 0 1.613773 -0.145181 0.012005 13 1 0 2.632232 -0.381543 -0.248577 14 6 0 1.043633 1.087114 -0.561162 15 1 0 1.641535 1.967947 -0.582485 16 1 0 0.480103 0.920643 -1.463104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8903059 3.3107206 2.4332506 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 228.0770171895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.504779277 A.U. after 14 cycles Convg = 0.4574D-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 0.007010883 -0.001172084 -0.006877404 2 1 -0.007229053 0.006376688 0.010666743 3 6 0.003663474 -0.087145174 -0.002887365 4 1 -0.001257978 0.000326290 0.002246400 5 6 0.005378358 0.025117524 -0.066188781 6 1 -0.002632406 -0.002806732 0.003265895 7 1 -0.001560862 -0.000027734 -0.001887967 8 1 0.001658051 0.002177269 0.001203298 9 1 0.000149658 -0.000138421 -0.000303090 10 6 -0.002218772 0.092010186 -0.002560763 11 1 0.000783487 -0.002274555 0.000405921 12 6 0.001240711 -0.005706888 -0.002334016 13 1 0.000877982 -0.001144149 -0.000900863 14 6 0.003413719 -0.030912593 0.071966214 15 1 -0.008199898 0.003973901 -0.001637909 16 1 -0.001077355 0.001346471 -0.004176312 ------------------------------------------------------------------- Cartesian Forces: Max 0.092010186 RMS 0.024060201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037107280 RMS 0.006995273 Search for a saddle point. Step number 35 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 34 35 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00122 0.00657 0.01100 0.01215 0.01466 Eigenvalues --- 0.01490 0.01670 0.01827 0.02168 0.02286 Eigenvalues --- 0.02505 0.02762 0.02874 0.03354 0.03970 Eigenvalues --- 0.04142 0.04797 0.05574 0.05837 0.06717 Eigenvalues --- 0.06958 0.08256 0.08459 0.08679 0.10449 Eigenvalues --- 0.12142 0.19085 0.23596 0.28647 0.30947 Eigenvalues --- 0.34504 0.38014 0.38982 0.39491 0.39964 Eigenvalues --- 0.40269 0.40329 0.40375 0.46676 0.53105 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D13 D14 D16 D22 D17 1 0.26425 0.25252 0.25018 -0.24702 0.23845 D15 A3 D21 D18 D3 1 0.20114 -0.19810 -0.19215 0.18707 -0.18254 RFO step: Lambda0=4.297054350D-03 Lambda=-5.02420850D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.03994779 RMS(Int)= 0.00238148 Iteration 2 RMS(Cart)= 0.00185180 RMS(Int)= 0.00124034 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00124034 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124034 Iteration 1 RMS(Cart)= 0.00008401 RMS(Int)= 0.00009157 Iteration 2 RMS(Cart)= 0.00004447 RMS(Int)= 0.00010232 Iteration 3 RMS(Cart)= 0.00002360 RMS(Int)= 0.00011521 Iteration 4 RMS(Cart)= 0.00001255 RMS(Int)= 0.00012348 Iteration 5 RMS(Cart)= 0.00000669 RMS(Int)= 0.00012821 Iteration 6 RMS(Cart)= 0.00000358 RMS(Int)= 0.00013082 Iteration 7 RMS(Cart)= 0.00000192 RMS(Int)= 0.00013224 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00013300 Iteration 9 RMS(Cart)= 0.00000056 RMS(Int)= 0.00013342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03709 -0.00032 0.00000 0.00050 0.00050 2.03758 R2 2.53969 -0.00059 0.00000 -0.00355 -0.00265 2.53705 R3 2.77926 -0.00109 0.00000 -0.01432 -0.01324 2.76602 R4 7.15266 0.00296 0.00000 -0.00403 -0.00465 7.14801 R5 1.99212 0.00465 0.00000 -0.00612 -0.00436 1.98776 R6 2.04874 -0.00003 0.00000 0.00197 0.00197 2.05071 R7 4.15740 0.03711 0.00000 0.00000 0.00000 4.15740 R8 3.93256 0.01642 0.00000 -0.01122 -0.01077 3.92179 R9 3.59439 0.02010 0.00000 -0.06940 -0.06776 3.52663 R10 4.33263 0.00310 0.00000 0.01110 0.01287 4.34551 R11 2.03697 -0.00141 0.00000 -0.00354 -0.00354 2.03343 R12 2.03003 0.01027 0.00000 -0.01455 -0.01360 2.01643 R13 4.15740 -0.03132 0.00000 0.00000 -0.00001 4.15739 R14 5.38331 -0.01436 0.00000 0.08741 0.08775 5.47106 R15 5.34530 -0.01464 0.00000 0.04308 0.04220 5.38750 R16 2.03875 0.00009 0.00000 0.00047 0.00047 2.03922 R17 1.98964 0.00180 0.00000 0.00089 0.00108 1.99072 R18 2.53049 -0.00927 0.00000 0.01412 0.01353 2.54402 R19 2.03620 0.00011 0.00000 -0.00012 -0.00012 2.03608 R20 2.78511 0.00346 0.00000 0.00755 0.00639 2.79150 R21 2.01219 0.01586 0.00000 0.05253 0.05302 2.06521 R22 2.03423 0.00015 0.00000 -0.00090 -0.00090 2.03332 A1 1.97417 0.00336 0.00000 0.07715 0.08055 2.05473 A2 2.10924 -0.00262 0.00000 -0.12814 -0.12977 1.97947 A3 2.52922 -0.00380 0.00000 -0.12146 -0.12407 2.40515 A4 2.19974 -0.00075 0.00000 0.05110 0.04923 2.24897 A5 1.60257 0.00523 0.00000 0.04582 0.04503 1.64760 A6 2.26083 -0.00770 0.00000 0.01112 0.01026 2.27109 A7 1.99702 0.00519 0.00000 -0.00581 -0.00725 1.98977 A8 1.73608 -0.00141 0.00000 -0.02175 -0.02194 1.71414 A9 1.38938 0.00443 0.00000 -0.00035 0.00003 1.38941 A10 1.93242 0.00391 0.00000 -0.00623 -0.00340 1.92902 A11 1.53678 -0.00955 0.00000 -0.03184 -0.03301 1.50377 A12 2.36111 -0.00143 0.00000 0.06766 0.06731 2.42842 A13 2.27626 -0.00148 0.00000 0.04767 0.04737 2.32363 A14 1.95941 0.00480 0.00000 -0.00339 -0.00658 1.95283 A15 2.00368 0.00014 0.00000 -0.02793 -0.02917 1.97451 A16 2.03935 -0.00682 0.00000 0.03580 0.03708 2.07642 A17 1.76004 0.00608 0.00000 -0.03671 -0.03696 1.72308 A18 1.98225 -0.00142 0.00000 -0.01713 -0.01724 1.96501 A19 1.61212 0.00018 0.00000 0.00308 0.00267 1.61479 A20 1.57943 -0.00159 0.00000 0.01939 0.01874 1.59817 A21 1.71857 0.00305 0.00000 0.03012 0.03057 1.74914 A22 2.00341 0.00307 0.00000 -0.03755 -0.03669 1.96672 A23 1.83989 -0.00734 0.00000 -0.00436 -0.00512 1.83477 A24 1.84376 0.00479 0.00000 -0.07443 -0.07398 1.76979 A25 1.71267 -0.01201 0.00000 -0.00527 -0.00705 1.70562 A26 1.97153 -0.00075 0.00000 -0.00639 -0.00657 1.96496 A27 2.06604 0.00521 0.00000 0.01378 0.01267 2.07870 A28 2.16711 0.00044 0.00000 0.01312 0.01306 2.18018 A29 2.10009 0.00171 0.00000 -0.01064 -0.00981 2.09027 A30 1.49420 -0.00526 0.00000 0.05150 0.05059 1.54479 A31 2.08920 -0.00469 0.00000 -0.00109 -0.00147 2.08773 A32 2.12793 0.00421 0.00000 0.01200 0.01279 2.14072 A33 2.04318 0.00079 0.00000 -0.00847 -0.00902 2.03415 A34 1.74432 0.00558 0.00000 -0.01260 -0.01251 1.73181 A35 1.55179 -0.00059 0.00000 -0.02544 -0.02529 1.52650 A36 2.07741 0.00726 0.00000 -0.03036 -0.03029 2.04712 A37 1.74356 0.00162 0.00000 0.03606 0.03648 1.78004 A38 1.51551 -0.00124 0.00000 -0.00061 -0.00121 1.51430 A39 2.07400 -0.00891 0.00000 -0.01051 -0.01024 2.06376 A40 1.98129 0.00219 0.00000 -0.00277 -0.00393 1.97735 A41 1.98789 0.00227 0.00000 0.01284 0.01353 2.00141 A42 0.45519 -0.00432 0.00000 -0.03388 -0.03331 0.42188 D1 2.50914 0.00680 0.00000 0.00366 0.00645 2.51558 D2 -0.13457 0.00160 0.00000 0.00845 0.00922 -0.12536 D3 -2.75435 -0.00030 0.00000 -0.06524 -0.06330 -2.81766 D4 -2.40076 0.00057 0.00000 -0.04335 -0.04213 -2.44289 D5 -0.62349 0.00778 0.00000 -0.00992 -0.00970 -0.63319 D6 3.01598 0.00259 0.00000 -0.00513 -0.00693 3.00905 D7 0.39620 0.00069 0.00000 -0.07882 -0.07945 0.31675 D8 0.74980 0.00156 0.00000 -0.05693 -0.05828 0.69152 D9 -0.18999 0.00351 0.00000 0.05707 0.05915 -0.13084 D10 -2.83371 -0.00169 0.00000 0.06186 0.06192 -2.77178 D11 0.82970 -0.00359 0.00000 -0.01183 -0.01059 0.81910 D12 1.18329 -0.00272 0.00000 0.01006 0.01058 1.19386 D13 2.00204 -0.00388 0.00000 0.09041 0.08959 2.09164 D14 -0.38371 0.00655 0.00000 0.10962 0.10950 -0.27421 D15 -2.57509 -0.00065 0.00000 0.06866 0.06852 -2.50656 D16 -1.14916 -0.00491 0.00000 0.10601 0.10613 -1.04303 D17 2.74827 0.00552 0.00000 0.12522 0.12604 2.87431 D18 0.55690 -0.00168 0.00000 0.08426 0.08506 0.64196 D19 -2.50884 -0.01151 0.00000 -0.09450 -0.08795 -2.59680 D20 -0.12198 0.00145 0.00000 -0.00694 -0.00994 -0.13192 D21 0.81205 -0.00260 0.00000 -0.11095 -0.11092 0.70113 D22 -2.81307 0.00289 0.00000 -0.11572 -0.11465 -2.92771 D23 -0.49348 -0.00220 0.00000 -0.08007 -0.07880 -0.57229 D24 2.66282 0.00515 0.00000 0.06005 0.05983 2.72264 D25 -1.31488 0.00823 0.00000 0.04530 0.04464 -1.27023 D26 0.22229 -0.00084 0.00000 0.01177 0.01035 0.23264 D27 2.52778 0.00224 0.00000 -0.00298 -0.00483 2.52295 D28 2.89934 0.00423 0.00000 0.08211 0.08203 2.98137 D29 -1.30806 0.00228 0.00000 0.10182 0.10085 -1.20721 D30 -1.23469 -0.00202 0.00000 -0.01643 -0.01483 -1.24952 D31 0.74968 0.00042 0.00000 -0.02461 -0.02361 0.72606 D32 0.78659 -0.00099 0.00000 -0.04949 -0.04880 0.73779 D33 2.77096 0.00144 0.00000 -0.05767 -0.05758 2.71337 D34 -2.29718 -0.00487 0.00000 0.00239 0.00189 -2.29529 D35 0.60951 -0.00321 0.00000 0.01357 0.01261 0.62213 D36 -0.02766 -0.00322 0.00000 -0.04298 -0.04372 -0.07138 D37 2.87903 -0.00156 0.00000 -0.03179 -0.03300 2.84604 D38 2.66857 0.00987 0.00000 0.01068 0.01060 2.67916 D39 -0.70792 0.01152 0.00000 0.02187 0.02132 -0.68661 D40 1.16215 0.00015 0.00000 -0.00607 -0.00676 1.15539 D41 1.28033 0.00164 0.00000 0.00939 0.00754 1.28787 D42 -2.87359 0.00243 0.00000 0.02335 0.02248 -2.85111 D43 -0.46392 -0.00211 0.00000 0.02830 0.02743 -0.43649 D44 0.37835 -0.00151 0.00000 -0.00340 -0.00303 0.37532 D45 0.49653 -0.00003 0.00000 0.01206 0.01127 0.50780 D46 2.62580 0.00076 0.00000 0.02601 0.02621 2.65201 D47 -1.24772 -0.00378 0.00000 0.03097 0.03116 -1.21656 D48 -2.99226 -0.00062 0.00000 0.00836 0.00824 -2.98403 D49 -2.87408 0.00087 0.00000 0.02381 0.02254 -2.85155 D50 -0.74481 0.00165 0.00000 0.03777 0.03747 -0.70734 D51 1.66485 -0.00289 0.00000 0.04273 0.04242 1.70728 D52 -0.12017 0.00300 0.00000 -0.05830 -0.05914 -0.17931 D53 -2.40954 -0.00184 0.00000 -0.04181 -0.04312 -2.45266 D54 1.46659 0.00276 0.00000 -0.04056 -0.04107 1.42552 Item Value Threshold Converged? Maximum Force 0.007062 0.000450 NO RMS Force 0.001692 0.000300 NO Maximum Displacement 0.226809 0.001800 NO RMS Displacement 0.039945 0.001200 NO Predicted change in Energy= 4.831145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146944 -0.346825 -0.246670 2 1 0 0.025483 -1.288828 0.263710 3 6 0 1.313218 -0.121151 -0.872215 4 1 0 1.513068 0.387543 -1.770958 5 6 0 -1.023137 0.526375 -0.142314 6 1 0 -0.807755 1.466543 0.334722 7 1 0 -1.952644 0.109279 0.174926 8 1 0 2.066518 -0.880551 -0.689228 9 1 0 2.126169 2.545107 -1.128753 10 6 0 1.162836 2.067470 -1.037525 11 1 0 0.959038 1.752515 -0.053138 12 6 0 0.231802 2.284996 -1.985266 13 1 0 0.435658 2.980860 -2.782201 14 6 0 -0.953485 1.419268 -2.151760 15 1 0 -1.861122 1.860180 -2.571449 16 1 0 -0.715317 0.439280 -2.526796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078243 0.000000 3 C 1.342547 2.076549 0.000000 4 H 2.174637 3.027045 1.051878 0.000000 5 C 1.463714 2.135280 2.531917 3.017299 0.000000 6 H 2.130204 2.879478 2.911357 3.314264 1.076043 7 H 2.189530 2.423958 3.437362 3.984351 1.067049 8 H 2.040952 2.289236 1.085189 1.756278 3.438681 9 H 3.613679 4.588125 2.799220 2.333110 3.868652 10 C 2.736112 3.775118 2.200000 1.866210 2.820435 11 H 2.259243 3.197136 2.075320 2.262963 2.332464 12 C 3.155376 4.227608 2.863195 2.299542 2.839735 13 H 4.193538 5.260802 3.747082 2.984747 3.888647 14 C 2.821240 3.758544 3.024577 2.700620 2.199996 15 H 3.782565 4.638281 4.109684 3.767572 2.895159 16 H 2.561334 3.364827 2.677065 2.353650 2.405846 6 7 8 9 10 6 H 0.000000 7 H 1.782827 0.000000 8 H 3.849515 4.228497 0.000000 9 H 3.451517 4.926414 3.454255 0.000000 10 C 2.475359 3.874373 3.103028 1.079107 0.000000 11 H 1.831331 3.351139 2.926459 1.774076 1.053445 12 C 2.670747 3.764570 3.881570 2.095208 1.346237 13 H 3.681635 4.763881 4.685161 2.404496 2.099277 14 C 2.491198 2.850940 4.067995 3.434869 2.478003 15 H 3.116146 3.258314 5.145942 4.295229 3.397089 16 H 3.041727 2.989847 3.585696 3.803036 2.897653 11 12 13 14 15 11 H 0.000000 12 C 2.132023 0.000000 13 H 3.038180 1.077445 0.000000 14 C 2.858848 1.477197 2.183058 0.000000 15 H 3.782431 2.214591 2.564281 1.092862 0.000000 16 H 3.262980 2.144052 2.801714 1.075989 1.825875 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 -1.546399 0.071641 -0.073109 2 1 0 -2.604995 0.241094 -0.188298 3 6 0 -1.049144 -1.095370 -0.512717 4 1 0 -0.125191 -1.310319 -0.967201 5 6 0 -0.845563 1.184930 0.568666 6 1 0 -0.358907 0.905128 1.486677 7 1 0 -1.331855 2.132418 0.634854 8 1 0 -1.805249 -1.804435 -0.833912 9 1 0 1.246621 -2.063358 0.763252 10 6 0 0.841870 -1.074627 0.611400 11 1 0 0.027387 -0.868885 1.247038 12 6 0 1.600731 -0.142509 0.005068 13 1 0 2.619188 -0.374481 -0.259173 14 6 0 1.035280 1.095536 -0.569059 15 1 0 1.672864 1.981874 -0.616389 16 1 0 0.439487 0.923358 -1.448342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8223437 3.3545771 2.4478557 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 228.1842543062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.501677310 A.U. after 13 cycles Convg = 0.7226D-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 -0.008792206 -0.008225648 0.004681029 2 1 0.007924077 0.001762649 0.006042178 3 6 0.002966391 -0.091903234 -0.001984497 4 1 -0.000562023 0.000310948 0.001091189 5 6 0.013818073 0.039820198 -0.069614285 6 1 -0.004781294 0.000446473 0.002601936 7 1 -0.004591980 -0.006069372 -0.003078821 8 1 0.001291845 0.002239343 0.001978011 9 1 -0.001678574 0.002332331 -0.000866313 10 6 -0.008333144 0.089722792 -0.008472519 11 1 -0.000119707 -0.001289314 0.000056944 12 6 0.004204824 -0.005718311 0.003215566 13 1 0.001961845 -0.001465139 -0.000900463 14 6 -0.008992292 -0.019328260 0.064875224 15 1 0.008420925 -0.005172358 0.006056963 16 1 -0.002736759 0.002536902 -0.005682143 ------------------------------------------------------------------- Cartesian Forces: Max 0.091903234 RMS 0.024398520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039478067 RMS 0.007167423 Search for a saddle point. Step number 36 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 35 36 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 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00348 0.00659 0.01144 0.01241 0.01429 Eigenvalues --- 0.01615 0.01654 0.01908 0.02148 0.02318 Eigenvalues --- 0.02603 0.02816 0.02877 0.03389 0.03981 Eigenvalues --- 0.04165 0.04762 0.05737 0.06465 0.06924 Eigenvalues --- 0.07356 0.08360 0.08619 0.09003 0.10507 Eigenvalues --- 0.12203 0.18912 0.24071 0.28654 0.31070 Eigenvalues --- 0.34442 0.37987 0.38985 0.39481 0.39967 Eigenvalues --- 0.40265 0.40331 0.40386 0.46500 0.53235 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D21 D13 D15 R9 1 0.28644 0.24987 -0.24168 -0.23399 0.22949 D3 D29 D14 D16 D18 1 0.21777 -0.20470 -0.20460 -0.20150 -0.19380 RFO step: Lambda0=4.146681478D-03 Lambda=-5.37794638D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.03689144 RMS(Int)= 0.00222115 Iteration 2 RMS(Cart)= 0.00180130 RMS(Int)= 0.00132745 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00132744 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132744 Iteration 1 RMS(Cart)= 0.00019405 RMS(Int)= 0.00023298 Iteration 2 RMS(Cart)= 0.00010535 RMS(Int)= 0.00026018 Iteration 3 RMS(Cart)= 0.00005738 RMS(Int)= 0.00029402 Iteration 4 RMS(Cart)= 0.00003136 RMS(Int)= 0.00031655 Iteration 5 RMS(Cart)= 0.00001719 RMS(Int)= 0.00032990 Iteration 6 RMS(Cart)= 0.00000945 RMS(Int)= 0.00033752 Iteration 7 RMS(Cart)= 0.00000521 RMS(Int)= 0.00034180 Iteration 8 RMS(Cart)= 0.00000288 RMS(Int)= 0.00034420 Iteration 9 RMS(Cart)= 0.00000160 RMS(Int)= 0.00034553 Iteration 10 RMS(Cart)= 0.00000089 RMS(Int)= 0.00034628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03758 0.00043 0.00000 0.00056 0.00056 2.03814 R2 2.53705 -0.00282 0.00000 0.00884 0.00898 2.54603 R3 2.76602 0.00255 0.00000 -0.01743 -0.01637 2.74965 R4 7.14801 0.00305 0.00000 -0.00127 -0.00294 7.14507 R5 1.98776 0.00785 0.00000 -0.00109 0.00117 1.98893 R6 2.05071 -0.00034 0.00000 0.00122 0.00122 2.05193 R7 4.15740 0.03948 0.00000 0.00000 0.00000 4.15739 R8 3.92179 0.01680 0.00000 -0.02368 -0.02185 3.89994 R9 3.52663 0.01972 0.00000 -0.16752 -0.16406 3.36257 R10 4.34551 0.00464 0.00000 -0.04493 -0.04297 4.30253 R11 2.03343 0.00059 0.00000 -0.00221 -0.00221 2.03122 R12 2.01643 0.01522 0.00000 0.03133 0.03173 2.04816 R13 4.15739 -0.02946 0.00000 0.00000 0.00000 4.15739 R14 5.47106 -0.02015 0.00000 -0.02666 -0.02547 5.44559 R15 5.38750 -0.01382 0.00000 -0.00140 -0.00175 5.38575 R16 2.03922 -0.00039 0.00000 -0.00101 -0.00101 2.03821 R17 1.99072 0.00274 0.00000 -0.00201 -0.00190 1.98882 R18 2.54402 -0.01486 0.00000 -0.01671 -0.01745 2.52657 R19 2.03608 0.00009 0.00000 0.00078 0.00078 2.03685 R20 2.79150 0.00101 0.00000 -0.01192 -0.01146 2.78004 R21 2.06521 0.00095 0.00000 -0.02569 -0.02514 2.04007 R22 2.03332 -0.00094 0.00000 -0.00258 -0.00258 2.03075 A1 2.05473 -0.00303 0.00000 -0.04467 -0.04550 2.00922 A2 1.97947 0.00901 0.00000 0.06433 0.06591 2.04538 A3 2.40515 0.00343 0.00000 -0.02898 -0.02990 2.37524 A4 2.24897 -0.00599 0.00000 -0.01949 -0.02060 2.22837 A5 1.64760 0.00205 0.00000 0.02371 0.02289 1.67048 A6 2.27109 -0.00643 0.00000 0.02838 0.02449 2.29559 A7 1.98977 0.00387 0.00000 -0.04114 -0.04381 1.94596 A8 1.71414 -0.00102 0.00000 0.01084 0.01134 1.72548 A9 1.38941 0.00436 0.00000 0.03001 0.03136 1.42077 A10 1.92902 0.00432 0.00000 0.02168 0.02853 1.95755 A11 1.50377 -0.01082 0.00000 -0.08585 -0.08700 1.41677 A12 2.42842 -0.00084 0.00000 0.07837 0.07715 2.50557 A13 2.32363 -0.00040 0.00000 0.06327 0.06265 2.38628 A14 1.95283 0.00483 0.00000 0.02671 0.02214 1.97497 A15 1.97451 0.00389 0.00000 0.05092 0.05083 2.02534 A16 2.07642 -0.01195 0.00000 -0.04967 -0.04907 2.02736 A17 1.72308 0.01027 0.00000 0.02531 0.02396 1.74704 A18 1.96501 0.00104 0.00000 0.00062 0.00062 1.96564 A19 1.61479 -0.00136 0.00000 0.00568 0.00520 1.61999 A20 1.59817 -0.00296 0.00000 -0.00204 -0.00244 1.59574 A21 1.74914 0.00254 0.00000 -0.01269 -0.01276 1.73638 A22 1.96672 0.00424 0.00000 0.00254 0.00273 1.96945 A23 1.83477 -0.00448 0.00000 0.00414 0.00244 1.83721 A24 1.76979 0.00523 0.00000 -0.05482 -0.05301 1.71678 A25 1.70562 -0.01272 0.00000 -0.01707 -0.02071 1.68492 A26 1.96496 0.00026 0.00000 0.02408 0.02460 1.98956 A27 2.07870 0.00205 0.00000 -0.02657 -0.02674 2.05196 A28 2.18018 0.00109 0.00000 0.00864 0.00849 2.18867 A29 2.09027 0.00146 0.00000 0.00389 0.00446 2.09474 A30 1.54479 -0.00399 0.00000 0.07909 0.07824 1.62303 A31 2.08773 -0.00521 0.00000 -0.01224 -0.01314 2.07459 A32 2.14072 0.00534 0.00000 0.03925 0.04062 2.18134 A33 2.03415 0.00012 0.00000 -0.02276 -0.02346 2.01070 A34 1.73181 0.00182 0.00000 -0.03163 -0.03163 1.70018 A35 1.52650 0.00099 0.00000 0.02122 0.02096 1.54746 A36 2.04712 0.00497 0.00000 -0.01673 -0.01697 2.03015 A37 1.78004 0.00302 0.00000 -0.01007 -0.00960 1.77044 A38 1.51430 -0.00067 0.00000 0.00577 0.00528 1.51958 A39 2.06376 -0.00703 0.00000 0.04500 0.04469 2.10845 A40 1.97735 0.00260 0.00000 -0.01078 -0.01039 1.96696 A41 2.00141 -0.00024 0.00000 -0.02755 -0.02741 1.97400 A42 0.42188 -0.00352 0.00000 0.01995 0.01936 0.44123 D1 2.51558 0.00770 0.00000 0.02148 0.02292 2.53850 D2 -0.12536 0.00156 0.00000 -0.00341 -0.00483 -0.13019 D3 -2.81766 -0.00055 0.00000 -0.09666 -0.09571 -2.91336 D4 -2.44289 -0.00053 0.00000 -0.07987 -0.07911 -2.52200 D5 -0.63319 0.00831 0.00000 0.05180 0.05304 -0.58015 D6 3.00905 0.00217 0.00000 0.02691 0.02529 3.03434 D7 0.31675 0.00006 0.00000 -0.06634 -0.06559 0.25117 D8 0.69152 0.00008 0.00000 -0.04955 -0.04899 0.64253 D9 -0.13084 0.00307 0.00000 0.08901 0.08904 -0.04180 D10 -2.77178 -0.00306 0.00000 0.06412 0.06129 -2.71049 D11 0.81910 -0.00518 0.00000 -0.02913 -0.02959 0.78952 D12 1.19386 -0.00516 0.00000 -0.01234 -0.01299 1.18088 D13 2.09164 -0.00446 0.00000 0.06760 0.06791 2.15954 D14 -0.27421 0.00310 0.00000 0.06249 0.06344 -0.21076 D15 -2.50656 -0.00058 0.00000 0.09557 0.09683 -2.40974 D16 -1.04303 -0.00501 0.00000 0.03871 0.03763 -1.00540 D17 2.87431 0.00255 0.00000 0.03360 0.03317 2.90748 D18 0.64196 -0.00113 0.00000 0.06668 0.06655 0.70850 D19 -2.59680 -0.00379 0.00000 0.11136 0.10966 -2.48714 D20 -0.13192 -0.00124 0.00000 0.01774 0.01806 -0.11386 D21 0.70113 -0.00209 0.00000 -0.14841 -0.14974 0.55139 D22 -2.92771 0.00391 0.00000 -0.13832 -0.13777 -3.06548 D23 -0.57229 -0.00032 0.00000 -0.10211 -0.10069 -0.67298 D24 2.72264 0.00460 0.00000 0.07787 0.08002 2.80266 D25 -1.27023 0.00680 0.00000 0.04833 0.04917 -1.22106 D26 0.23264 -0.00079 0.00000 0.01343 0.01017 0.24281 D27 2.52295 0.00140 0.00000 -0.01610 -0.02068 2.50227 D28 2.98137 0.00266 0.00000 0.09870 0.09893 3.08030 D29 -1.20721 0.00067 0.00000 0.12381 0.12515 -1.08206 D30 -1.24952 -0.00423 0.00000 -0.00417 -0.00459 -1.25411 D31 0.72606 -0.00139 0.00000 -0.01243 -0.01287 0.71320 D32 0.73779 0.00067 0.00000 0.05168 0.05157 0.78936 D33 2.71337 0.00350 0.00000 0.04342 0.04330 2.75667 D34 -2.29529 -0.00503 0.00000 -0.01842 -0.01852 -2.31380 D35 0.62213 -0.00370 0.00000 0.00137 0.00132 0.62344 D36 -0.07138 -0.00169 0.00000 -0.03153 -0.03263 -0.10401 D37 2.84604 -0.00036 0.00000 -0.01173 -0.01280 2.83324 D38 2.67916 0.00913 0.00000 -0.00740 -0.00744 2.67172 D39 -0.68661 0.01047 0.00000 0.01240 0.01239 -0.67422 D40 1.15539 -0.00040 0.00000 -0.04381 -0.04417 1.11122 D41 1.28787 0.00054 0.00000 -0.05945 -0.06006 1.22781 D42 -2.85111 0.00311 0.00000 -0.04745 -0.04807 -2.89919 D43 -0.43649 -0.00272 0.00000 -0.05162 -0.05200 -0.48850 D44 0.37532 -0.00160 0.00000 -0.02044 -0.02055 0.35477 D45 0.50780 -0.00067 0.00000 -0.03608 -0.03644 0.47136 D46 2.65201 0.00190 0.00000 -0.02409 -0.02445 2.62755 D47 -1.21656 -0.00393 0.00000 -0.02825 -0.02838 -1.24495 D48 -2.98403 -0.00098 0.00000 -0.00025 -0.00050 -2.98452 D49 -2.85155 -0.00004 0.00000 -0.01589 -0.01639 -2.86793 D50 -0.70734 0.00253 0.00000 -0.00390 -0.00440 -0.71174 D51 1.70728 -0.00330 0.00000 -0.00806 -0.00833 1.69895 D52 -0.17931 0.00113 0.00000 -0.00058 -0.00060 -0.17991 D53 -2.45266 -0.00309 0.00000 -0.00206 -0.00208 -2.45474 D54 1.42552 0.00174 0.00000 -0.00508 -0.00509 1.42043 Item Value Threshold Converged? Maximum Force 0.008497 0.000450 NO RMS Force 0.002000 0.000300 NO Maximum Displacement 0.175820 0.001800 NO RMS Displacement 0.036792 0.001200 NO Predicted change in Energy=-5.956220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137896 -0.353092 -0.241887 2 1 0 0.028352 -1.337054 0.185970 3 6 0 1.325028 -0.115365 -0.833003 4 1 0 1.581543 0.457410 -1.677918 5 6 0 -1.001831 0.545944 -0.142237 6 1 0 -0.816709 1.491644 0.333935 7 1 0 -1.937927 0.097929 0.170360 8 1 0 2.024929 -0.927494 -0.660881 9 1 0 2.122065 2.545594 -1.192905 10 6 0 1.165867 2.068414 -1.046945 11 1 0 0.985532 1.765825 -0.055207 12 6 0 0.228232 2.263283 -1.979918 13 1 0 0.426553 2.958010 -2.779791 14 6 0 -0.972087 1.431156 -2.156065 15 1 0 -1.882655 1.851726 -2.555360 16 1 0 -0.747515 0.458130 -2.553062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078537 0.000000 3 C 1.347299 2.052364 0.000000 4 H 2.191624 3.017712 1.052498 0.000000 5 C 1.455051 2.171331 2.515703 3.006655 0.000000 6 H 2.155433 2.955935 2.920832 3.296787 1.074875 7 H 2.163888 2.434271 3.420396 3.991494 1.083840 8 H 2.016528 2.207083 1.085837 1.774518 3.406066 9 H 3.639195 4.621676 2.800982 2.210862 3.855027 10 C 2.751096 3.796213 2.199998 1.779395 2.799165 11 H 2.289791 3.256104 2.063758 2.168033 2.333515 12 C 3.142345 4.206358 2.859430 2.276803 2.799889 13 H 4.181827 5.234680 3.747382 2.966669 3.849030 14 C 2.842478 3.761515 3.069032 2.774497 2.199998 15 H 3.781007 4.619000 4.138259 3.835973 2.881681 16 H 2.604528 3.365554 2.753713 2.488049 2.425791 6 7 8 9 10 6 H 0.000000 7 H 1.796197 0.000000 8 H 3.862226 4.176923 0.000000 9 H 3.475406 4.932858 3.514943 0.000000 10 C 2.483969 3.872748 3.140461 1.078573 0.000000 11 H 1.864049 3.373331 2.949772 1.787206 1.052437 12 C 2.653534 3.742285 3.892177 2.070192 1.337001 13 H 3.659402 4.740698 4.705500 2.358613 2.083440 14 C 2.495576 2.850016 4.096451 3.426869 2.491404 15 H 3.100633 3.241668 5.155806 4.286668 3.408190 16 H 3.067195 2.993969 3.631357 3.800266 2.919320 11 12 13 14 15 11 H 0.000000 12 C 2.127317 0.000000 13 H 3.026073 1.077856 0.000000 14 C 2.890999 1.471132 2.162524 0.000000 15 H 3.805869 2.226288 2.570345 1.079560 0.000000 16 H 3.309500 2.130529 2.771145 1.074624 1.797403 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 -1.550112 0.119356 -0.076414 2 1 0 -2.591805 0.307656 -0.282964 3 6 0 -1.091734 -1.077289 -0.492522 4 1 0 -0.155037 -1.372543 -0.870908 5 6 0 -0.801634 1.177288 0.585201 6 1 0 -0.315678 0.907242 1.505135 7 1 0 -1.287376 2.144711 0.638649 8 1 0 -1.897630 -1.707330 -0.856693 9 1 0 1.235259 -2.094019 0.689368 10 6 0 0.822801 -1.102296 0.590956 11 1 0 0.017264 -0.907515 1.239644 12 6 0 1.577670 -0.174691 -0.006784 13 1 0 2.591651 -0.422829 -0.275193 14 6 0 1.076342 1.093922 -0.557711 15 1 0 1.706799 1.969621 -0.591258 16 1 0 0.496561 0.957261 -1.452136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8330579 3.3624206 2.4399481 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 228.3900215870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.499685604 A.U. after 14 cycles Convg = 0.2811D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009467913 0.001995359 -0.005049914 2 1 0.000483511 0.004797754 0.008297438 3 6 0.000643912 -0.100527546 0.001106897 4 1 0.001514527 -0.006251700 0.002655039 5 6 -0.011640422 0.027008211 -0.063244893 6 1 -0.001740604 -0.001278374 0.003515175 7 1 0.003641285 0.002610688 -0.006096155 8 1 0.005286931 0.004211279 -0.001104043 9 1 -0.000890145 0.002283660 0.002850822 10 6 -0.009021880 0.092912936 -0.006957445 11 1 0.000928558 -0.002351908 0.001668704 12 6 -0.002525459 0.005878060 -0.008201118 13 1 0.003858916 -0.001777898 -0.001959547 14 6 -0.001174973 -0.032527796 0.072892112 15 1 0.002594083 0.003141281 0.003851147 16 1 -0.001426152 -0.000124005 -0.004224219 ------------------------------------------------------------------- Cartesian Forces: Max 0.100527546 RMS 0.025287154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040173809 RMS 0.007183287 Search for a saddle point. Step number 37 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 36 37 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 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00092 0.00609 0.01126 0.01229 0.01405 Eigenvalues --- 0.01584 0.01666 0.01904 0.02172 0.02337 Eigenvalues --- 0.02584 0.02816 0.02919 0.03382 0.03966 Eigenvalues --- 0.04154 0.04942 0.05741 0.06559 0.07040 Eigenvalues --- 0.07556 0.08551 0.08712 0.09485 0.10866 Eigenvalues --- 0.12343 0.19102 0.24272 0.28294 0.31200 Eigenvalues --- 0.34247 0.37992 0.38987 0.39492 0.39989 Eigenvalues --- 0.40263 0.40334 0.40386 0.46280 0.53430 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D29 D22 D3 D4 1 0.30341 -0.28514 0.23366 0.22836 0.21937 R9 D15 D28 D13 D19 1 0.21504 -0.21432 -0.21053 -0.19239 -0.18596 RFO step: Lambda0=3.321128737D-03 Lambda=-7.15878475D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.05048637 RMS(Int)= 0.00332908 Iteration 2 RMS(Cart)= 0.00239344 RMS(Int)= 0.00169937 Iteration 3 RMS(Cart)= 0.00000758 RMS(Int)= 0.00169935 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00169935 Iteration 1 RMS(Cart)= 0.00016931 RMS(Int)= 0.00018924 Iteration 2 RMS(Cart)= 0.00008879 RMS(Int)= 0.00021149 Iteration 3 RMS(Cart)= 0.00004664 RMS(Int)= 0.00023785 Iteration 4 RMS(Cart)= 0.00002454 RMS(Int)= 0.00025455 Iteration 5 RMS(Cart)= 0.00001294 RMS(Int)= 0.00026398 Iteration 6 RMS(Cart)= 0.00000684 RMS(Int)= 0.00026912 Iteration 7 RMS(Cart)= 0.00000363 RMS(Int)= 0.00027188 Iteration 8 RMS(Cart)= 0.00000193 RMS(Int)= 0.00027335 Iteration 9 RMS(Cart)= 0.00000103 RMS(Int)= 0.00027414 Iteration 10 RMS(Cart)= 0.00000055 RMS(Int)= 0.00027456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03814 -0.00113 0.00000 -0.00046 -0.00046 2.03768 R2 2.54603 -0.00452 0.00000 -0.02403 -0.02193 2.52410 R3 2.74965 0.00802 0.00000 0.01032 0.01420 2.76385 R4 7.14507 0.00176 0.00000 0.03422 0.03223 7.17730 R5 1.98893 0.00775 0.00000 -0.01295 -0.00855 1.98038 R6 2.05193 0.00008 0.00000 0.00117 0.00117 2.05311 R7 4.15739 0.04017 0.00000 0.00000 0.00000 4.15740 R8 3.89994 0.01821 0.00000 0.04952 0.04998 3.94992 R9 3.36257 0.02245 0.00000 -0.12542 -0.12021 3.24236 R10 4.30253 0.00789 0.00000 -0.01186 -0.01236 4.29017 R11 2.03122 0.00013 0.00000 -0.00161 -0.00161 2.02961 R12 2.04816 0.00489 0.00000 -0.03270 -0.03167 2.01649 R13 4.15739 -0.02940 0.00000 0.00000 0.00000 4.15739 R14 5.44559 -0.01754 0.00000 0.06035 0.06231 5.50790 R15 5.38575 -0.01632 0.00000 -0.04023 -0.04029 5.34546 R16 2.03821 -0.00016 0.00000 -0.00053 -0.00053 2.03767 R17 1.98882 0.00313 0.00000 0.00143 0.00099 1.98981 R18 2.52657 -0.00761 0.00000 0.00438 0.00253 2.52909 R19 2.03685 0.00102 0.00000 0.00064 0.00064 2.03750 R20 2.78004 0.00326 0.00000 0.01871 0.01768 2.79771 R21 2.04007 0.00876 0.00000 -0.01278 -0.01234 2.02773 R22 2.03075 0.00137 0.00000 0.00361 0.00361 2.03436 A1 2.00922 -0.00083 0.00000 -0.01912 -0.01932 1.98991 A2 2.04538 -0.00065 0.00000 -0.04729 -0.04739 1.99799 A3 2.37524 0.00016 0.00000 -0.05261 -0.05302 2.32223 A4 2.22837 0.00147 0.00000 0.06491 0.06274 2.29111 A5 1.67048 0.00518 0.00000 0.02554 0.02306 1.69354 A6 2.29559 -0.00933 0.00000 0.02153 0.01461 2.31020 A7 1.94596 0.00785 0.00000 0.01947 0.01942 1.96538 A8 1.72548 -0.00341 0.00000 -0.02208 -0.02175 1.70373 A9 1.42077 0.00200 0.00000 -0.02509 -0.02444 1.39633 A10 1.95755 0.00309 0.00000 -0.00348 -0.00125 1.95630 A11 1.41677 -0.00959 0.00000 -0.07001 -0.06890 1.34786 A12 2.50557 -0.00316 0.00000 0.02021 0.01912 2.52469 A13 2.38628 -0.00128 0.00000 0.03910 0.03824 2.42452 A14 1.97497 0.00599 0.00000 0.02471 0.02030 1.99527 A15 2.02534 -0.00007 0.00000 -0.02101 -0.02059 2.00475 A16 2.02736 -0.00581 0.00000 -0.00102 0.00103 2.02839 A17 1.74704 0.00405 0.00000 -0.01535 -0.01550 1.73154 A18 1.96564 -0.00088 0.00000 0.00548 0.00405 1.96969 A19 1.61999 -0.00007 0.00000 0.05032 0.04906 1.66905 A20 1.59574 -0.00210 0.00000 0.02286 0.02448 1.62021 A21 1.73638 0.00453 0.00000 0.01942 0.01914 1.75552 A22 1.96945 0.00271 0.00000 -0.03613 -0.03538 1.93407 A23 1.83721 -0.00497 0.00000 0.00697 0.00538 1.84259 A24 1.71678 0.00589 0.00000 -0.06567 -0.06420 1.65258 A25 1.68492 -0.01283 0.00000 0.01056 0.00962 1.69454 A26 1.98956 -0.00119 0.00000 0.00707 0.00735 1.99691 A27 2.05196 0.00372 0.00000 0.00171 0.00167 2.05363 A28 2.18867 0.00113 0.00000 -0.00728 -0.00722 2.18145 A29 2.09474 0.00156 0.00000 -0.07032 -0.06787 2.02687 A30 1.62303 -0.00712 0.00000 0.07692 0.07345 1.69648 A31 2.07459 -0.00411 0.00000 0.00035 -0.00122 2.07336 A32 2.18134 0.00054 0.00000 -0.02076 -0.02150 2.15984 A33 2.01070 0.00370 0.00000 0.01978 0.02193 2.03263 A34 1.70018 0.00704 0.00000 0.04224 0.04084 1.74102 A35 1.54746 -0.00059 0.00000 0.00526 0.00411 1.55157 A36 2.03015 0.00780 0.00000 0.05364 0.05027 2.08042 A37 1.77044 0.00280 0.00000 0.06862 0.07109 1.84153 A38 1.51958 -0.00141 0.00000 -0.03519 -0.03480 1.48478 A39 2.10845 -0.01151 0.00000 -0.05433 -0.05458 2.05387 A40 1.96696 0.00320 0.00000 0.00684 0.00550 1.97246 A41 1.97400 0.00319 0.00000 -0.01933 -0.02205 1.95195 A42 0.44123 -0.00537 0.00000 -0.06019 -0.06063 0.38060 D1 2.53850 0.00749 0.00000 0.02752 0.02740 2.56590 D2 -0.13019 0.00137 0.00000 -0.07106 -0.07201 -0.20220 D3 -2.91336 0.00069 0.00000 -0.10343 -0.10377 -3.01713 D4 -2.52200 0.00036 0.00000 -0.10730 -0.10765 -2.62965 D5 -0.58015 0.00795 0.00000 0.10935 0.10969 -0.47047 D6 3.03434 0.00183 0.00000 0.01077 0.01028 3.04462 D7 0.25117 0.00115 0.00000 -0.02160 -0.02148 0.22968 D8 0.64253 0.00082 0.00000 -0.02547 -0.02536 0.61717 D9 -0.04180 0.00264 0.00000 0.09488 0.09617 0.05437 D10 -2.71049 -0.00348 0.00000 -0.00369 -0.00324 -2.71373 D11 0.78952 -0.00416 0.00000 -0.03607 -0.03500 0.75452 D12 1.18088 -0.00449 0.00000 -0.03993 -0.03888 1.14200 D13 2.15954 -0.00401 0.00000 0.03051 0.03060 2.19014 D14 -0.21076 0.00453 0.00000 0.04809 0.04715 -0.16362 D15 -2.40974 -0.00200 0.00000 0.07469 0.07323 -2.33651 D16 -1.00540 -0.00448 0.00000 -0.05243 -0.05167 -1.05706 D17 2.90748 0.00405 0.00000 -0.03485 -0.03511 2.87236 D18 0.70850 -0.00247 0.00000 -0.00825 -0.00904 0.69947 D19 -2.48714 -0.00606 0.00000 0.11622 0.11655 -2.37059 D20 -0.11386 0.00085 0.00000 0.05682 0.05692 -0.05694 D21 0.55139 -0.00188 0.00000 -0.18366 -0.18406 0.36734 D22 -3.06548 0.00522 0.00000 -0.07983 -0.08080 3.13690 D23 -0.67298 0.00033 0.00000 -0.06773 -0.06636 -0.73934 D24 2.80266 0.00305 0.00000 0.01140 0.01104 2.81370 D25 -1.22106 0.00592 0.00000 -0.00633 -0.00687 -1.22793 D26 0.24281 -0.00299 0.00000 -0.03249 -0.03314 0.20967 D27 2.50227 -0.00012 0.00000 -0.05021 -0.05105 2.45122 D28 3.08030 0.00233 0.00000 0.13590 0.13884 -3.06404 D29 -1.08206 0.00247 0.00000 0.18555 0.18592 -0.89614 D30 -1.25411 -0.00217 0.00000 0.09001 0.09017 -1.16394 D31 0.71320 0.00119 0.00000 0.09883 0.09804 0.81124 D32 0.78936 -0.00167 0.00000 0.07754 0.07755 0.86691 D33 2.75667 0.00169 0.00000 0.08636 0.08542 2.84209 D34 -2.31380 -0.00324 0.00000 0.09928 0.09862 -2.21518 D35 0.62344 -0.00205 0.00000 0.09784 0.09655 0.72000 D36 -0.10401 -0.00114 0.00000 0.05796 0.05713 -0.04687 D37 2.83324 0.00005 0.00000 0.05652 0.05506 2.88830 D38 2.67172 0.01087 0.00000 0.06455 0.06477 2.73649 D39 -0.67422 0.01206 0.00000 0.06311 0.06270 -0.61152 D40 1.11122 0.00067 0.00000 -0.07491 -0.07951 1.03171 D41 1.22781 0.00181 0.00000 -0.11202 -0.11711 1.11070 D42 -2.89919 0.00284 0.00000 -0.00497 -0.00918 -2.90837 D43 -0.48850 -0.00212 0.00000 -0.09947 -0.10244 -0.59093 D44 0.35477 -0.00075 0.00000 -0.09920 -0.09896 0.25581 D45 0.47136 0.00040 0.00000 -0.13631 -0.13656 0.33480 D46 2.62755 0.00142 0.00000 -0.02926 -0.02863 2.59893 D47 -1.24495 -0.00354 0.00000 -0.12376 -0.12188 -1.36683 D48 -2.98452 -0.00041 0.00000 -0.10242 -0.10326 -3.08778 D49 -2.86793 0.00074 0.00000 -0.13953 -0.14086 -3.00879 D50 -0.71174 0.00177 0.00000 -0.03248 -0.03293 -0.74467 D51 1.69895 -0.00319 0.00000 -0.12698 -0.12618 1.57276 D52 -0.17991 0.00207 0.00000 0.06727 0.06671 -0.11320 D53 -2.45474 -0.00260 0.00000 -0.03119 -0.02917 -2.48391 D54 1.42043 0.00240 0.00000 0.05381 0.05235 1.47278 Item Value Threshold Converged? Maximum Force 0.006910 0.000450 NO RMS Force 0.001790 0.000300 NO Maximum Displacement 0.183945 0.001800 NO RMS Displacement 0.050394 0.001200 NO Predicted change in Energy=-1.816420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159185 -0.324430 -0.246427 2 1 0 0.018510 -1.333707 0.106113 3 6 0 1.347899 -0.108318 -0.815933 4 1 0 1.651849 0.516052 -1.600804 5 6 0 -1.020446 0.531094 -0.121327 6 1 0 -0.859358 1.446542 0.416759 7 1 0 -1.929336 0.043741 0.152652 8 1 0 2.045165 -0.924812 -0.649953 9 1 0 2.128523 2.523132 -1.209255 10 6 0 1.161152 2.069762 -1.063106 11 1 0 0.951962 1.802283 -0.066402 12 6 0 0.241750 2.245286 -2.019683 13 1 0 0.486986 2.863055 -2.868640 14 6 0 -1.002766 1.449736 -2.120268 15 1 0 -1.868948 1.929477 -2.533751 16 1 0 -0.844855 0.473166 -2.544890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078292 0.000000 3 C 1.335696 2.029538 0.000000 4 H 2.183756 3.000494 1.047971 0.000000 5 C 1.462566 2.146774 2.549585 3.054543 0.000000 6 H 2.147926 2.932053 2.968014 3.352988 1.074025 7 H 2.157947 2.386134 3.420753 4.015292 1.067080 8 H 2.019954 2.201400 1.086458 1.770566 3.434687 9 H 3.593597 4.588851 2.772833 2.099738 3.881728 10 C 2.720856 3.775752 2.200000 1.715785 2.830869 11 H 2.276799 3.276511 2.090206 2.120995 2.347196 12 C 3.123251 4.168697 2.865664 2.270261 2.852253 13 H 4.140473 5.165407 3.712658 2.910796 3.906165 14 C 2.830031 3.707739 3.107161 2.861571 2.199996 15 H 3.798061 4.602146 4.177512 3.906938 2.914656 16 H 2.631956 3.322349 2.852295 2.669581 2.430607 6 7 8 9 10 6 H 0.000000 7 H 1.783944 0.000000 8 H 3.898390 4.168804 0.000000 9 H 3.567969 4.946554 3.494007 0.000000 10 C 2.580866 3.890238 3.149547 1.078291 0.000000 11 H 1.908108 3.382652 2.995442 1.791657 1.052960 12 C 2.790463 3.778817 3.895893 2.072174 1.338338 13 H 3.822695 4.786998 4.658157 2.358761 2.084170 14 C 2.541079 2.828696 4.134028 3.433235 2.486879 15 H 3.155631 3.282744 5.197686 4.252821 3.371050 16 H 3.117537 2.938919 3.727914 3.850618 2.961227 11 12 13 14 15 11 H 0.000000 12 C 2.125079 0.000000 13 H 3.032157 1.078196 0.000000 14 C 2.857205 1.480486 2.185611 0.000000 15 H 3.749869 2.195232 2.556197 1.073028 0.000000 16 H 3.337365 2.144053 2.755029 1.076536 1.780374 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 -1.525552 0.097238 -0.087771 2 1 0 -2.538772 0.316560 -0.384415 3 6 0 -1.093999 -1.105888 -0.475499 4 1 0 -0.149586 -1.459060 -0.761153 5 6 0 -0.831283 1.207200 0.564207 6 1 0 -0.416196 0.976731 1.527596 7 1 0 -1.327243 2.151754 0.541811 8 1 0 -1.896009 -1.737339 -0.847572 9 1 0 1.213582 -2.089180 0.706369 10 6 0 0.823626 -1.089235 0.602668 11 1 0 0.037780 -0.857769 1.264178 12 6 0 1.584095 -0.188292 -0.030684 13 1 0 2.564426 -0.482554 -0.369606 14 6 0 1.079587 1.113980 -0.522008 15 1 0 1.764937 1.939431 -0.539739 16 1 0 0.528235 1.031399 -1.442943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7680969 3.3813629 2.4130831 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 228.0179591973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.499718580 A.U. after 13 cycles Convg = 0.8179D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003199685 -0.012106979 -0.004322260 2 1 0.002842119 0.003152475 0.012017292 3 6 0.010121233 -0.094648009 0.003045657 4 1 0.004135005 -0.007412886 0.001448974 5 6 0.006782289 0.042856960 -0.071034588 6 1 -0.002570257 0.001048256 0.003298750 7 1 -0.006129535 -0.002854097 -0.003580291 8 1 0.001719619 0.001956760 -0.001848372 9 1 -0.000288209 0.001371439 0.002905226 10 6 -0.015798787 0.100211691 -0.014171732 11 1 0.000477924 -0.001635400 0.001701988 12 6 0.002029199 -0.000560335 0.004409381 13 1 0.000935488 -0.002385319 -0.001463841 14 6 0.004537147 -0.033032312 0.065622827 15 1 -0.006011816 0.003093091 0.005762085 16 1 0.000418264 0.000944666 -0.003791098 ------------------------------------------------------------------- Cartesian Forces: Max 0.100211691 RMS 0.026041645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042414545 RMS 0.007790705 Search for a saddle point. Step number 38 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 37 38 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 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00136 0.00480 0.01072 0.01238 0.01440 Eigenvalues --- 0.01551 0.01793 0.02054 0.02176 0.02327 Eigenvalues --- 0.02556 0.02784 0.02879 0.03381 0.04043 Eigenvalues --- 0.04112 0.05141 0.05671 0.06554 0.07099 Eigenvalues --- 0.07590 0.08553 0.08700 0.09619 0.10998 Eigenvalues --- 0.12448 0.19243 0.24479 0.27869 0.31497 Eigenvalues --- 0.34197 0.38048 0.38986 0.39519 0.39990 Eigenvalues --- 0.40255 0.40342 0.40397 0.45895 0.53681 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D29 D28 D22 D50 1 0.29814 -0.26365 -0.22926 0.20801 0.17402 D34 D49 D46 R9 D9 1 -0.16822 0.16394 0.16330 0.15991 -0.15803 RFO step: Lambda0=7.135719729D-05 Lambda=-8.07244491D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04637230 RMS(Int)= 0.00387976 Iteration 2 RMS(Cart)= 0.00297958 RMS(Int)= 0.00194542 Iteration 3 RMS(Cart)= 0.00001208 RMS(Int)= 0.00194538 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00194538 Iteration 1 RMS(Cart)= 0.00007099 RMS(Int)= 0.00008961 Iteration 2 RMS(Cart)= 0.00003909 RMS(Int)= 0.00010005 Iteration 3 RMS(Cart)= 0.00002158 RMS(Int)= 0.00011323 Iteration 4 RMS(Cart)= 0.00001194 RMS(Int)= 0.00012213 Iteration 5 RMS(Cart)= 0.00000662 RMS(Int)= 0.00012746 Iteration 6 RMS(Cart)= 0.00000367 RMS(Int)= 0.00013053 Iteration 7 RMS(Cart)= 0.00000204 RMS(Int)= 0.00013228 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00013326 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00013381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03768 0.00061 0.00000 0.00085 0.00085 2.03853 R2 2.52410 0.00156 0.00000 -0.00218 -0.00052 2.52358 R3 2.76385 0.00545 0.00000 0.01618 0.01748 2.78133 R4 7.17730 0.00665 0.00000 0.09742 0.09549 7.27279 R5 1.98038 0.00983 0.00000 -0.01909 -0.01794 1.96244 R6 2.05311 -0.00065 0.00000 -0.00178 -0.00178 2.05133 R7 4.15740 0.04241 0.00000 0.00000 0.00000 4.15740 R8 3.94992 0.01896 0.00000 0.00420 0.00481 3.95473 R9 3.24236 0.02399 0.00000 0.09968 0.10067 3.34303 R10 4.29017 0.00677 0.00000 -0.00526 -0.00426 4.28591 R11 2.02961 0.00216 0.00000 0.00646 0.00646 2.03608 R12 2.01649 0.01563 0.00000 0.01931 0.02021 2.03670 R13 4.15739 -0.03409 0.00000 0.00000 0.00000 4.15739 R14 5.50790 -0.02019 0.00000 -0.04748 -0.04689 5.46101 R15 5.34546 -0.01575 0.00000 -0.03201 -0.03294 5.31252 R16 2.03767 -0.00008 0.00000 0.00125 0.00125 2.03892 R17 1.98981 0.00272 0.00000 0.00177 0.00160 1.99141 R18 2.52909 -0.01347 0.00000 -0.01687 -0.01661 2.51248 R19 2.03750 0.00000 0.00000 -0.00046 -0.00046 2.03704 R20 2.79771 0.00144 0.00000 0.00485 0.00487 2.80258 R21 2.02773 0.01291 0.00000 0.02041 0.02130 2.04903 R22 2.03436 0.00070 0.00000 0.00283 0.00283 2.03719 A1 1.98991 0.00015 0.00000 0.04046 0.03530 2.02521 A2 1.99799 0.00408 0.00000 0.01801 0.02372 2.02171 A3 2.32223 0.00124 0.00000 0.10854 0.10513 2.42736 A4 2.29111 -0.00418 0.00000 -0.05448 -0.05594 2.23518 A5 1.69354 0.00475 0.00000 -0.04092 -0.04172 1.65182 A6 2.31020 -0.00902 0.00000 0.02791 0.02758 2.33778 A7 1.96538 0.00617 0.00000 0.02036 0.01455 1.97993 A8 1.70373 -0.00374 0.00000 0.02131 0.02014 1.72388 A9 1.39633 0.00180 0.00000 -0.00138 -0.00191 1.39442 A10 1.95630 0.00369 0.00000 -0.03705 -0.03122 1.92508 A11 1.34786 -0.00979 0.00000 0.05606 0.05560 1.40347 A12 2.52469 -0.00100 0.00000 -0.09288 -0.09322 2.43147 A13 2.42452 0.00014 0.00000 -0.09016 -0.09130 2.33321 A14 1.99527 0.00450 0.00000 0.00137 -0.00217 1.99310 A15 2.00475 0.00265 0.00000 0.00332 0.00039 2.00514 A16 2.02839 -0.00984 0.00000 -0.01240 -0.01038 2.01801 A17 1.73154 0.00862 0.00000 0.05169 0.05103 1.78257 A18 1.96969 -0.00037 0.00000 -0.01210 -0.01199 1.95770 A19 1.66905 -0.00139 0.00000 0.01137 0.01211 1.68116 A20 1.62021 -0.00326 0.00000 -0.00251 -0.00383 1.61638 A21 1.75552 0.00196 0.00000 -0.04262 -0.04168 1.71384 A22 1.93407 0.00243 0.00000 0.00526 0.00672 1.94079 A23 1.84259 -0.00491 0.00000 -0.00260 -0.00447 1.83812 A24 1.65258 0.00528 0.00000 0.04246 0.04318 1.69576 A25 1.69454 -0.01365 0.00000 0.01084 0.00915 1.70369 A26 1.99691 -0.00173 0.00000 -0.02139 -0.02023 1.97668 A27 2.05363 0.00446 0.00000 0.01284 0.01148 2.06510 A28 2.18145 0.00105 0.00000 0.00531 0.00581 2.18725 A29 2.02687 0.00157 0.00000 -0.00664 -0.00684 2.02003 A30 1.69648 -0.00523 0.00000 -0.03067 -0.03105 1.66543 A31 2.07336 -0.00359 0.00000 0.01398 0.01307 2.08643 A32 2.15984 0.00363 0.00000 -0.00292 -0.00099 2.15885 A33 2.03263 0.00025 0.00000 -0.01238 -0.01349 2.01914 A34 1.74102 0.00360 0.00000 -0.00222 -0.00264 1.73838 A35 1.55157 0.00068 0.00000 0.03116 0.03155 1.58312 A36 2.08042 0.00663 0.00000 0.01027 0.01022 2.09064 A37 1.84153 -0.00018 0.00000 -0.05439 -0.05217 1.78936 A38 1.48478 -0.00039 0.00000 0.02110 0.02051 1.50530 A39 2.05387 -0.00788 0.00000 0.03187 0.02856 2.08243 A40 1.97246 0.00240 0.00000 -0.00675 -0.00697 1.96549 A41 1.95195 0.00210 0.00000 -0.00933 -0.00616 1.94579 A42 0.38060 -0.00291 0.00000 0.04080 0.03963 0.42023 D1 2.56590 0.00780 0.00000 0.07645 0.07613 2.64203 D2 -0.20220 0.00335 0.00000 0.04504 0.04163 -0.16057 D3 -3.01713 0.00149 0.00000 0.15846 0.15867 -2.85847 D4 -2.62965 0.00111 0.00000 0.14084 0.14041 -2.48924 D5 -0.47047 0.00679 0.00000 0.02427 0.02354 -0.44693 D6 3.04462 0.00235 0.00000 -0.00714 -0.01097 3.03366 D7 0.22968 0.00048 0.00000 0.10628 0.10607 0.33575 D8 0.61717 0.00011 0.00000 0.08866 0.08781 0.70498 D9 0.05437 0.00158 0.00000 -0.06736 -0.06613 -0.01176 D10 -2.71373 -0.00286 0.00000 -0.09877 -0.10063 -2.81436 D11 0.75452 -0.00473 0.00000 0.01465 0.01641 0.77092 D12 1.14200 -0.00511 0.00000 -0.00297 -0.00185 1.14015 D13 2.19014 -0.00493 0.00000 -0.19757 -0.19728 1.99286 D14 -0.16362 0.00385 0.00000 -0.16791 -0.16728 -0.33090 D15 -2.33651 -0.00151 0.00000 -0.15794 -0.15718 -2.49369 D16 -1.05706 -0.00411 0.00000 -0.14416 -0.14420 -1.20127 D17 2.87236 0.00467 0.00000 -0.11450 -0.11421 2.75816 D18 0.69947 -0.00069 0.00000 -0.10453 -0.10410 0.59536 D19 -2.37059 -0.00777 0.00000 -0.08984 -0.09770 -2.46829 D20 -0.05694 0.00033 0.00000 0.03412 0.03197 -0.02496 D21 0.36734 -0.00097 0.00000 0.10563 0.10546 0.47280 D22 3.13690 0.00387 0.00000 0.14609 0.14617 -3.00011 D23 -0.73934 0.00097 0.00000 0.06402 0.06374 -0.67560 D24 2.81370 0.00287 0.00000 -0.08014 -0.07931 2.73440 D25 -1.22793 0.00660 0.00000 -0.06240 -0.06358 -1.29150 D26 0.20967 -0.00279 0.00000 0.03631 0.03181 0.24148 D27 2.45122 0.00094 0.00000 0.05405 0.04754 2.49876 D28 -3.06404 0.00350 0.00000 -0.06270 -0.06236 -3.12640 D29 -0.89614 0.00101 0.00000 -0.10180 -0.10187 -0.99801 D30 -1.16394 -0.00558 0.00000 0.02354 0.02628 -1.13767 D31 0.81124 -0.00283 0.00000 0.02213 0.02481 0.83604 D32 0.86691 -0.00153 0.00000 0.03941 0.04071 0.90763 D33 2.84209 0.00122 0.00000 0.03800 0.03925 2.88134 D34 -2.21518 -0.00427 0.00000 0.01975 0.01889 -2.19629 D35 0.72000 -0.00256 0.00000 0.01068 0.00922 0.72922 D36 -0.04687 -0.00200 0.00000 0.03349 0.03217 -0.01471 D37 2.88830 -0.00028 0.00000 0.02441 0.02251 2.91081 D38 2.73649 0.01051 0.00000 0.01837 0.01832 2.75481 D39 -0.61152 0.01223 0.00000 0.00930 0.00866 -0.60286 D40 1.03171 0.00186 0.00000 0.01048 0.01015 1.04186 D41 1.11070 0.00342 0.00000 0.00573 0.00442 1.11512 D42 -2.90837 0.00156 0.00000 -0.03360 -0.03549 -2.94385 D43 -0.59093 -0.00091 0.00000 -0.02164 -0.02211 -0.61304 D44 0.25581 -0.00093 0.00000 -0.01863 -0.01797 0.23784 D45 0.33480 0.00062 0.00000 -0.02338 -0.02370 0.31110 D46 2.59893 -0.00124 0.00000 -0.06271 -0.06361 2.53531 D47 -1.36683 -0.00371 0.00000 -0.05075 -0.05024 -1.41706 D48 -3.08778 0.00032 0.00000 -0.02467 -0.02446 -3.11224 D49 -3.00879 0.00187 0.00000 -0.02942 -0.03019 -3.03898 D50 -0.74467 0.00001 0.00000 -0.06875 -0.07010 -0.81477 D51 1.57276 -0.00246 0.00000 -0.05679 -0.05672 1.51604 D52 -0.11320 0.00165 0.00000 0.06705 0.06781 -0.04539 D53 -2.48391 -0.00049 0.00000 0.07856 0.08063 -2.40327 D54 1.47278 0.00175 0.00000 0.06589 0.06800 1.54077 Item Value Threshold Converged? Maximum Force 0.005723 0.000450 NO RMS Force 0.001850 0.000300 NO Maximum Displacement 0.314750 0.001800 NO RMS Displacement 0.046123 0.001200 NO Predicted change in Energy=-5.681786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170222 -0.349723 -0.214466 2 1 0 0.078569 -1.307835 0.272672 3 6 0 1.323998 -0.121773 -0.847067 4 1 0 1.594695 0.455808 -1.666552 5 6 0 -1.016102 0.518979 -0.149447 6 1 0 -0.884596 1.424140 0.420009 7 1 0 -1.944484 0.023419 0.083205 8 1 0 2.079962 -0.875875 -0.651623 9 1 0 2.134470 2.515167 -1.179535 10 6 0 1.162419 2.061617 -1.063167 11 1 0 0.948904 1.784461 -0.069132 12 6 0 0.258136 2.253997 -2.018658 13 1 0 0.508086 2.863093 -2.872189 14 6 0 -0.998628 1.474636 -2.130962 15 1 0 -1.896271 1.963977 -2.492198 16 1 0 -0.852109 0.517970 -2.605804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078741 0.000000 3 C 1.335418 2.052231 0.000000 4 H 2.187820 3.028146 1.038476 0.000000 5 C 1.471814 2.171115 2.524540 3.020242 0.000000 6 H 2.159118 2.900532 2.978794 3.382054 1.077446 7 H 2.167909 2.429173 3.401391 3.971700 1.077776 8 H 2.028558 2.246438 1.085519 1.743257 3.432698 9 H 3.605166 4.577224 2.778642 2.183919 3.869361 10 C 2.742136 3.783174 2.200000 1.769056 2.821448 11 H 2.276447 3.230575 2.092751 2.175803 2.338620 12 C 3.168942 4.238996 2.855341 2.268006 2.850951 13 H 4.183280 5.241305 3.698143 2.903326 3.902735 14 C 2.892656 3.831444 3.097015 2.824715 2.199997 15 H 3.848593 4.716912 4.174559 3.891415 2.889844 16 H 2.741632 3.533461 2.870168 2.621623 2.461825 6 7 8 9 10 6 H 0.000000 7 H 1.788524 0.000000 8 H 3.902188 4.188660 0.000000 9 H 3.586592 4.943803 3.432321 0.000000 10 C 2.607002 3.888607 3.104854 1.078950 0.000000 11 H 1.931531 3.390601 2.948894 1.781150 1.053808 12 C 2.818084 3.774234 3.870909 2.071948 1.329549 13 H 3.853403 4.776317 4.624024 2.373027 2.084004 14 C 2.554018 2.811265 4.146212 3.435728 2.480898 15 H 3.129835 3.225026 5.221390 4.274783 3.377461 16 H 3.158757 2.944254 3.789283 3.865578 2.969999 11 12 13 14 15 11 H 0.000000 12 C 2.120914 0.000000 13 H 3.035605 1.077955 0.000000 14 C 2.853072 1.483061 2.178857 0.000000 15 H 3.741457 2.224819 2.594943 1.084301 0.000000 16 H 3.358921 2.142702 2.724095 1.078032 1.787209 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 -1.564523 0.101249 -0.076280 2 1 0 -2.616549 0.275719 -0.239024 3 6 0 -1.092063 -1.072501 -0.503404 4 1 0 -0.164676 -1.396634 -0.840041 5 6 0 -0.817117 1.212199 0.534793 6 1 0 -0.430814 1.010941 1.520265 7 1 0 -1.286794 2.180217 0.471976 8 1 0 -1.869090 -1.761943 -0.818441 9 1 0 1.171564 -2.100818 0.737327 10 6 0 0.807148 -1.093695 0.606799 11 1 0 0.015490 -0.849966 1.258247 12 6 0 1.587908 -0.216168 -0.016147 13 1 0 2.562180 -0.522506 -0.361023 14 6 0 1.115361 1.099763 -0.510612 15 1 0 1.786335 1.950935 -0.478866 16 1 0 0.612066 1.028978 -1.461315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8096573 3.3392715 2.3958872 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 227.5851360327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.505676355 A.U. after 14 cycles Convg = 0.2884D-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 -0.000808572 -0.001644332 -0.009784059 2 1 0.002544147 0.004706345 0.007525754 3 6 0.013201844 -0.102987602 0.015402466 4 1 -0.000566200 -0.000417942 -0.006851931 5 6 -0.004277024 0.036458191 -0.069116219 6 1 -0.001458402 -0.000715988 0.001930422 7 1 0.000160782 0.000841300 -0.003963422 8 1 0.000562683 -0.000453469 -0.000039463 9 1 -0.000248136 0.000059895 0.000288995 10 6 -0.007254915 0.099220772 -0.005145771 11 1 -0.000920813 -0.001586811 0.000289511 12 6 -0.004987494 0.002603385 -0.003857791 13 1 0.002272268 -0.001197135 -0.000819061 14 6 -0.001547894 -0.036436915 0.069440060 15 1 0.003091943 0.000870612 0.007465501 16 1 0.000235783 0.000679694 -0.002764993 ------------------------------------------------------------------- Cartesian Forces: Max 0.102987602 RMS 0.026459518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043893803 RMS 0.007781270 Search for a saddle point. Step number 39 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 38 39 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00264 0.00308 0.01149 0.01233 0.01424 Eigenvalues --- 0.01654 0.01802 0.01983 0.02209 0.02354 Eigenvalues --- 0.02557 0.02798 0.02892 0.03382 0.04086 Eigenvalues --- 0.04126 0.05137 0.05745 0.06701 0.07140 Eigenvalues --- 0.07559 0.08578 0.08885 0.09776 0.11141 Eigenvalues --- 0.12536 0.19639 0.24851 0.28250 0.31298 Eigenvalues --- 0.34330 0.38163 0.38992 0.39581 0.40014 Eigenvalues --- 0.40277 0.40344 0.40394 0.46310 0.53651 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D29 D28 D22 D15 1 0.32396 -0.27673 -0.23712 0.22359 -0.19294 R9 D9 D4 D3 D13 1 0.18961 -0.18343 0.17890 0.17456 -0.16248 RFO step: Lambda0=2.886758526D-03 Lambda=-5.89259963D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.05242833 RMS(Int)= 0.00273486 Iteration 2 RMS(Cart)= 0.00238998 RMS(Int)= 0.00128817 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00128816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00128816 Iteration 1 RMS(Cart)= 0.00007520 RMS(Int)= 0.00009271 Iteration 2 RMS(Cart)= 0.00004087 RMS(Int)= 0.00010354 Iteration 3 RMS(Cart)= 0.00002227 RMS(Int)= 0.00011701 Iteration 4 RMS(Cart)= 0.00001216 RMS(Int)= 0.00012597 Iteration 5 RMS(Cart)= 0.00000666 RMS(Int)= 0.00013127 Iteration 6 RMS(Cart)= 0.00000365 RMS(Int)= 0.00013428 Iteration 7 RMS(Cart)= 0.00000201 RMS(Int)= 0.00013598 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00013692 Iteration 9 RMS(Cart)= 0.00000061 RMS(Int)= 0.00013744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03853 -0.00100 0.00000 0.00143 0.00143 2.03996 R2 2.52358 -0.00354 0.00000 -0.00216 -0.00197 2.52161 R3 2.78133 0.00597 0.00000 0.00496 0.00593 2.78726 R4 7.27279 0.00195 0.00000 0.05240 0.05144 7.32423 R5 1.96244 0.01692 0.00000 0.00580 0.00718 1.96961 R6 2.05133 0.00070 0.00000 0.00073 0.00073 2.05206 R7 4.15740 0.04389 0.00000 0.00000 0.00000 4.15740 R8 3.95473 0.01859 0.00000 0.06623 0.06743 4.02216 R9 3.34303 0.02234 0.00000 -0.08447 -0.08115 3.26188 R10 4.28591 0.00658 0.00000 -0.03134 -0.03198 4.25393 R11 2.03608 0.00024 0.00000 0.00393 0.00393 2.04001 R12 2.03670 0.00928 0.00000 -0.00323 -0.00185 2.03485 R13 4.15739 -0.03325 0.00000 0.00000 0.00000 4.15739 R14 5.46101 -0.02064 0.00000 -0.03216 -0.03131 5.42971 R15 5.31252 -0.01694 0.00000 -0.08587 -0.08677 5.22575 R16 2.03892 -0.00023 0.00000 -0.00098 -0.00098 2.03794 R17 1.99141 0.00214 0.00000 -0.00413 -0.00481 1.98660 R18 2.51248 -0.00630 0.00000 -0.01581 -0.01728 2.49521 R19 2.03704 0.00050 0.00000 0.00048 0.00048 2.03752 R20 2.80258 0.00199 0.00000 0.00578 0.00548 2.80806 R21 2.04903 0.00849 0.00000 -0.00051 -0.00006 2.04897 R22 2.03719 0.00065 0.00000 0.00357 0.00357 2.04075 A1 2.02521 -0.00240 0.00000 0.00170 0.00189 2.02710 A2 2.02171 0.00235 0.00000 -0.00912 -0.00883 2.01289 A3 2.42736 -0.00009 0.00000 -0.01079 -0.01072 2.41664 A4 2.23518 0.00006 0.00000 0.00829 0.00762 2.24279 A5 1.65182 0.00664 0.00000 0.03911 0.03730 1.68912 A6 2.33778 -0.01270 0.00000 0.00367 -0.00122 2.33656 A7 1.97993 0.00630 0.00000 0.00012 -0.00003 1.97989 A8 1.72388 -0.00411 0.00000 -0.03488 -0.03488 1.68900 A9 1.39442 0.00188 0.00000 -0.04431 -0.04335 1.35107 A10 1.92508 0.00680 0.00000 0.00912 0.01286 1.93795 A11 1.40347 -0.01092 0.00000 -0.04835 -0.04728 1.35618 A12 2.43147 0.00016 0.00000 0.06290 0.06224 2.49371 A13 2.33321 0.00086 0.00000 0.08247 0.08096 2.41418 A14 1.99310 0.00583 0.00000 0.02087 0.01763 2.01073 A15 2.00514 0.00018 0.00000 0.00073 -0.00102 2.00412 A16 2.01801 -0.00780 0.00000 0.00368 0.00472 2.02273 A17 1.78257 0.00709 0.00000 0.03131 0.03125 1.81382 A18 1.95770 -0.00083 0.00000 -0.01651 -0.01615 1.94155 A19 1.68116 -0.00125 0.00000 0.04443 0.04410 1.72525 A20 1.61638 -0.00307 0.00000 0.01430 0.01336 1.62975 A21 1.71384 0.00434 0.00000 -0.04878 -0.04774 1.66610 A22 1.94079 0.00228 0.00000 -0.07389 -0.07346 1.86733 A23 1.83812 -0.00473 0.00000 0.00786 0.00608 1.84420 A24 1.69576 0.00487 0.00000 -0.09097 -0.09110 1.60466 A25 1.70369 -0.01210 0.00000 0.02918 0.02957 1.73327 A26 1.97668 -0.00048 0.00000 0.00524 0.00605 1.98273 A27 2.06510 0.00429 0.00000 0.01364 0.01307 2.07818 A28 2.18725 0.00034 0.00000 -0.00826 -0.00870 2.17856 A29 2.02003 0.00117 0.00000 -0.10363 -0.10242 1.91762 A30 1.66543 -0.00655 0.00000 0.09481 0.09426 1.75970 A31 2.08643 -0.00334 0.00000 0.00063 -0.00100 2.08543 A32 2.15885 0.00143 0.00000 -0.00311 -0.00498 2.15387 A33 2.01914 0.00209 0.00000 -0.00006 0.00322 2.02235 A34 1.73838 0.00612 0.00000 -0.01960 -0.02176 1.71662 A35 1.58312 -0.00081 0.00000 0.02595 0.02707 1.61019 A36 2.09064 0.00797 0.00000 -0.00048 -0.00327 2.08737 A37 1.78936 0.00240 0.00000 -0.02212 -0.02028 1.76908 A38 1.50530 -0.00148 0.00000 -0.00036 0.00010 1.50540 A39 2.08243 -0.01058 0.00000 0.02162 0.02169 2.10412 A40 1.96549 0.00214 0.00000 -0.00282 -0.00270 1.96279 A41 1.94579 0.00298 0.00000 -0.00410 -0.00382 1.94196 A42 0.42023 -0.00449 0.00000 0.01425 0.01525 0.43547 D1 2.64203 0.00691 0.00000 0.10031 0.09951 2.74154 D2 -0.16057 0.00314 0.00000 0.04607 0.04571 -0.11486 D3 -2.85847 0.00035 0.00000 -0.01286 -0.01265 -2.87112 D4 -2.48924 0.00035 0.00000 -0.02588 -0.02547 -2.51472 D5 -0.44693 0.00655 0.00000 0.07966 0.07922 -0.36771 D6 3.03366 0.00278 0.00000 0.02542 0.02543 3.05908 D7 0.33575 -0.00001 0.00000 -0.03352 -0.03293 0.30282 D8 0.70498 -0.00001 0.00000 -0.04653 -0.04576 0.65922 D9 -0.01176 0.00175 0.00000 0.06855 0.06715 0.05539 D10 -2.81436 -0.00203 0.00000 0.01431 0.01335 -2.80101 D11 0.77092 -0.00482 0.00000 -0.04463 -0.04501 0.72592 D12 1.14015 -0.00482 0.00000 -0.05764 -0.05783 1.08232 D13 1.99286 -0.00389 0.00000 -0.06135 -0.06149 1.93138 D14 -0.33090 0.00567 0.00000 -0.04052 -0.04053 -0.37142 D15 -2.49369 -0.00154 0.00000 0.00643 0.00622 -2.48747 D16 -1.20127 -0.00366 0.00000 -0.04046 -0.04107 -1.24234 D17 2.75816 0.00590 0.00000 -0.01963 -0.02011 2.73804 D18 0.59536 -0.00131 0.00000 0.02733 0.02663 0.62200 D19 -2.46829 -0.00640 0.00000 0.06729 0.06714 -2.40115 D20 -0.02496 0.00088 0.00000 0.12869 0.12755 0.10259 D21 0.47280 -0.00059 0.00000 -0.15639 -0.15589 0.31692 D22 -3.00011 0.00317 0.00000 -0.10462 -0.10478 -3.10489 D23 -0.67560 0.00107 0.00000 -0.03199 -0.03256 -0.70815 D24 2.73440 0.00461 0.00000 -0.00533 -0.00524 2.72915 D25 -1.29150 0.00814 0.00000 -0.03201 -0.03144 -1.32294 D26 0.24148 -0.00176 0.00000 -0.04391 -0.04568 0.19579 D27 2.49876 0.00177 0.00000 -0.07059 -0.07188 2.42688 D28 -3.12640 0.00179 0.00000 0.12163 0.12573 -3.00068 D29 -0.99801 0.00063 0.00000 0.13829 0.14035 -0.85767 D30 -1.13767 -0.00340 0.00000 0.05587 0.05599 -1.08168 D31 0.83604 -0.00085 0.00000 0.05623 0.05611 0.89216 D32 0.90763 -0.00192 0.00000 0.07726 0.07807 0.98569 D33 2.88134 0.00063 0.00000 0.07763 0.07819 2.95953 D34 -2.19629 -0.00482 0.00000 0.14460 0.14529 -2.05100 D35 0.72922 -0.00354 0.00000 0.13020 0.13058 0.85980 D36 -0.01471 -0.00273 0.00000 0.06194 0.06171 0.04700 D37 2.91081 -0.00145 0.00000 0.04754 0.04700 2.95780 D38 2.75481 0.01101 0.00000 0.09854 0.09971 2.85452 D39 -0.60286 0.01229 0.00000 0.08414 0.08500 -0.51787 D40 1.04186 0.00133 0.00000 -0.07327 -0.07463 0.96724 D41 1.11512 0.00274 0.00000 -0.09535 -0.09776 1.01737 D42 -2.94385 0.00359 0.00000 -0.10696 -0.10963 -3.05348 D43 -0.61304 -0.00087 0.00000 -0.09283 -0.09449 -0.70753 D44 0.23784 -0.00115 0.00000 -0.12279 -0.12063 0.11720 D45 0.31110 0.00026 0.00000 -0.14487 -0.14377 0.16733 D46 2.53531 0.00111 0.00000 -0.15648 -0.15564 2.37967 D47 -1.41706 -0.00335 0.00000 -0.14236 -0.14050 -1.55756 D48 -3.11224 -0.00053 0.00000 -0.13659 -0.13529 3.03565 D49 -3.03898 0.00088 0.00000 -0.15867 -0.15843 3.08578 D50 -0.81477 0.00173 0.00000 -0.17028 -0.17029 -0.98507 D51 1.51604 -0.00273 0.00000 -0.15615 -0.15516 1.36088 D52 -0.04539 0.00268 0.00000 0.09537 0.09384 0.04845 D53 -2.40327 -0.00199 0.00000 0.09961 0.10041 -2.30286 D54 1.54077 0.00269 0.00000 0.08526 0.08514 1.62591 Item Value Threshold Converged? Maximum Force 0.004796 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.245214 0.001800 NO RMS Displacement 0.052273 0.001200 NO Predicted change in Energy=-1.967248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200809 -0.345102 -0.224422 2 1 0 0.099798 -1.301102 0.266676 3 6 0 1.365404 -0.117807 -0.834845 4 1 0 1.664760 0.514594 -1.607367 5 6 0 -0.988184 0.525424 -0.161455 6 1 0 -0.875223 1.402981 0.457020 7 1 0 -1.924273 0.029637 0.032006 8 1 0 2.104898 -0.892817 -0.656823 9 1 0 2.111695 2.477775 -1.144003 10 6 0 1.122449 2.057576 -1.055488 11 1 0 0.859918 1.803010 -0.069879 12 6 0 0.264636 2.221886 -2.045755 13 1 0 0.579424 2.733332 -2.941226 14 6 0 -1.033232 1.503381 -2.131623 15 1 0 -1.936808 2.029761 -2.418180 16 1 0 -0.948799 0.559533 -2.649549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079499 0.000000 3 C 1.334376 2.053118 0.000000 4 H 2.189696 3.042680 1.042274 0.000000 5 C 1.474953 2.168686 2.531121 3.021405 0.000000 6 H 2.162869 2.880792 3.000354 3.391525 1.079526 7 H 2.173053 2.433681 3.405165 3.975410 1.076798 8 H 2.027934 2.244988 1.085902 1.754441 3.438597 9 H 3.530687 4.507511 2.718377 2.066043 3.792931 10 C 2.704247 3.751620 2.200000 1.726112 2.757092 11 H 2.252264 3.213498 2.128433 2.161401 2.248576 12 C 3.148136 4.217341 2.855199 2.251084 2.828096 13 H 4.123242 5.176614 3.630922 2.807121 3.880641 14 C 2.928679 3.860145 3.172276 2.920908 2.199997 15 H 3.875816 4.738234 4.245421 3.990543 2.873277 16 H 2.832173 3.614677 3.017860 2.814046 2.488639 6 7 8 9 10 6 H 0.000000 7 H 1.779667 0.000000 8 H 3.923322 4.190421 0.000000 9 H 3.555297 4.864711 3.405626 0.000000 10 C 2.589763 3.818075 3.135117 1.078429 0.000000 11 H 1.856977 3.302568 3.026874 1.782132 1.051261 12 C 2.869454 3.730197 3.875188 2.071295 1.320406 13 H 3.928601 4.734825 4.549123 2.375536 2.075459 14 C 2.595403 2.765350 4.214814 3.437354 2.472278 15 H 3.128352 3.162919 5.289539 4.267858 3.349143 16 H 3.219873 2.902253 3.924965 3.913176 3.012513 11 12 13 14 15 11 H 0.000000 12 C 2.105684 0.000000 13 H 3.031304 1.078209 0.000000 14 C 2.815063 1.485962 2.183781 0.000000 15 H 3.658908 2.240974 2.664585 1.084269 0.000000 16 H 3.387092 2.144856 2.673190 1.079919 1.786410 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 -1.548569 0.192366 -0.093936 2 1 0 -2.582155 0.454720 -0.261830 3 6 0 -1.179437 -1.026863 -0.491152 4 1 0 -0.265574 -1.456971 -0.748442 5 6 0 -0.719823 1.250078 0.514267 6 1 0 -0.405662 1.053044 1.528100 7 1 0 -1.089346 2.255977 0.408840 8 1 0 -2.008470 -1.639201 -0.833103 9 1 0 0.952174 -2.144646 0.772324 10 6 0 0.712446 -1.102999 0.629109 11 1 0 -0.032986 -0.749226 1.280512 12 6 0 1.554265 -0.337074 -0.040348 13 1 0 2.442525 -0.772918 -0.468799 14 6 0 1.226419 1.040791 -0.489889 15 1 0 1.946527 1.843483 -0.376893 16 1 0 0.771162 1.057949 -1.469007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8161436 3.3502514 2.3967739 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 227.7948379218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.506852746 A.U. after 13 cycles Convg = 0.8182D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002630353 -0.002353302 -0.009978827 2 1 0.002200875 0.004212891 0.005223714 3 6 0.014354830 -0.101061361 0.014966390 4 1 0.001150586 -0.006986248 -0.002742520 5 6 -0.012568141 0.040647160 -0.070617093 6 1 -0.002109119 -0.001609976 0.000610384 7 1 0.000706255 -0.001419197 -0.002764210 8 1 0.000318823 -0.000013573 -0.000100364 9 1 -0.000228775 -0.000313433 -0.000608895 10 6 -0.005817280 0.101760313 -0.005073519 11 1 0.000341840 -0.000073156 0.001834871 12 6 -0.007638642 0.007218406 -0.009107415 13 1 0.001169080 0.000347398 -0.000257811 14 6 0.001215032 -0.043436750 0.073543899 15 1 0.004341373 0.001649270 0.007372485 16 1 -0.000067088 0.001431558 -0.002301087 ------------------------------------------------------------------- Cartesian Forces: Max 0.101760313 RMS 0.027260904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045979787 RMS 0.008174044 Search for a saddle point. Step number 40 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 39 40 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00191 0.00094 0.01157 0.01317 0.01468 Eigenvalues --- 0.01663 0.01775 0.01954 0.02305 0.02389 Eigenvalues --- 0.02552 0.02849 0.02927 0.03389 0.04027 Eigenvalues --- 0.04159 0.05201 0.05792 0.06637 0.07161 Eigenvalues --- 0.07614 0.08540 0.08897 0.09829 0.11191 Eigenvalues --- 0.12706 0.20018 0.25052 0.27995 0.31260 Eigenvalues --- 0.34288 0.38242 0.38993 0.39629 0.40023 Eigenvalues --- 0.40280 0.40352 0.40393 0.46026 0.53894 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D49 D51 D45 D52 D47 1 0.24319 0.23520 0.21967 -0.21456 0.21168 D13 D16 D50 D20 D41 1 0.20491 0.19148 0.19127 -0.18834 0.18735 RFO step: Lambda0=5.912733885D-03 Lambda=-5.80014856D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.06260834 RMS(Int)= 0.00392751 Iteration 2 RMS(Cart)= 0.00342612 RMS(Int)= 0.00199880 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00199879 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00199879 Iteration 1 RMS(Cart)= 0.00023657 RMS(Int)= 0.00025540 Iteration 2 RMS(Cart)= 0.00012350 RMS(Int)= 0.00028546 Iteration 3 RMS(Cart)= 0.00006454 RMS(Int)= 0.00032081 Iteration 4 RMS(Cart)= 0.00003377 RMS(Int)= 0.00034301 Iteration 5 RMS(Cart)= 0.00001769 RMS(Int)= 0.00035545 Iteration 6 RMS(Cart)= 0.00000928 RMS(Int)= 0.00036216 Iteration 7 RMS(Cart)= 0.00000488 RMS(Int)= 0.00036573 Iteration 8 RMS(Cart)= 0.00000257 RMS(Int)= 0.00036762 Iteration 9 RMS(Cart)= 0.00000136 RMS(Int)= 0.00036862 Iteration 10 RMS(Cart)= 0.00000072 RMS(Int)= 0.00036915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03996 -0.00156 0.00000 -0.00225 -0.00225 2.03771 R2 2.52161 -0.00348 0.00000 0.00076 0.00314 2.52475 R3 2.78726 0.00972 0.00000 -0.00935 -0.00615 2.78111 R4 7.32423 0.00069 0.00000 -0.07670 -0.07907 7.24516 R5 1.96961 0.01457 0.00000 0.00447 0.00879 1.97841 R6 2.05206 0.00021 0.00000 -0.00036 -0.00036 2.05170 R7 4.15740 0.04598 0.00000 0.00000 0.00000 4.15740 R8 4.02216 0.01992 0.00000 -0.06579 -0.06443 3.95773 R9 3.26188 0.02326 0.00000 0.08329 0.08909 3.35097 R10 4.25393 0.00905 0.00000 -0.00837 -0.00826 4.24567 R11 2.04001 -0.00118 0.00000 -0.00286 -0.00286 2.03715 R12 2.03485 0.00831 0.00000 -0.00288 -0.00128 2.03357 R13 4.15739 -0.03503 0.00000 0.00000 0.00000 4.15739 R14 5.42971 -0.02195 0.00000 0.01209 0.01452 5.44423 R15 5.22575 -0.01561 0.00000 0.03055 0.03050 5.25625 R16 2.03794 -0.00028 0.00000 0.00002 0.00002 2.03795 R17 1.98660 0.00163 0.00000 0.00140 0.00125 1.98784 R18 2.49521 -0.00370 0.00000 0.01669 0.01620 2.51140 R19 2.03752 0.00072 0.00000 0.00017 0.00017 2.03769 R20 2.80806 0.00427 0.00000 -0.00949 -0.01051 2.79756 R21 2.04897 0.01029 0.00000 -0.01232 -0.01154 2.03743 R22 2.04075 -0.00015 0.00000 -0.00215 -0.00215 2.03860 A1 2.02710 -0.00317 0.00000 -0.00031 0.00117 2.02827 A2 2.01289 0.00130 0.00000 0.01067 0.00983 2.02272 A3 2.41664 -0.00074 0.00000 0.03078 0.03220 2.44884 A4 2.24279 0.00186 0.00000 -0.00943 -0.01061 2.23218 A5 1.68912 0.00728 0.00000 -0.03120 -0.03465 1.65447 A6 2.33656 -0.01248 0.00000 -0.03762 -0.04229 2.29427 A7 1.97989 0.00622 0.00000 0.02726 0.02523 2.00512 A8 1.68900 -0.00292 0.00000 -0.00061 -0.00054 1.68846 A9 1.35107 0.00348 0.00000 -0.00861 -0.00701 1.34406 A10 1.93795 0.00624 0.00000 0.00388 0.01047 1.94841 A11 1.35618 -0.01149 0.00000 0.05499 0.05515 1.41133 A12 2.49371 -0.00099 0.00000 -0.06893 -0.06937 2.42434 A13 2.41418 -0.00009 0.00000 -0.07474 -0.07569 2.33848 A14 2.01073 0.00627 0.00000 0.01555 0.00933 2.02007 A15 2.00412 0.00017 0.00000 0.00329 0.00196 2.00608 A16 2.02273 -0.00865 0.00000 0.01303 0.01587 2.03861 A17 1.81382 0.00504 0.00000 -0.03358 -0.03540 1.77842 A18 1.94155 -0.00047 0.00000 0.01927 0.01828 1.95983 A19 1.72525 -0.00106 0.00000 -0.03397 -0.03410 1.69116 A20 1.62975 -0.00348 0.00000 0.00284 0.00244 1.63219 A21 1.66610 0.00669 0.00000 0.00611 0.00706 1.67316 A22 1.86733 0.00348 0.00000 0.07546 0.07633 1.94366 A23 1.84420 -0.00601 0.00000 0.00318 0.00032 1.84452 A24 1.60466 0.00627 0.00000 0.12009 0.12097 1.72563 A25 1.73327 -0.01382 0.00000 -0.01695 -0.01856 1.71470 A26 1.98273 -0.00106 0.00000 -0.00047 -0.00035 1.98238 A27 2.07818 0.00446 0.00000 -0.00955 -0.01076 2.06742 A28 2.17856 0.00052 0.00000 -0.00489 -0.00468 2.17388 A29 1.91762 0.00252 0.00000 0.08979 0.09347 2.01108 A30 1.75970 -0.00855 0.00000 -0.11459 -0.11774 1.64196 A31 2.08543 -0.00315 0.00000 -0.00510 -0.00683 2.07861 A32 2.15387 0.00079 0.00000 -0.00396 -0.00565 2.14822 A33 2.02235 0.00246 0.00000 0.00992 0.01316 2.03551 A34 1.71662 0.00868 0.00000 -0.00607 -0.00959 1.70703 A35 1.61019 -0.00126 0.00000 -0.01678 -0.01657 1.59361 A36 2.08737 0.01035 0.00000 -0.01749 -0.02316 2.06422 A37 1.76908 0.00262 0.00000 -0.00059 0.00187 1.77095 A38 1.50540 -0.00259 0.00000 0.02267 0.02331 1.52871 A39 2.10412 -0.01174 0.00000 -0.01865 -0.01752 2.08660 A40 1.96279 0.00153 0.00000 0.01012 0.01015 1.97294 A41 1.94196 0.00361 0.00000 0.01571 0.01587 1.95783 A42 0.43547 -0.00508 0.00000 -0.00795 -0.00733 0.42814 D1 2.74154 0.00479 0.00000 -0.03552 -0.03452 2.70702 D2 -0.11486 0.00322 0.00000 -0.00711 -0.00855 -0.12341 D3 -2.87112 0.00058 0.00000 0.07749 0.07657 -2.79455 D4 -2.51472 0.00105 0.00000 0.07459 0.07460 -2.44012 D5 -0.36771 0.00520 0.00000 -0.07295 -0.07164 -0.43935 D6 3.05908 0.00363 0.00000 -0.04454 -0.04567 3.01341 D7 0.30282 0.00099 0.00000 0.04006 0.03945 0.34227 D8 0.65922 0.00146 0.00000 0.03715 0.03747 0.69669 D9 0.05539 0.00018 0.00000 -0.04479 -0.04351 0.01188 D10 -2.80101 -0.00139 0.00000 -0.01638 -0.01754 -2.81855 D11 0.72592 -0.00403 0.00000 0.06822 0.06758 0.79350 D12 1.08232 -0.00356 0.00000 0.06531 0.06561 1.14793 D13 1.93138 -0.00319 0.00000 0.01183 0.01205 1.94343 D14 -0.37142 0.00650 0.00000 -0.03504 -0.03638 -0.40781 D15 -2.48747 -0.00155 0.00000 -0.04541 -0.04603 -2.53351 D16 -1.24234 -0.00367 0.00000 0.04885 0.04894 -1.19340 D17 2.73804 0.00602 0.00000 0.00197 0.00051 2.73855 D18 0.62200 -0.00203 0.00000 -0.00840 -0.00915 0.61285 D19 -2.40115 -0.00499 0.00000 -0.13427 -0.13307 -2.53423 D20 0.10259 0.00146 0.00000 -0.14609 -0.14692 -0.04433 D21 0.31692 0.00095 0.00000 0.16369 0.16312 0.48004 D22 -3.10489 0.00257 0.00000 0.13878 0.13991 -2.96498 D23 -0.70815 -0.00073 0.00000 0.07696 0.07950 -0.62865 D24 2.72915 0.00591 0.00000 -0.04170 -0.03978 2.68937 D25 -1.32294 0.00970 0.00000 -0.00656 -0.00397 -1.32692 D26 0.19579 -0.00141 0.00000 0.03189 0.02787 0.22366 D27 2.42688 0.00237 0.00000 0.06703 0.06367 2.49055 D28 -3.00068 0.00269 0.00000 -0.18710 -0.18346 3.09905 D29 -0.85767 0.00197 0.00000 -0.19766 -0.19677 -1.05444 D30 -1.08168 -0.00259 0.00000 -0.10466 -0.10471 -1.18639 D31 0.89216 -0.00033 0.00000 -0.09797 -0.09811 0.79405 D32 0.98569 -0.00122 0.00000 -0.12402 -0.12381 0.86188 D33 2.95953 0.00103 0.00000 -0.11734 -0.11720 2.84233 D34 -2.05100 -0.00659 0.00000 -0.13507 -0.13506 -2.18606 D35 0.85980 -0.00579 0.00000 -0.12927 -0.12977 0.73003 D36 0.04700 -0.00397 0.00000 -0.03947 -0.04044 0.00657 D37 2.95780 -0.00317 0.00000 -0.03366 -0.03515 2.92265 D38 2.85452 0.01041 0.00000 -0.09496 -0.09428 2.76024 D39 -0.51787 0.01121 0.00000 -0.08916 -0.08899 -0.60686 D40 0.96724 0.00087 0.00000 0.11564 0.11158 1.07881 D41 1.01737 0.00119 0.00000 0.16087 0.15577 1.17314 D42 -3.05348 0.00399 0.00000 0.11814 0.11398 -2.93950 D43 -0.70753 -0.00178 0.00000 0.13477 0.13212 -0.57541 D44 0.11720 -0.00061 0.00000 0.15014 0.15065 0.26785 D45 0.16733 -0.00029 0.00000 0.19537 0.19485 0.36218 D46 2.37967 0.00251 0.00000 0.15264 0.15305 2.53273 D47 -1.55756 -0.00326 0.00000 0.16927 0.17119 -1.38637 D48 3.03565 -0.00051 0.00000 0.15400 0.15346 -3.09408 D49 3.08578 -0.00019 0.00000 0.19923 0.19766 -2.99975 D50 -0.98507 0.00261 0.00000 0.15650 0.15586 -0.82920 D51 1.36088 -0.00316 0.00000 0.17313 0.17400 1.53488 D52 0.04845 0.00391 0.00000 -0.11109 -0.11364 -0.06519 D53 -2.30286 -0.00360 0.00000 -0.06894 -0.06814 -2.37100 D54 1.62591 0.00285 0.00000 -0.08336 -0.08398 1.54194 Item Value Threshold Converged? Maximum Force 0.007329 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.277126 0.001800 NO RMS Displacement 0.063105 0.001200 NO Predicted change in Energy= 1.453156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176685 -0.348521 -0.223640 2 1 0 0.093973 -1.279402 0.314292 3 6 0 1.326129 -0.142118 -0.872622 4 1 0 1.555749 0.451358 -1.703957 5 6 0 -0.991490 0.543418 -0.148074 6 1 0 -0.834008 1.452460 0.409560 7 1 0 -1.938390 0.084789 0.077928 8 1 0 2.095859 -0.884729 -0.686031 9 1 0 2.103229 2.515760 -1.124463 10 6 0 1.137265 2.043064 -1.043822 11 1 0 0.896506 1.741920 -0.065106 12 6 0 0.247426 2.252263 -2.008500 13 1 0 0.516519 2.879980 -2.842940 14 6 0 -0.993943 1.457991 -2.148956 15 1 0 -1.893268 1.935149 -2.503879 16 1 0 -0.830970 0.498677 -2.614702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078309 0.000000 3 C 1.336040 2.054358 0.000000 4 H 2.175537 3.034081 1.046927 0.000000 5 C 1.471699 2.171332 2.523150 2.986247 0.000000 6 H 2.160086 2.886744 2.975375 3.343665 1.078014 7 H 2.179964 2.459143 3.407655 3.939352 1.076121 8 H 2.045619 2.272435 1.085713 1.764375 3.443941 9 H 3.567515 4.528839 2.780580 2.212986 3.797467 10 C 2.704643 3.737876 2.200000 1.773256 2.753707 11 H 2.216578 3.149030 2.094339 2.187690 2.237816 12 C 3.155124 4.229842 2.861272 2.246712 2.813583 13 H 4.171264 5.239000 3.697391 2.876715 3.872456 14 C 2.888027 3.839853 3.093883 2.777096 2.199995 15 H 3.833972 4.714292 4.164199 3.838910 2.880961 16 H 2.729523 3.549097 2.845794 2.555020 2.472250 6 7 8 9 10 6 H 0.000000 7 H 1.788900 0.000000 8 H 3.904727 4.218858 0.000000 9 H 3.480114 4.867242 3.428645 0.000000 10 C 2.519336 3.814816 3.101434 1.078438 0.000000 11 H 1.817629 3.286819 2.953521 1.782483 1.051921 12 C 2.766984 3.718725 3.873803 2.072427 1.328978 13 H 3.800065 4.729813 4.617316 2.367165 2.079082 14 C 2.563516 2.781488 4.144317 3.429422 2.470967 15 H 3.137380 3.176727 5.212429 4.267538 3.365642 16 H 3.171100 2.940737 3.768278 3.859918 2.954107 11 12 13 14 15 11 H 0.000000 12 C 2.111524 0.000000 13 H 3.025877 1.078299 0.000000 14 C 2.827869 1.480403 2.187501 0.000000 15 H 3.710497 2.220030 2.610506 1.078163 0.000000 16 H 3.321185 2.146039 2.745619 1.078779 1.790030 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 -1.552753 0.152376 -0.077256 2 1 0 -2.606598 0.355124 -0.182394 3 6 0 -1.132562 -1.034204 -0.524994 4 1 0 -0.194378 -1.355798 -0.860320 5 6 0 -0.752681 1.217372 0.548498 6 1 0 -0.365178 0.980035 1.526059 7 1 0 -1.150350 2.216069 0.498495 8 1 0 -1.922485 -1.710883 -0.836279 9 1 0 1.066601 -2.106740 0.795978 10 6 0 0.744702 -1.092508 0.620641 11 1 0 -0.043458 -0.786951 1.246721 12 6 0 1.573915 -0.264390 -0.006104 13 1 0 2.537140 -0.629063 -0.325384 14 6 0 1.152806 1.051227 -0.538467 15 1 0 1.841895 1.880078 -0.514015 16 1 0 0.636247 0.978886 -1.482765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8523409 3.3477930 2.4391879 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 228.3661702445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.505987382 A.U. after 14 cycles Convg = 0.2970D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001847443 -0.005670306 -0.003938961 2 1 0.001550182 0.003295050 0.005199166 3 6 0.010598063 -0.093615790 0.008505389 4 1 0.000426477 -0.006491901 -0.002053723 5 6 -0.008585677 0.033225001 -0.073340646 6 1 -0.003097481 -0.001466532 0.001249780 7 1 0.000930115 -0.001796148 -0.001511211 8 1 -0.001121419 0.000291579 -0.000076139 9 1 0.000321450 -0.000702467 -0.000233767 10 6 -0.005944420 0.101357432 -0.002311637 11 1 0.002565952 0.000399760 -0.000191899 12 6 -0.002275777 0.003682194 -0.007581143 13 1 0.000788922 -0.001056320 -0.001050589 14 6 0.002330556 -0.034991837 0.074345588 15 1 -0.000104317 0.002318351 0.005108951 16 1 -0.000230071 0.001221935 -0.002119159 ------------------------------------------------------------------- Cartesian Forces: Max 0.101357432 RMS 0.026164199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044431115 RMS 0.007890490 Search for a saddle point. Step number 41 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 39 40 41 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00303 0.00124 0.01067 0.01324 0.01354 Eigenvalues --- 0.01651 0.01788 0.02007 0.02305 0.02544 Eigenvalues --- 0.02623 0.02867 0.03372 0.03489 0.04054 Eigenvalues --- 0.04322 0.05363 0.06186 0.06913 0.07393 Eigenvalues --- 0.07591 0.08626 0.09058 0.09742 0.11186 Eigenvalues --- 0.12548 0.19646 0.24731 0.28203 0.31479 Eigenvalues --- 0.34419 0.38097 0.38992 0.39547 0.40014 Eigenvalues --- 0.40270 0.40351 0.40404 0.46493 0.53687 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D13 D14 D15 D3 D16 1 0.33022 0.29834 0.27748 -0.23868 0.23143 D4 D17 D18 D21 A3 1 -0.22875 0.19954 0.17868 -0.17431 -0.16455 RFO step: Lambda0=7.615790876D-03 Lambda=-2.39720574D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.05393936 RMS(Int)= 0.00683362 Iteration 2 RMS(Cart)= 0.00512178 RMS(Int)= 0.00230671 Iteration 3 RMS(Cart)= 0.00004872 RMS(Int)= 0.00230592 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00230592 Iteration 1 RMS(Cart)= 0.00023323 RMS(Int)= 0.00028390 Iteration 2 RMS(Cart)= 0.00012609 RMS(Int)= 0.00031708 Iteration 3 RMS(Cart)= 0.00006837 RMS(Int)= 0.00035813 Iteration 4 RMS(Cart)= 0.00003717 RMS(Int)= 0.00038529 Iteration 5 RMS(Cart)= 0.00002026 RMS(Int)= 0.00040128 Iteration 6 RMS(Cart)= 0.00001108 RMS(Int)= 0.00041035 Iteration 7 RMS(Cart)= 0.00000607 RMS(Int)= 0.00041541 Iteration 8 RMS(Cart)= 0.00000333 RMS(Int)= 0.00041822 Iteration 9 RMS(Cart)= 0.00000184 RMS(Int)= 0.00041978 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00042064 Iteration 11 RMS(Cart)= 0.00000056 RMS(Int)= 0.00042112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03771 -0.00037 0.00000 0.00023 0.00023 2.03794 R2 2.52475 -0.00147 0.00000 0.01120 0.01286 2.53761 R3 2.78111 0.00690 0.00000 -0.00820 -0.00622 2.77489 R4 7.24516 0.00188 0.00000 0.01679 0.01439 7.25955 R5 1.97841 0.01182 0.00000 -0.00437 -0.00084 1.97757 R6 2.05170 -0.00101 0.00000 0.00289 0.00289 2.05459 R7 4.15740 0.04443 0.00000 0.00000 0.00000 4.15740 R8 3.95773 0.01931 0.00000 -0.00602 -0.00414 3.95359 R9 3.35097 0.02302 0.00000 -0.04518 -0.04050 3.31047 R10 4.24567 0.00708 0.00000 0.11405 0.11508 4.36075 R11 2.03715 -0.00104 0.00000 -0.00136 -0.00136 2.03579 R12 2.03357 0.00780 0.00000 0.01234 0.01294 2.04651 R13 4.15739 -0.03363 0.00000 0.00000 0.00000 4.15739 R14 5.44423 -0.02039 0.00000 0.06258 0.06373 5.50796 R15 5.25625 -0.01434 0.00000 0.05135 0.05063 5.30688 R16 2.03795 0.00000 0.00000 -0.00113 -0.00113 2.03682 R17 1.98784 0.00046 0.00000 0.00307 0.00361 1.99146 R18 2.51140 -0.00643 0.00000 -0.00353 -0.00312 2.50829 R19 2.03769 0.00039 0.00000 0.00013 0.00013 2.03782 R20 2.79756 0.00500 0.00000 -0.00435 -0.00511 2.79244 R21 2.03743 0.01267 0.00000 0.00951 0.01040 2.04783 R22 2.03860 -0.00021 0.00000 -0.00226 -0.00226 2.03633 A1 2.02827 -0.00212 0.00000 -0.00781 -0.01411 2.01416 A2 2.02272 0.00204 0.00000 -0.01202 -0.00569 2.01704 A3 2.44884 -0.00037 0.00000 -0.13226 -0.13517 2.31367 A4 2.23218 0.00009 0.00000 0.02018 0.01684 2.24902 A5 1.65447 0.00571 0.00000 0.04505 0.04356 1.69803 A6 2.29427 -0.00979 0.00000 0.04749 0.04644 2.34071 A7 2.00512 0.00432 0.00000 -0.00458 -0.00853 1.99659 A8 1.68846 -0.00050 0.00000 -0.01457 -0.01409 1.67437 A9 1.34406 0.00669 0.00000 0.00099 0.00288 1.34694 A10 1.94841 0.00547 0.00000 -0.04409 -0.03808 1.91033 A11 1.41133 -0.01184 0.00000 -0.02635 -0.02794 1.38340 A12 2.42434 -0.00076 0.00000 0.07733 0.07681 2.50115 A13 2.33848 -0.00071 0.00000 0.07597 0.07493 2.41341 A14 2.02007 0.00554 0.00000 -0.05572 -0.06051 1.95955 A15 2.00608 0.00053 0.00000 0.02272 0.02176 2.02784 A16 2.03861 -0.00854 0.00000 -0.01224 -0.00984 2.02876 A17 1.77842 0.00539 0.00000 -0.00851 -0.01133 1.76709 A18 1.95983 -0.00077 0.00000 -0.00515 -0.00552 1.95431 A19 1.69116 -0.00132 0.00000 -0.02619 -0.02386 1.66730 A20 1.63219 -0.00355 0.00000 -0.02202 -0.02109 1.61110 A21 1.67316 0.00624 0.00000 0.03449 0.03494 1.70810 A22 1.94366 0.00322 0.00000 -0.01783 -0.01642 1.92725 A23 1.84452 -0.00679 0.00000 0.01560 0.01252 1.85705 A24 1.72563 0.00558 0.00000 -0.07760 -0.07655 1.64908 A25 1.71470 -0.01367 0.00000 -0.01135 -0.01437 1.70034 A26 1.98238 -0.00195 0.00000 0.00743 0.00716 1.98954 A27 2.06742 0.00523 0.00000 -0.00142 -0.00135 2.06607 A28 2.17388 0.00138 0.00000 -0.00454 -0.00383 2.17005 A29 2.01108 0.00261 0.00000 0.00142 0.00318 2.01426 A30 1.64196 -0.00788 0.00000 0.08711 0.08519 1.72715 A31 2.07861 -0.00354 0.00000 0.01105 0.01030 2.08890 A32 2.14822 0.00192 0.00000 0.00932 0.01135 2.15957 A33 2.03551 0.00173 0.00000 -0.01133 -0.01366 2.02185 A34 1.70703 0.00914 0.00000 -0.01856 -0.01787 1.68917 A35 1.59361 -0.00156 0.00000 -0.01816 -0.01867 1.57494 A36 2.06422 0.01047 0.00000 -0.02485 -0.02394 2.04027 A37 1.77095 0.00150 0.00000 0.04244 0.04404 1.81499 A38 1.52871 -0.00257 0.00000 -0.01632 -0.01725 1.51145 A39 2.08660 -0.01073 0.00000 -0.00547 -0.00859 2.07800 A40 1.97294 0.00101 0.00000 0.01351 0.01335 1.98629 A41 1.95783 0.00380 0.00000 -0.01153 -0.00859 1.94924 A42 0.42814 -0.00415 0.00000 -0.02828 -0.03033 0.39782 D1 2.70702 0.00453 0.00000 -0.12595 -0.12270 2.58432 D2 -0.12341 0.00312 0.00000 -0.11162 -0.11331 -0.23672 D3 -2.79455 -0.00009 0.00000 -0.21243 -0.21377 -3.00832 D4 -2.44012 0.00061 0.00000 -0.19571 -0.19643 -2.63655 D5 -0.43935 0.00589 0.00000 -0.03451 -0.03060 -0.46995 D6 3.01341 0.00448 0.00000 -0.02019 -0.02121 2.99219 D7 0.34227 0.00128 0.00000 -0.12099 -0.12167 0.22059 D8 0.69669 0.00198 0.00000 -0.10428 -0.10433 0.59236 D9 0.01188 0.00022 0.00000 0.04317 0.04777 0.05966 D10 -2.81855 -0.00119 0.00000 0.05749 0.05716 -2.76139 D11 0.79350 -0.00439 0.00000 -0.04331 -0.04330 0.75019 D12 1.14793 -0.00369 0.00000 -0.02659 -0.02596 1.12196 D13 1.94343 -0.00326 0.00000 0.23904 0.24124 2.18467 D14 -0.40781 0.00721 0.00000 0.23484 0.23603 -0.17178 D15 -2.53351 -0.00175 0.00000 0.21187 0.21457 -2.31894 D16 -1.19340 -0.00461 0.00000 0.14785 0.14904 -1.04437 D17 2.73855 0.00586 0.00000 0.14365 0.14382 2.88237 D18 0.61285 -0.00310 0.00000 0.12067 0.12236 0.73521 D19 -2.53423 -0.00550 0.00000 0.18103 0.17034 -2.36388 D20 -0.04433 0.00090 0.00000 0.03014 0.03319 -0.01114 D21 0.48004 0.00108 0.00000 -0.13835 -0.13722 0.34282 D22 -2.96498 0.00240 0.00000 -0.14748 -0.14303 -3.10800 D23 -0.62865 -0.00219 0.00000 -0.08227 -0.07740 -0.70606 D24 2.68937 0.00606 0.00000 0.05616 0.05883 2.74820 D25 -1.32692 0.00993 0.00000 0.05360 0.05496 -1.27195 D26 0.22366 -0.00130 0.00000 -0.02999 -0.03334 0.19031 D27 2.49055 0.00257 0.00000 -0.03255 -0.03721 2.45334 D28 3.09905 0.00444 0.00000 0.12219 0.12005 -3.06409 D29 -1.05444 0.00272 0.00000 0.16178 0.15969 -0.89476 D30 -1.18639 -0.00167 0.00000 -0.01290 -0.01142 -1.19781 D31 0.79405 -0.00013 0.00000 -0.00368 -0.00192 0.79213 D32 0.86188 -0.00019 0.00000 0.00104 0.00185 0.86373 D33 2.84233 0.00136 0.00000 0.01027 0.01135 2.85368 D34 -2.18606 -0.00611 0.00000 -0.00580 -0.00616 -2.19222 D35 0.73003 -0.00532 0.00000 0.04094 0.04037 0.77040 D36 0.00657 -0.00380 0.00000 -0.01745 -0.01853 -0.01197 D37 2.92265 -0.00301 0.00000 0.02930 0.02799 2.95065 D38 2.76024 0.01043 0.00000 -0.01121 -0.01072 2.74951 D39 -0.60686 0.01122 0.00000 0.03553 0.03580 -0.57106 D40 1.07881 0.00037 0.00000 -0.03955 -0.04207 1.03674 D41 1.17314 0.00085 0.00000 -0.03894 -0.04175 1.13139 D42 -2.93950 0.00307 0.00000 -0.00506 -0.00788 -2.94738 D43 -0.57541 -0.00209 0.00000 -0.01378 -0.01571 -0.59112 D44 0.26785 -0.00096 0.00000 -0.03589 -0.03604 0.23182 D45 0.36218 -0.00048 0.00000 -0.03527 -0.03572 0.32647 D46 2.53273 0.00174 0.00000 -0.00140 -0.00185 2.53088 D47 -1.38637 -0.00343 0.00000 -0.01012 -0.00967 -1.39604 D48 -3.09408 -0.00082 0.00000 0.01240 0.01160 -3.08248 D49 -2.99975 -0.00034 0.00000 0.01301 0.01192 -2.98783 D50 -0.82920 0.00188 0.00000 0.04689 0.04579 -0.78342 D51 1.53488 -0.00329 0.00000 0.03817 0.03797 1.57285 D52 -0.06519 0.00321 0.00000 -0.03697 -0.03544 -0.10064 D53 -2.37100 -0.00436 0.00000 -0.03828 -0.03716 -2.40816 D54 1.54194 0.00183 0.00000 -0.03983 -0.03848 1.50346 Item Value Threshold Converged? Maximum Force 0.005051 0.000450 NO RMS Force 0.001517 0.000300 NO Maximum Displacement 0.357949 0.001800 NO RMS Displacement 0.056042 0.001200 NO Predicted change in Energy= 3.659637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175029 -0.344938 -0.245827 2 1 0 0.015137 -1.344952 0.124873 3 6 0 1.365336 -0.130288 -0.829203 4 1 0 1.694222 0.486634 -1.607901 5 6 0 -0.972550 0.564105 -0.132163 6 1 0 -0.795057 1.491186 0.387048 7 1 0 -1.914275 0.112827 0.154757 8 1 0 2.100032 -0.911762 -0.651396 9 1 0 2.083482 2.524264 -1.136202 10 6 0 1.121941 2.045139 -1.048927 11 1 0 0.875303 1.755147 -0.066258 12 6 0 0.236045 2.226905 -2.020498 13 1 0 0.487693 2.851629 -2.862679 14 6 0 -1.016719 1.453019 -2.144095 15 1 0 -1.904315 1.945386 -2.523665 16 1 0 -0.884030 0.477759 -2.582778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078430 0.000000 3 C 1.342845 2.051513 0.000000 4 H 2.203339 3.029280 1.046484 0.000000 5 C 1.468406 2.164739 2.536485 3.048848 0.000000 6 H 2.170933 2.961221 2.962388 3.344466 1.077294 7 H 2.176054 2.418397 3.432657 4.033354 1.082969 8 H 2.047293 2.266502 1.087242 1.742152 3.447977 9 H 3.559112 4.564997 2.767061 2.127431 3.766915 10 C 2.693340 3.754403 2.200000 1.751826 2.724117 11 H 2.221033 3.222892 2.092148 2.157873 2.199429 12 C 3.125309 4.172479 2.872427 2.307609 2.791310 13 H 4.142911 5.173014 3.714446 2.936559 3.849778 14 C 2.873384 3.747210 3.148013 2.927559 2.199997 15 H 3.841589 4.639545 4.227321 3.989492 2.914688 16 H 2.694397 3.385580 2.916229 2.756419 2.453732 6 7 8 9 10 6 H 0.000000 7 H 1.790665 0.000000 8 H 3.903084 4.220702 0.000000 9 H 3.416655 4.843931 3.470099 0.000000 10 C 2.458409 3.794904 3.139738 1.077839 0.000000 11 H 1.750790 3.244659 2.992449 1.787741 1.053833 12 C 2.720429 3.718190 3.898733 2.069644 1.327329 13 H 3.749264 4.730266 4.653227 2.373696 2.083841 14 C 2.541117 2.808281 4.187418 3.431422 2.474645 15 H 3.147857 3.245353 5.263410 4.261770 3.367942 16 H 3.139238 2.947657 3.816494 3.884185 2.972087 11 12 13 14 15 11 H 0.000000 12 C 2.109564 0.000000 13 H 3.028611 1.078367 0.000000 14 C 2.826382 1.477698 2.176173 0.000000 15 H 3.715013 2.216658 2.580293 1.083664 0.000000 16 H 3.325635 2.151798 2.755944 1.077581 1.788409 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 -1.528294 0.216402 -0.093525 2 1 0 -2.519503 0.539142 -0.369850 3 6 0 -1.195043 -1.023055 -0.488395 4 1 0 -0.297849 -1.480290 -0.773187 5 6 0 -0.696342 1.225536 0.574100 6 1 0 -0.283995 0.945510 1.529149 7 1 0 -1.083344 2.236975 0.580653 8 1 0 -2.032969 -1.626403 -0.828905 9 1 0 0.998214 -2.132226 0.782821 10 6 0 0.708109 -1.108323 0.611942 11 1 0 -0.058759 -0.768093 1.249689 12 6 0 1.551232 -0.313404 -0.035398 13 1 0 2.503152 -0.698992 -0.364104 14 6 0 1.191757 1.028951 -0.537846 15 1 0 1.938861 1.813782 -0.523658 16 1 0 0.647683 1.013950 -1.467867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8267585 3.3652898 2.4382212 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 228.3520805412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.500482023 A.U. after 13 cycles Convg = 0.5048D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003094665 -0.002541973 -0.011107496 2 1 0.003629890 0.004257317 0.010687208 3 6 0.011677761 -0.094729401 0.010352576 4 1 -0.000098613 -0.002127960 -0.000390982 5 6 -0.015185427 0.029372801 -0.067609132 6 1 -0.003152700 -0.003198712 0.002357831 7 1 0.004552030 0.000608026 -0.004973095 8 1 -0.003012984 -0.002322950 -0.000238810 9 1 0.000383179 -0.000199027 0.000539522 10 6 -0.007555273 0.098824329 -0.003275814 11 1 0.004937285 0.000958463 -0.001394416 12 6 -0.005606984 0.003891523 -0.008657692 13 1 0.002786864 -0.001396018 -0.000678513 14 6 0.000645306 -0.033768758 0.069086668 15 1 0.002011493 0.000970643 0.007982435 16 1 0.000893508 0.001401696 -0.002680290 ------------------------------------------------------------------- Cartesian Forces: Max 0.098824329 RMS 0.025512712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044737335 RMS 0.007755661 Search for a saddle point. Step number 42 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 38 41 42 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00425 0.00337 0.01075 0.01083 0.01359 Eigenvalues --- 0.01673 0.01756 0.02050 0.02279 0.02507 Eigenvalues --- 0.02620 0.02844 0.03362 0.03488 0.04040 Eigenvalues --- 0.04737 0.05338 0.06676 0.06959 0.07313 Eigenvalues --- 0.07659 0.08986 0.09041 0.09761 0.11530 Eigenvalues --- 0.12566 0.19547 0.24668 0.28332 0.31706 Eigenvalues --- 0.34411 0.38093 0.38994 0.39556 0.40003 Eigenvalues --- 0.40270 0.40354 0.40458 0.46451 0.53976 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D20 D52 D47 D45 D54 1 0.27603 0.22026 -0.21868 -0.21683 0.21478 D46 D53 D19 D51 D49 1 -0.20966 0.19719 0.19302 -0.18675 -0.18490 RFO step: Lambda0=3.339078516D-03 Lambda=-8.35978985D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.05876970 RMS(Int)= 0.00446031 Iteration 2 RMS(Cart)= 0.00343049 RMS(Int)= 0.00179874 Iteration 3 RMS(Cart)= 0.00001353 RMS(Int)= 0.00179870 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00179870 Iteration 1 RMS(Cart)= 0.00017812 RMS(Int)= 0.00021253 Iteration 2 RMS(Cart)= 0.00009639 RMS(Int)= 0.00023736 Iteration 3 RMS(Cart)= 0.00005232 RMS(Int)= 0.00026813 Iteration 4 RMS(Cart)= 0.00002849 RMS(Int)= 0.00028854 Iteration 5 RMS(Cart)= 0.00001556 RMS(Int)= 0.00030059 Iteration 6 RMS(Cart)= 0.00000852 RMS(Int)= 0.00030743 Iteration 7 RMS(Cart)= 0.00000468 RMS(Int)= 0.00031127 Iteration 8 RMS(Cart)= 0.00000258 RMS(Int)= 0.00031340 Iteration 9 RMS(Cart)= 0.00000142 RMS(Int)= 0.00031458 Iteration 10 RMS(Cart)= 0.00000079 RMS(Int)= 0.00031524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03794 -0.00081 0.00000 -0.00166 -0.00166 2.03628 R2 2.53761 -0.00351 0.00000 -0.00163 -0.00124 2.53637 R3 2.77489 0.00751 0.00000 0.01895 0.02084 2.79573 R4 7.25955 0.00018 0.00000 -0.03746 -0.03979 7.21976 R5 1.97757 0.01346 0.00000 -0.00460 -0.00108 1.97649 R6 2.05459 -0.00041 0.00000 -0.00388 -0.00388 2.05071 R7 4.15740 0.04474 0.00000 0.00000 0.00000 4.15740 R8 3.95359 0.01858 0.00000 -0.04021 -0.03824 3.91535 R9 3.31047 0.02170 0.00000 0.02174 0.02705 3.33752 R10 4.36075 0.00613 0.00000 -0.11001 -0.10824 4.25251 R11 2.03579 -0.00214 0.00000 0.00066 0.00066 2.03645 R12 2.04651 0.00345 0.00000 0.00066 0.00127 2.04779 R13 4.15739 -0.03035 0.00000 0.00000 0.00000 4.15739 R14 5.50796 -0.01985 0.00000 -0.03576 -0.03505 5.47291 R15 5.30688 -0.01491 0.00000 0.03109 0.03044 5.33732 R16 2.03682 0.00021 0.00000 0.00146 0.00146 2.03828 R17 1.99146 -0.00139 0.00000 0.00195 0.00154 1.99300 R18 2.50829 -0.00408 0.00000 0.00467 0.00377 2.51206 R19 2.03782 0.00037 0.00000 -0.00016 -0.00016 2.03766 R20 2.79244 0.00583 0.00000 -0.00024 -0.00236 2.79009 R21 2.04783 0.01088 0.00000 0.00039 0.00204 2.04986 R22 2.03633 -0.00007 0.00000 0.00108 0.00108 2.03742 A1 2.01416 -0.00257 0.00000 0.01956 0.02127 2.03543 A2 2.01704 -0.00003 0.00000 0.00658 0.00775 2.02478 A3 2.31367 0.00107 0.00000 0.09508 0.09450 2.40817 A4 2.24902 0.00258 0.00000 -0.02368 -0.02704 2.22197 A5 1.69803 0.00627 0.00000 -0.06245 -0.06476 1.63328 A6 2.34071 -0.01086 0.00000 -0.03187 -0.03425 2.30647 A7 1.99659 0.00301 0.00000 0.01119 0.00861 2.00520 A8 1.67437 -0.00066 0.00000 0.03750 0.03798 1.71235 A9 1.34694 0.00712 0.00000 0.02658 0.02847 1.37541 A10 1.91033 0.00747 0.00000 0.01661 0.02220 1.93253 A11 1.38340 -0.01302 0.00000 0.02301 0.02276 1.40615 A12 2.50115 -0.00004 0.00000 -0.08947 -0.08922 2.41193 A13 2.41341 -0.00030 0.00000 -0.08578 -0.08712 2.32629 A14 1.95955 0.00628 0.00000 0.06043 0.05570 2.01525 A15 2.02784 0.00030 0.00000 -0.00995 -0.01047 2.01737 A16 2.02876 -0.00730 0.00000 0.00864 0.01016 2.03892 A17 1.76709 0.00403 0.00000 -0.01040 -0.01213 1.75497 A18 1.95431 -0.00083 0.00000 0.00488 0.00453 1.95884 A19 1.66730 -0.00070 0.00000 -0.01809 -0.01709 1.65021 A20 1.61110 -0.00284 0.00000 0.00504 0.00688 1.61798 A21 1.70810 0.00606 0.00000 0.00119 0.00077 1.70888 A22 1.92725 0.00372 0.00000 0.03532 0.03606 1.96331 A23 1.85705 -0.00723 0.00000 -0.01138 -0.01364 1.84340 A24 1.64908 0.00663 0.00000 0.08793 0.08789 1.73697 A25 1.70034 -0.01388 0.00000 -0.00847 -0.00984 1.69050 A26 1.98954 -0.00301 0.00000 -0.00764 -0.00754 1.98200 A27 2.06607 0.00563 0.00000 -0.00468 -0.00446 2.06161 A28 2.17005 0.00200 0.00000 0.01166 0.01175 2.18180 A29 2.01426 0.00235 0.00000 0.04249 0.04391 2.05817 A30 1.72715 -0.00837 0.00000 -0.11667 -0.11853 1.60861 A31 2.08890 -0.00466 0.00000 -0.00554 -0.00696 2.08194 A32 2.15957 0.00179 0.00000 -0.01342 -0.01366 2.14590 A33 2.02185 0.00288 0.00000 0.01154 0.01195 2.03380 A34 1.68917 0.00925 0.00000 0.03262 0.03262 1.72179 A35 1.57494 -0.00146 0.00000 -0.00862 -0.00907 1.56587 A36 2.04027 0.00981 0.00000 0.02334 0.02336 2.06363 A37 1.81499 0.00120 0.00000 -0.03542 -0.03508 1.77991 A38 1.51145 -0.00213 0.00000 0.01170 0.01109 1.52254 A39 2.07800 -0.01014 0.00000 0.01543 0.01720 2.09521 A40 1.98629 0.00029 0.00000 -0.01333 -0.01438 1.97191 A41 1.94924 0.00437 0.00000 -0.00420 -0.00518 1.94406 A42 0.39782 -0.00356 0.00000 0.02662 0.02685 0.42467 D1 2.58432 0.00542 0.00000 0.05225 0.05635 2.64067 D2 -0.23672 0.00517 0.00000 0.06547 0.06533 -0.17139 D3 -3.00832 0.00186 0.00000 0.15530 0.15515 -2.85317 D4 -2.63655 0.00202 0.00000 0.14762 0.14839 -2.48817 D5 -0.46995 0.00570 0.00000 0.01559 0.01917 -0.45078 D6 2.99219 0.00545 0.00000 0.02881 0.02815 3.02035 D7 0.22059 0.00214 0.00000 0.11863 0.11797 0.33857 D8 0.59236 0.00229 0.00000 0.11096 0.11121 0.70357 D9 0.05966 -0.00008 0.00000 -0.03774 -0.03289 0.02677 D10 -2.76139 -0.00034 0.00000 -0.02452 -0.02390 -2.78529 D11 0.75019 -0.00364 0.00000 0.06531 0.06592 0.81611 D12 1.12196 -0.00349 0.00000 0.05764 0.05916 1.18112 D13 2.18467 -0.00467 0.00000 -0.12934 -0.12808 2.05659 D14 -0.17178 0.00499 0.00000 -0.13572 -0.13506 -0.30683 D15 -2.31894 -0.00319 0.00000 -0.15898 -0.15723 -2.47617 D16 -1.04437 -0.00505 0.00000 -0.09209 -0.09052 -1.13489 D17 2.88237 0.00461 0.00000 -0.09847 -0.09750 2.78487 D18 0.73521 -0.00357 0.00000 -0.12173 -0.11967 0.61554 D19 -2.36388 -0.00515 0.00000 -0.20018 -0.19951 -2.56339 D20 -0.01114 0.00044 0.00000 -0.15100 -0.14820 -0.15934 D21 0.34282 0.00145 0.00000 0.14888 0.15061 0.49343 D22 -3.10800 0.00129 0.00000 0.13591 0.14059 -2.96741 D23 -0.70606 -0.00236 0.00000 0.05352 0.05758 -0.64848 D24 2.74820 0.00553 0.00000 -0.04238 -0.03970 2.70851 D25 -1.27195 0.01000 0.00000 -0.03221 -0.03033 -1.30229 D26 0.19031 -0.00104 0.00000 0.02794 0.02496 0.21528 D27 2.45334 0.00343 0.00000 0.03811 0.03433 2.48767 D28 -3.06409 0.00330 0.00000 -0.12696 -0.12612 3.09298 D29 -0.89476 0.00232 0.00000 -0.17062 -0.17088 -1.06563 D30 -1.19781 -0.00080 0.00000 -0.02633 -0.02478 -1.22259 D31 0.79213 -0.00017 0.00000 -0.03903 -0.03874 0.75339 D32 0.86373 0.00019 0.00000 -0.04397 -0.04257 0.82116 D33 2.85368 0.00082 0.00000 -0.05667 -0.05653 2.79715 D34 -2.19222 -0.00671 0.00000 -0.05635 -0.05566 -2.24788 D35 0.77040 -0.00634 0.00000 -0.10636 -0.10608 0.66432 D36 -0.01197 -0.00377 0.00000 -0.02181 -0.02193 -0.03389 D37 2.95065 -0.00340 0.00000 -0.07182 -0.07234 2.87831 D38 2.74951 0.01034 0.00000 -0.02575 -0.02454 2.72498 D39 -0.57106 0.01071 0.00000 -0.07576 -0.07495 -0.64601 D40 1.03674 0.00032 0.00000 0.07350 0.07014 1.10688 D41 1.13139 0.00041 0.00000 0.08926 0.08544 1.21682 D42 -2.94738 0.00216 0.00000 0.07535 0.07405 -2.87333 D43 -0.59112 -0.00226 0.00000 0.07029 0.06805 -0.52306 D44 0.23182 -0.00074 0.00000 0.10073 0.10140 0.33321 D45 0.32647 -0.00065 0.00000 0.11648 0.11669 0.44316 D46 2.53088 0.00110 0.00000 0.10257 0.10531 2.63619 D47 -1.39604 -0.00332 0.00000 0.09752 0.09931 -1.29673 D48 -3.08248 -0.00109 0.00000 0.05098 0.05058 -3.03190 D49 -2.98783 -0.00101 0.00000 0.06674 0.06588 -2.92195 D50 -0.78342 0.00075 0.00000 0.05283 0.05450 -0.72892 D51 1.57285 -0.00367 0.00000 0.04777 0.04850 1.62135 D52 -0.10064 0.00299 0.00000 -0.06708 -0.06578 -0.16642 D53 -2.40816 -0.00358 0.00000 -0.07859 -0.07886 -2.48702 D54 1.50346 0.00227 0.00000 -0.06961 -0.06893 1.43453 Item Value Threshold Converged? Maximum Force 0.005746 0.000450 NO RMS Force 0.001976 0.000300 NO Maximum Displacement 0.283431 0.001800 NO RMS Displacement 0.058910 0.001200 NO Predicted change in Energy=-3.457459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160328 -0.355476 -0.217631 2 1 0 0.055845 -1.311641 0.268121 3 6 0 1.310894 -0.136427 -0.873139 4 1 0 1.544236 0.456347 -1.702660 5 6 0 -1.009603 0.546161 -0.133741 6 1 0 -0.842686 1.478601 0.380081 7 1 0 -1.957132 0.094009 0.134642 8 1 0 2.081550 -0.881635 -0.704652 9 1 0 2.118408 2.525813 -1.154478 10 6 0 1.155585 2.050919 -1.050322 11 1 0 0.944965 1.736372 -0.065953 12 6 0 0.243765 2.269833 -1.992533 13 1 0 0.478024 2.933899 -2.809131 14 6 0 -0.971049 1.444084 -2.141784 15 1 0 -1.875121 1.877783 -2.555575 16 1 0 -0.770737 0.473416 -2.566161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077554 0.000000 3 C 1.342191 2.063674 0.000000 4 H 2.186224 3.037280 1.045914 0.000000 5 C 1.479434 2.179014 2.529297 2.998612 0.000000 6 H 2.174198 2.933487 2.969307 3.328696 1.077645 7 H 2.193119 2.458810 3.427640 3.970712 1.083643 8 H 2.050641 2.287940 1.085188 1.753546 3.452502 9 H 3.607436 4.583014 2.796204 2.216499 3.839972 10 C 2.733980 3.775517 2.199999 1.766141 2.791497 11 H 2.239306 3.192573 2.071914 2.162499 2.289440 12 C 3.170093 4.239437 2.860401 2.250329 2.827911 13 H 4.199618 5.260449 3.724063 2.915364 3.882272 14 C 2.867193 3.802128 3.052006 2.737720 2.199997 15 H 3.820534 4.676999 4.127751 3.799993 2.896138 16 H 2.658860 3.450047 2.751622 2.470835 2.445202 6 7 8 9 10 6 H 0.000000 7 H 1.794248 0.000000 8 H 3.911332 4.238779 0.000000 9 H 3.495655 4.917879 3.437209 0.000000 10 C 2.523230 3.862984 3.094635 1.078611 0.000000 11 H 1.860400 3.340623 2.924674 1.784678 1.054648 12 C 2.726852 3.755400 3.868829 2.069336 1.329323 13 H 3.746096 4.760332 4.643105 2.365432 2.081382 14 C 2.525366 2.824390 4.097887 3.419014 2.466193 15 H 3.137410 3.228907 5.166773 4.281506 3.388353 16 H 3.113826 2.974192 3.665640 3.814753 2.914961 11 12 13 14 15 11 H 0.000000 12 C 2.118484 0.000000 13 H 3.029378 1.078283 0.000000 14 C 2.840003 1.476452 2.182822 0.000000 15 H 3.764452 2.227194 2.591710 1.084741 0.000000 16 H 3.284773 2.141349 2.769913 1.078154 1.786623 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 -1.565624 0.096269 -0.069757 2 1 0 -2.617220 0.273286 -0.224463 3 6 0 -1.080224 -1.072323 -0.517258 4 1 0 -0.132311 -1.354436 -0.857567 5 6 0 -0.808177 1.198818 0.562212 6 1 0 -0.359914 0.969273 1.514939 7 1 0 -1.271018 2.178594 0.552255 8 1 0 -1.831847 -1.785892 -0.838992 9 1 0 1.193354 -2.071826 0.767495 10 6 0 0.808329 -1.076477 0.611170 11 1 0 -0.005001 -0.835833 1.237962 12 6 0 1.590643 -0.190406 0.002925 13 1 0 2.588878 -0.478467 -0.285590 14 6 0 1.083792 1.079518 -0.554126 15 1 0 1.733321 1.946630 -0.607908 16 1 0 0.529322 0.946274 -1.469126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8387366 3.3417351 2.4361463 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 228.1245727612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.503364239 A.U. after 15 cycles Convg = 0.6125D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001749751 0.001432424 -0.008738384 2 1 0.003243585 0.003868069 0.007320600 3 6 0.006770547 -0.096110800 0.010686824 4 1 -0.000978117 -0.004774877 -0.003062671 5 6 -0.003251024 0.027490216 -0.068708003 6 1 -0.001505124 -0.002293930 0.002346048 7 1 0.005179216 0.000650041 -0.004660079 8 1 -0.001179062 -0.000711208 0.000727895 9 1 -0.000034481 0.000584828 0.001119163 10 6 -0.002874766 0.098511470 0.002179489 11 1 0.001716337 0.000283574 -0.001564095 12 6 -0.005706703 0.001955674 -0.009122547 13 1 0.001289826 -0.001693846 -0.001054132 14 6 -0.005210007 -0.032482680 0.067446112 15 1 0.003796600 0.002114632 0.007520985 16 1 0.000492925 0.001176412 -0.002437203 ------------------------------------------------------------------- Cartesian Forces: Max 0.098511470 RMS 0.025292712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043222153 RMS 0.007528402 Search for a saddle point. Step number 43 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 36 37 39 41 42 43 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00101 0.00299 0.00797 0.01160 0.01361 Eigenvalues --- 0.01720 0.01813 0.02039 0.02226 0.02572 Eigenvalues --- 0.02753 0.02835 0.03393 0.03520 0.04035 Eigenvalues --- 0.04736 0.05379 0.06709 0.06995 0.07381 Eigenvalues --- 0.07648 0.08982 0.09187 0.09746 0.11516 Eigenvalues --- 0.12486 0.19542 0.24905 0.28210 0.31832 Eigenvalues --- 0.34505 0.38012 0.38994 0.39511 0.40014 Eigenvalues --- 0.40267 0.40354 0.40457 0.47032 0.53619 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D20 D51 D50 D47 D46 1 0.25646 -0.24952 -0.24807 -0.23410 -0.23265 D49 D45 D52 D53 D19 1 -0.21496 -0.19954 0.19790 0.18588 0.18214 RFO step: Lambda0=3.199237944D-03 Lambda=-6.46344188D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.05249577 RMS(Int)= 0.00345579 Iteration 2 RMS(Cart)= 0.00284044 RMS(Int)= 0.00160641 Iteration 3 RMS(Cart)= 0.00000778 RMS(Int)= 0.00160638 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00160638 Iteration 1 RMS(Cart)= 0.00020976 RMS(Int)= 0.00023603 Iteration 2 RMS(Cart)= 0.00011228 RMS(Int)= 0.00026365 Iteration 3 RMS(Cart)= 0.00006029 RMS(Int)= 0.00029741 Iteration 4 RMS(Cart)= 0.00003248 RMS(Int)= 0.00031950 Iteration 5 RMS(Cart)= 0.00001755 RMS(Int)= 0.00033237 Iteration 6 RMS(Cart)= 0.00000952 RMS(Int)= 0.00033960 Iteration 7 RMS(Cart)= 0.00000518 RMS(Int)= 0.00034360 Iteration 8 RMS(Cart)= 0.00000283 RMS(Int)= 0.00034581 Iteration 9 RMS(Cart)= 0.00000155 RMS(Int)= 0.00034703 Iteration 10 RMS(Cart)= 0.00000085 RMS(Int)= 0.00034769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03628 -0.00045 0.00000 0.00024 0.00024 2.03653 R2 2.53637 -0.00718 0.00000 -0.01502 -0.01404 2.52233 R3 2.79573 0.00050 0.00000 -0.02051 -0.01900 2.77672 R4 7.21976 0.00043 0.00000 -0.04077 -0.04180 7.17796 R5 1.97649 0.01365 0.00000 0.00485 0.00776 1.98425 R6 2.05071 -0.00024 0.00000 -0.00247 -0.00247 2.04824 R7 4.15740 0.04322 0.00000 0.00000 0.00000 4.15740 R8 3.91535 0.01876 0.00000 -0.03723 -0.03580 3.87955 R9 3.33752 0.02306 0.00000 0.12375 0.12903 3.46655 R10 4.25251 0.00715 0.00000 0.01163 0.01235 4.26485 R11 2.03645 -0.00110 0.00000 -0.00118 -0.00118 2.03528 R12 2.04779 0.00519 0.00000 -0.01668 -0.01611 2.03167 R13 4.15739 -0.03083 0.00000 0.00000 0.00000 4.15739 R14 5.47291 -0.01843 0.00000 0.01602 0.01691 5.48981 R15 5.33732 -0.01679 0.00000 -0.01397 -0.01415 5.32317 R16 2.03828 0.00012 0.00000 0.00071 0.00071 2.03899 R17 1.99300 -0.00031 0.00000 -0.00300 -0.00324 1.98975 R18 2.51206 -0.00267 0.00000 0.02964 0.02827 2.54032 R19 2.03766 0.00004 0.00000 -0.00182 -0.00182 2.03584 R20 2.79009 0.00269 0.00000 -0.00044 -0.00055 2.78954 R21 2.04986 0.00809 0.00000 -0.01874 -0.01831 2.03156 R22 2.03742 -0.00001 0.00000 -0.00058 -0.00058 2.03683 A1 2.03543 -0.00266 0.00000 0.01105 0.01100 2.04643 A2 2.02478 0.00220 0.00000 0.00407 0.00451 2.02930 A3 2.40817 0.00047 0.00000 0.07649 0.07789 2.48606 A4 2.22197 0.00045 0.00000 -0.01304 -0.01451 2.20746 A5 1.63328 0.00611 0.00000 -0.04661 -0.04902 1.58425 A6 2.30647 -0.01069 0.00000 -0.02109 -0.02621 2.28025 A7 2.00520 0.00422 0.00000 0.00720 0.00479 2.00999 A8 1.71235 -0.00190 0.00000 0.01045 0.01043 1.72278 A9 1.37541 0.00486 0.00000 0.00150 0.00248 1.37789 A10 1.93253 0.00659 0.00000 0.00819 0.01563 1.94816 A11 1.40615 -0.01127 0.00000 0.06835 0.06847 1.47462 A12 2.41193 -0.00017 0.00000 -0.07515 -0.07686 2.33507 A13 2.32629 -0.00015 0.00000 -0.08696 -0.08829 2.23801 A14 2.01525 0.00572 0.00000 -0.00869 -0.01392 2.00133 A15 2.01737 0.00011 0.00000 -0.00534 -0.00550 2.01187 A16 2.03892 -0.00854 0.00000 -0.01291 -0.01191 2.02701 A17 1.75497 0.00721 0.00000 -0.00774 -0.00904 1.74593 A18 1.95884 -0.00029 0.00000 0.02306 0.02279 1.98162 A19 1.65021 -0.00088 0.00000 0.00403 0.00462 1.65484 A20 1.61798 -0.00255 0.00000 0.02151 0.02165 1.63962 A21 1.70888 0.00502 0.00000 0.00219 0.00209 1.71096 A22 1.96331 0.00334 0.00000 0.06620 0.06687 2.03018 A23 1.84340 -0.00670 0.00000 -0.00952 -0.01149 1.83191 A24 1.73697 0.00631 0.00000 0.11122 0.11166 1.84863 A25 1.69050 -0.01245 0.00000 -0.00618 -0.00830 1.68220 A26 1.98200 -0.00156 0.00000 -0.00878 -0.00825 1.97375 A27 2.06161 0.00538 0.00000 -0.00336 -0.00449 2.05712 A28 2.18180 0.00051 0.00000 -0.00289 -0.00294 2.17886 A29 2.05817 0.00269 0.00000 0.07958 0.08113 2.13930 A30 1.60861 -0.00739 0.00000 -0.10618 -0.10842 1.50019 A31 2.08194 -0.00322 0.00000 0.00943 0.00656 2.08851 A32 2.14590 0.00188 0.00000 -0.01391 -0.01387 2.13203 A33 2.03380 0.00153 0.00000 0.00529 0.00805 2.04184 A34 1.72179 0.00631 0.00000 0.00205 0.00069 1.72248 A35 1.56587 -0.00150 0.00000 -0.01617 -0.01635 1.54952 A36 2.06363 0.00731 0.00000 -0.00220 -0.00345 2.06018 A37 1.77991 0.00330 0.00000 0.01957 0.02032 1.80022 A38 1.52254 -0.00206 0.00000 -0.00233 -0.00251 1.52003 A39 2.09521 -0.01061 0.00000 -0.01276 -0.01238 2.08282 A40 1.97191 0.00180 0.00000 -0.01044 -0.01064 1.96127 A41 1.94406 0.00365 0.00000 0.01431 0.01451 1.95857 A42 0.42467 -0.00417 0.00000 -0.00460 -0.00496 0.41971 D1 2.64067 0.00577 0.00000 0.01069 0.01158 2.65224 D2 -0.17139 0.00357 0.00000 0.03164 0.03040 -0.14099 D3 -2.85317 0.00109 0.00000 0.13436 0.13398 -2.71919 D4 -2.48817 0.00089 0.00000 0.12668 0.12682 -2.36135 D5 -0.45078 0.00599 0.00000 -0.04174 -0.04050 -0.49128 D6 3.02035 0.00379 0.00000 -0.02079 -0.02167 2.99867 D7 0.33857 0.00131 0.00000 0.08193 0.08191 0.42047 D8 0.70357 0.00110 0.00000 0.07425 0.07474 0.77832 D9 0.02677 0.00095 0.00000 -0.06274 -0.06215 -0.03538 D10 -2.78529 -0.00125 0.00000 -0.04179 -0.04332 -2.82861 D11 0.81611 -0.00373 0.00000 0.06093 0.06026 0.87637 D12 1.18112 -0.00393 0.00000 0.05325 0.05310 1.23422 D13 2.05659 -0.00434 0.00000 -0.11650 -0.11582 1.94077 D14 -0.30683 0.00620 0.00000 -0.13241 -0.13223 -0.43906 D15 -2.47617 -0.00156 0.00000 -0.11741 -0.11670 -2.59287 D16 -1.13489 -0.00468 0.00000 -0.06417 -0.06402 -1.19891 D17 2.78487 0.00586 0.00000 -0.08008 -0.08043 2.70444 D18 0.61554 -0.00190 0.00000 -0.06507 -0.06490 0.55064 D19 -2.56339 -0.00536 0.00000 -0.16377 -0.16501 -2.72840 D20 -0.15934 0.00046 0.00000 -0.12139 -0.12140 -0.28074 D21 0.49343 0.00032 0.00000 0.16836 0.16698 0.66041 D22 -2.96741 0.00227 0.00000 0.14819 0.14745 -2.81997 D23 -0.64848 -0.00115 0.00000 0.08034 0.08148 -0.56700 D24 2.70851 0.00423 0.00000 -0.05596 -0.05428 2.65423 D25 -1.30229 0.00839 0.00000 -0.02034 -0.01908 -1.32136 D26 0.21528 -0.00119 0.00000 0.03500 0.03102 0.24630 D27 2.48767 0.00296 0.00000 0.07061 0.06622 2.55389 D28 3.09298 0.00323 0.00000 -0.14487 -0.14019 2.95278 D29 -1.06563 0.00128 0.00000 -0.17760 -0.17649 -1.24213 D30 -1.22259 -0.00273 0.00000 -0.04538 -0.04490 -1.26749 D31 0.75339 -0.00077 0.00000 -0.05848 -0.05826 0.69513 D32 0.82116 -0.00150 0.00000 -0.05132 -0.05111 0.77005 D33 2.79715 0.00046 0.00000 -0.06443 -0.06447 2.73268 D34 -2.24788 -0.00578 0.00000 -0.09949 -0.09954 -2.34741 D35 0.66432 -0.00456 0.00000 -0.09441 -0.09452 0.56980 D36 -0.03389 -0.00309 0.00000 -0.02038 -0.02135 -0.05525 D37 2.87831 -0.00187 0.00000 -0.01530 -0.01634 2.86197 D38 2.72498 0.01044 0.00000 -0.07016 -0.06993 2.65505 D39 -0.64601 0.01167 0.00000 -0.06508 -0.06491 -0.71092 D40 1.10688 -0.00059 0.00000 0.07026 0.06740 1.17427 D41 1.21682 0.00036 0.00000 0.07852 0.07550 1.29232 D42 -2.87333 0.00218 0.00000 0.09328 0.09041 -2.78292 D43 -0.52306 -0.00199 0.00000 0.08902 0.08689 -0.43618 D44 0.33321 -0.00203 0.00000 0.09459 0.09507 0.42828 D45 0.44316 -0.00109 0.00000 0.10285 0.10317 0.54633 D46 2.63619 0.00073 0.00000 0.11760 0.11809 2.75428 D47 -1.29673 -0.00344 0.00000 0.11335 0.11456 -1.18217 D48 -3.03190 -0.00143 0.00000 0.10013 0.09988 -2.93202 D49 -2.92195 -0.00048 0.00000 0.10839 0.10798 -2.81397 D50 -0.72892 0.00134 0.00000 0.12315 0.12289 -0.60603 D51 1.62135 -0.00283 0.00000 0.11890 0.11937 1.74071 D52 -0.16642 0.00270 0.00000 -0.05319 -0.05378 -0.22020 D53 -2.48702 -0.00216 0.00000 -0.05883 -0.05859 -2.54560 D54 1.43453 0.00257 0.00000 -0.04475 -0.04482 1.38971 Item Value Threshold Converged? Maximum Force 0.007364 0.000450 NO RMS Force 0.001448 0.000300 NO Maximum Displacement 0.229592 0.001800 NO RMS Displacement 0.052758 0.001200 NO Predicted change in Energy=-1.933357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145151 -0.351551 -0.205784 2 1 0 0.082161 -1.258461 0.372965 3 6 0 1.260978 -0.152641 -0.910729 4 1 0 1.422742 0.384836 -1.798135 5 6 0 -1.015257 0.547063 -0.134950 6 1 0 -0.844483 1.479060 0.377100 7 1 0 -1.955609 0.087819 0.111437 8 1 0 2.057136 -0.863995 -0.723887 9 1 0 2.128364 2.549811 -1.142356 10 6 0 1.181200 2.041588 -1.048520 11 1 0 0.990501 1.700939 -0.070636 12 6 0 0.236915 2.297306 -1.970489 13 1 0 0.425485 3.029512 -2.737910 14 6 0 -0.942019 1.427255 -2.149865 15 1 0 -1.825680 1.826657 -2.613934 16 1 0 -0.680312 0.456861 -2.539221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077683 0.000000 3 C 1.334760 2.064053 0.000000 4 H 2.170274 3.035005 1.050019 0.000000 5 C 1.469377 2.173066 2.504529 2.955730 0.000000 6 H 2.161080 2.890105 2.958703 3.327053 1.077023 7 H 2.169531 2.456293 3.383649 3.892035 1.075115 8 H 2.046147 2.293298 1.083882 1.765232 3.431840 9 H 3.637060 4.581056 2.847676 2.369613 3.861117 10 C 2.740570 3.757503 2.199999 1.834419 2.809384 11 H 2.223870 3.127285 2.052967 2.214320 2.314871 12 C 3.184188 4.261361 2.859028 2.256863 2.828513 13 H 4.233420 5.308684 3.763342 2.978592 3.874751 14 C 2.850534 3.824485 2.980726 2.608150 2.199997 15 H 3.798415 4.698870 4.043018 3.646453 2.905084 16 H 2.603814 3.464754 2.606164 2.230971 2.429165 6 7 8 9 10 6 H 0.000000 7 H 1.800202 0.000000 8 H 3.888634 4.207831 0.000000 9 H 3.506149 4.930744 3.440096 0.000000 10 C 2.540123 3.873278 3.052059 1.078988 0.000000 11 H 1.901806 3.363758 2.853653 1.778736 1.052932 12 C 2.711110 3.744784 3.855003 2.080179 1.344281 13 H 3.704053 4.737293 4.677390 2.382374 2.097889 14 C 2.529377 2.816903 4.034622 3.420886 2.469499 15 H 3.166995 3.235442 5.088040 4.280533 3.396770 16 H 3.094636 2.964550 3.540300 3.770986 2.863351 11 12 13 14 15 11 H 0.000000 12 C 2.129080 0.000000 13 H 3.032935 1.077321 0.000000 14 C 2.851794 1.476161 2.187028 0.000000 15 H 3.796715 2.211296 2.555382 1.075053 0.000000 16 H 3.230055 2.133542 2.807277 1.077846 1.787118 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 -1.571433 0.052742 -0.048807 2 1 0 -2.643916 0.147507 -0.095717 3 6 0 -1.033459 -1.059439 -0.554002 4 1 0 -0.087305 -1.231098 -0.975742 5 6 0 -0.846378 1.169839 0.572047 6 1 0 -0.385564 0.948661 1.520050 7 1 0 -1.337282 2.125979 0.545945 8 1 0 -1.744127 -1.825377 -0.842258 9 1 0 1.282369 -2.044830 0.778367 10 6 0 0.839654 -1.077197 0.599743 11 1 0 0.002814 -0.887038 1.209827 12 6 0 1.606459 -0.130737 0.031135 13 1 0 2.641643 -0.339953 -0.181567 14 6 0 1.032368 1.089244 -0.569796 15 1 0 1.650685 1.961230 -0.684095 16 1 0 0.457414 0.878208 -1.456726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8906958 3.3273651 2.4601669 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 228.5347076284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.504380538 A.U. after 14 cycles Convg = 0.4688D-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 -0.005347380 -0.003340348 -0.001579388 2 1 0.002527105 0.003112515 0.004856781 3 6 0.010925531 -0.089981137 0.004360144 4 1 -0.002182667 -0.004538225 -0.002146283 5 6 -0.000802746 0.025593203 -0.069229791 6 1 -0.002481579 -0.000938913 0.000935404 7 1 -0.001064563 0.000347159 -0.000757472 8 1 0.000264991 0.000643824 -0.000315015 9 1 0.000175031 0.000442418 0.000360917 10 6 -0.006709808 0.099014495 -0.003987778 11 1 0.001149798 -0.000004798 -0.000909665 12 6 0.001445267 -0.004912086 -0.001229940 13 1 0.002299310 -0.002002934 -0.001502400 14 6 0.003865263 -0.027708988 0.068801138 15 1 -0.002855744 0.003386285 0.005283146 16 1 -0.001207810 0.000887530 -0.002939799 ------------------------------------------------------------------- Cartesian Forces: Max 0.099014495 RMS 0.024701104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041662855 RMS 0.007390781 Search for a saddle point. Step number 44 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 43 44 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00049 0.00159 0.00812 0.01215 0.01355 Eigenvalues --- 0.01746 0.01918 0.02036 0.02285 0.02587 Eigenvalues --- 0.02778 0.02824 0.03398 0.03526 0.04070 Eigenvalues --- 0.04763 0.05380 0.06696 0.07149 0.07424 Eigenvalues --- 0.07639 0.08919 0.09211 0.09773 0.11451 Eigenvalues --- 0.12337 0.19396 0.24873 0.28490 0.31921 Eigenvalues --- 0.34585 0.37902 0.38993 0.39461 0.40010 Eigenvalues --- 0.40263 0.40356 0.40456 0.47459 0.53154 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D22 D29 D28 R9 1 0.29618 0.28355 -0.28308 -0.21612 0.20291 D3 D15 D4 A13 A12 1 0.19801 -0.19692 0.18504 -0.17302 -0.17057 RFO step: Lambda0=4.043353368D-03 Lambda=-7.65532499D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.05658764 RMS(Int)= 0.00314714 Iteration 2 RMS(Cart)= 0.00243241 RMS(Int)= 0.00151153 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00151153 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151153 Iteration 1 RMS(Cart)= 0.00010974 RMS(Int)= 0.00011821 Iteration 2 RMS(Cart)= 0.00005714 RMS(Int)= 0.00013213 Iteration 3 RMS(Cart)= 0.00002978 RMS(Int)= 0.00014843 Iteration 4 RMS(Cart)= 0.00001554 RMS(Int)= 0.00015864 Iteration 5 RMS(Cart)= 0.00000812 RMS(Int)= 0.00016433 Iteration 6 RMS(Cart)= 0.00000425 RMS(Int)= 0.00016740 Iteration 7 RMS(Cart)= 0.00000223 RMS(Int)= 0.00016902 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00016988 Iteration 9 RMS(Cart)= 0.00000062 RMS(Int)= 0.00017033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03653 -0.00016 0.00000 0.00168 0.00168 2.03821 R2 2.52233 0.00170 0.00000 -0.00609 -0.00496 2.51737 R3 2.77672 0.00285 0.00000 0.00201 0.00420 2.78092 R4 7.17796 0.00259 0.00000 0.05530 0.05348 7.23144 R5 1.98425 0.00826 0.00000 -0.00126 0.00123 1.98547 R6 2.04824 -0.00028 0.00000 0.00163 0.00163 2.04987 R7 4.15740 0.04166 0.00000 0.00000 0.00000 4.15740 R8 3.87955 0.01912 0.00000 0.04884 0.04975 3.92930 R9 3.46655 0.02224 0.00000 -0.08296 -0.07892 3.38763 R10 4.26485 0.00426 0.00000 0.03503 0.03493 4.29978 R11 2.03528 -0.00076 0.00000 0.00046 0.00046 2.03574 R12 2.03167 0.00888 0.00000 -0.00467 -0.00345 2.02822 R13 4.15739 -0.03130 0.00000 0.00000 0.00000 4.15739 R14 5.48981 -0.01843 0.00000 -0.01765 -0.01637 5.47345 R15 5.32317 -0.01375 0.00000 -0.04356 -0.04406 5.27912 R16 2.03899 0.00033 0.00000 -0.00102 -0.00102 2.03798 R17 1.98975 0.00144 0.00000 -0.00013 -0.00073 1.98902 R18 2.54032 -0.01240 0.00000 -0.00593 -0.00639 2.53394 R19 2.03584 0.00011 0.00000 0.00081 0.00081 2.03665 R20 2.78954 0.00172 0.00000 0.01592 0.01476 2.80430 R21 2.03156 0.01301 0.00000 -0.00121 -0.00007 2.03149 R22 2.03683 -0.00003 0.00000 0.00145 0.00145 2.03828 A1 2.04643 -0.00217 0.00000 -0.01252 -0.01046 2.03597 A2 2.02930 0.00348 0.00000 -0.02097 -0.02181 2.00748 A3 2.48606 0.00069 0.00000 -0.04073 -0.04037 2.44570 A4 2.20746 -0.00131 0.00000 0.03350 0.03226 2.23972 A5 1.58425 0.00484 0.00000 0.06068 0.05799 1.64225 A6 2.28025 -0.00906 0.00000 0.02369 0.02068 2.30093 A7 2.00999 0.00497 0.00000 -0.01335 -0.01516 1.99483 A8 1.72278 -0.00126 0.00000 -0.01725 -0.01791 1.70487 A9 1.37789 0.00569 0.00000 -0.01227 -0.01190 1.36599 A10 1.94816 0.00455 0.00000 -0.01235 -0.00731 1.94084 A11 1.47462 -0.01112 0.00000 -0.04352 -0.04279 1.43183 A12 2.33507 -0.00012 0.00000 0.08674 0.08646 2.42153 A13 2.23801 -0.00027 0.00000 0.09183 0.09075 2.32876 A14 2.00133 0.00501 0.00000 0.00280 -0.00080 2.00053 A15 2.01187 -0.00009 0.00000 0.00493 0.00378 2.01566 A16 2.02701 -0.00605 0.00000 -0.01950 -0.01725 2.00976 A17 1.74593 0.00622 0.00000 0.02069 0.02003 1.76596 A18 1.98162 -0.00158 0.00000 -0.00174 -0.00241 1.97922 A19 1.65484 -0.00207 0.00000 0.03399 0.03361 1.68844 A20 1.63962 -0.00344 0.00000 -0.00273 -0.00269 1.63693 A21 1.71096 0.00418 0.00000 -0.01313 -0.01240 1.69856 A22 2.03018 0.00270 0.00000 -0.07507 -0.07430 1.95588 A23 1.83191 -0.00631 0.00000 0.02123 0.01970 1.85161 A24 1.84863 0.00486 0.00000 -0.10920 -0.10938 1.73925 A25 1.68220 -0.01267 0.00000 0.02202 0.02166 1.70386 A26 1.97375 -0.00127 0.00000 0.00254 0.00308 1.97684 A27 2.05712 0.00504 0.00000 0.01037 0.00960 2.06672 A28 2.17886 0.00094 0.00000 -0.00151 -0.00144 2.17743 A29 2.13930 0.00127 0.00000 -0.09098 -0.08891 2.05039 A30 1.50019 -0.00529 0.00000 0.10721 0.10513 1.60532 A31 2.08851 -0.00530 0.00000 0.00884 0.00701 2.09552 A32 2.13203 0.00433 0.00000 0.00369 0.00210 2.13413 A33 2.04184 0.00124 0.00000 -0.01364 -0.01045 2.03140 A34 1.72248 0.00735 0.00000 0.00927 0.00726 1.72974 A35 1.54952 -0.00101 0.00000 0.03033 0.03039 1.57991 A36 2.06018 0.00854 0.00000 0.02702 0.02366 2.08384 A37 1.80022 0.00019 0.00000 -0.00039 0.00131 1.80154 A38 1.52003 -0.00125 0.00000 -0.00685 -0.00668 1.51335 A39 2.08282 -0.00908 0.00000 -0.01360 -0.01077 2.07205 A40 1.96127 0.00192 0.00000 -0.00265 -0.00363 1.95763 A41 1.95857 0.00263 0.00000 0.00048 -0.00099 1.95758 A42 0.41971 -0.00328 0.00000 -0.00969 -0.00742 0.41229 D1 2.65224 0.00567 0.00000 0.01192 0.01279 2.66504 D2 -0.14099 0.00260 0.00000 0.02313 0.02225 -0.11874 D3 -2.71919 -0.00092 0.00000 -0.07481 -0.07469 -2.79389 D4 -2.36135 -0.00017 0.00000 -0.07194 -0.07129 -2.43263 D5 -0.49128 0.00644 0.00000 0.01891 0.01926 -0.47201 D6 2.99867 0.00337 0.00000 0.03012 0.02873 3.02740 D7 0.42047 -0.00016 0.00000 -0.06782 -0.06822 0.35225 D8 0.77832 0.00060 0.00000 -0.06495 -0.06482 0.71350 D9 -0.03538 0.00113 0.00000 0.01626 0.01704 -0.01834 D10 -2.82861 -0.00194 0.00000 0.02747 0.02650 -2.80211 D11 0.87637 -0.00546 0.00000 -0.07047 -0.07045 0.80592 D12 1.23422 -0.00470 0.00000 -0.06760 -0.06704 1.16718 D13 1.94077 -0.00305 0.00000 0.00188 0.00174 1.94252 D14 -0.43906 0.00690 0.00000 0.02216 0.02143 -0.41764 D15 -2.59287 -0.00224 0.00000 0.05243 0.05177 -2.54110 D16 -1.19891 -0.00380 0.00000 -0.00505 -0.00465 -1.20356 D17 2.70444 0.00615 0.00000 0.01522 0.01503 2.71947 D18 0.55064 -0.00299 0.00000 0.04549 0.04538 0.59602 D19 -2.72840 -0.00530 0.00000 0.13458 0.13704 -2.59136 D20 -0.28074 0.00076 0.00000 0.16589 0.16643 -0.11430 D21 0.66041 -0.00015 0.00000 -0.12249 -0.12268 0.53773 D22 -2.81997 0.00301 0.00000 -0.13385 -0.13335 -2.95332 D23 -0.56700 -0.00119 0.00000 -0.05467 -0.05366 -0.62065 D24 2.65423 0.00566 0.00000 0.04212 0.04305 2.69728 D25 -1.32136 0.00906 0.00000 0.01497 0.01553 -1.30583 D26 0.24630 -0.00158 0.00000 -0.01704 -0.01986 0.22644 D27 2.55389 0.00182 0.00000 -0.04419 -0.04738 2.50651 D28 2.95278 0.00372 0.00000 0.12134 0.12517 3.07795 D29 -1.24213 0.00191 0.00000 0.15352 0.15369 -1.08844 D30 -1.26749 -0.00130 0.00000 0.07319 0.07389 -1.19360 D31 0.69513 0.00078 0.00000 0.07562 0.07571 0.77084 D32 0.77005 -0.00075 0.00000 0.09025 0.09087 0.86092 D33 2.73268 0.00134 0.00000 0.09269 0.09268 2.82536 D34 -2.34741 -0.00445 0.00000 0.11709 0.11754 -2.22988 D35 0.56980 -0.00291 0.00000 0.10947 0.10922 0.67902 D36 -0.05525 -0.00246 0.00000 0.04063 0.04036 -0.01489 D37 2.86197 -0.00093 0.00000 0.03301 0.03204 2.89401 D38 2.65505 0.01049 0.00000 0.07331 0.07414 2.72918 D39 -0.71092 0.01202 0.00000 0.06569 0.06582 -0.64510 D40 1.17427 0.00062 0.00000 -0.07680 -0.07968 1.09459 D41 1.29232 0.00221 0.00000 -0.10996 -0.11406 1.17827 D42 -2.78292 0.00205 0.00000 -0.09569 -0.09766 -2.88058 D43 -0.43618 -0.00168 0.00000 -0.11342 -0.11536 -0.55154 D44 0.42828 -0.00129 0.00000 -0.11945 -0.11821 0.31008 D45 0.54633 0.00030 0.00000 -0.15261 -0.15258 0.39375 D46 2.75428 0.00014 0.00000 -0.13834 -0.13619 2.61809 D47 -1.18217 -0.00359 0.00000 -0.15607 -0.15388 -1.33605 D48 -2.93202 -0.00061 0.00000 -0.12421 -0.12418 -3.05620 D49 -2.81397 0.00098 0.00000 -0.15736 -0.15855 -2.97252 D50 -0.60603 0.00082 0.00000 -0.14310 -0.14215 -0.74818 D51 1.74071 -0.00291 0.00000 -0.16082 -0.15985 1.58086 D52 -0.22020 0.00211 0.00000 0.12105 0.12061 -0.09958 D53 -2.54560 -0.00255 0.00000 0.09442 0.09471 -2.45089 D54 1.38971 0.00146 0.00000 0.11342 0.11351 1.50322 Item Value Threshold Converged? Maximum Force 0.006662 0.000450 NO RMS Force 0.001328 0.000300 NO Maximum Displacement 0.222876 0.001800 NO RMS Displacement 0.056404 0.001200 NO Predicted change in Energy=-1.647150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168470 -0.342871 -0.217487 2 1 0 0.078262 -1.272117 0.322588 3 6 0 1.312265 -0.139123 -0.869258 4 1 0 1.540683 0.428909 -1.723114 5 6 0 -1.006603 0.539499 -0.138542 6 1 0 -0.866139 1.449713 0.420284 7 1 0 -1.934429 0.045292 0.077905 8 1 0 2.071873 -0.890872 -0.683424 9 1 0 2.127466 2.514727 -1.148661 10 6 0 1.159956 2.047815 -1.053935 11 1 0 0.939399 1.744109 -0.070588 12 6 0 0.244642 2.277459 -2.006554 13 1 0 0.478347 2.926446 -2.834650 14 6 0 -0.985549 1.457926 -2.137549 15 1 0 -1.872621 1.917546 -2.534428 16 1 0 -0.788749 0.497604 -2.587501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078572 0.000000 3 C 1.332135 2.055951 0.000000 4 H 2.178422 3.035961 1.050668 0.000000 5 C 1.471601 2.161372 2.524208 3.001960 0.000000 6 H 2.165762 2.882672 2.988773 3.380678 1.077267 7 H 2.158729 2.417925 3.387056 3.932840 1.073289 8 H 2.034784 2.265368 1.084743 1.762084 3.438005 9 H 3.587564 4.550164 2.790258 2.241639 3.839825 10 C 2.719939 3.753242 2.200000 1.792655 2.794090 11 H 2.229663 3.161291 2.079295 2.195936 2.289678 12 C 3.173750 4.248773 2.876304 2.275345 2.841758 13 H 4.199285 5.268411 3.735759 2.932876 3.895073 14 C 2.874242 3.825847 3.072308 2.759073 2.199995 15 H 3.826715 4.705575 4.140794 3.811156 2.896423 16 H 2.690656 3.514575 2.787838 2.485586 2.458987 6 7 8 9 10 6 H 0.000000 7 H 1.797461 0.000000 8 H 3.915154 4.184075 0.000000 9 H 3.543658 4.909334 3.437680 0.000000 10 C 2.576065 3.855694 3.099154 1.078450 0.000000 11 H 1.894094 3.341694 2.932779 1.779774 1.052547 12 C 2.794377 3.751785 3.889443 2.082619 1.340901 13 H 3.818767 4.754526 4.662512 2.394089 2.099411 14 C 2.560631 2.793589 4.120578 3.433015 2.474950 15 H 3.156294 3.214566 5.183866 4.275239 3.377181 16 H 3.155831 2.936249 3.706284 3.826664 2.924454 11 12 13 14 15 11 H 0.000000 12 C 2.124879 0.000000 13 H 3.041468 1.077750 0.000000 14 C 2.838952 1.483969 2.187577 0.000000 15 H 3.742732 2.211559 2.575862 1.075016 0.000000 16 H 3.297745 2.138523 2.750617 1.078614 1.787129 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 -1.557089 0.109141 -0.070423 2 1 0 -2.616465 0.284995 -0.170989 3 6 0 -1.099529 -1.057665 -0.521853 4 1 0 -0.159277 -1.345953 -0.891610 5 6 0 -0.800064 1.207535 0.550907 6 1 0 -0.401959 1.000280 1.530224 7 1 0 -1.254544 2.176632 0.471848 8 1 0 -1.873808 -1.748883 -0.837093 9 1 0 1.145222 -2.095814 0.769996 10 6 0 0.786960 -1.091347 0.609530 11 1 0 -0.015995 -0.830945 1.238266 12 6 0 1.599368 -0.213321 0.003659 13 1 0 2.589570 -0.513235 -0.298164 14 6 0 1.108266 1.078807 -0.536146 15 1 0 1.779618 1.918134 -0.557947 16 1 0 0.580163 0.955892 -1.468565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8421824 3.3316486 2.4222679 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 227.9170578854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.505862975 A.U. after 14 cycles Convg = 0.5004D-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 -0.003662522 -0.004313428 -0.000588226 2 1 0.003182367 0.003156418 0.005179404 3 6 0.012971734 -0.093680147 0.002814380 4 1 -0.001329466 -0.005286414 0.000136059 5 6 -0.002523122 0.032240682 -0.074361958 6 1 -0.002295680 -0.001152860 0.001417247 7 1 -0.002580111 0.000451434 -0.000872517 8 1 0.000719223 0.000668209 0.000222618 9 1 0.000147692 0.000213890 -0.000185558 10 6 -0.011423234 0.102284179 -0.010375102 11 1 0.000320674 -0.000154539 -0.000319165 12 6 0.002064091 -0.004011485 0.003615309 13 1 0.002491239 -0.001419041 -0.000500949 14 6 0.006403612 -0.032356514 0.070710607 15 1 -0.003366633 0.002578167 0.005390921 16 1 -0.001119866 0.000781450 -0.002283068 ------------------------------------------------------------------- Cartesian Forces: Max 0.102284179 RMS 0.026036198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043236086 RMS 0.007816308 Search for a saddle point. Step number 45 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 39 41 43 44 45 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00550 0.00161 0.00790 0.01180 0.01352 Eigenvalues --- 0.01725 0.01883 0.02027 0.02169 0.02639 Eigenvalues --- 0.02682 0.02827 0.03390 0.03489 0.04034 Eigenvalues --- 0.04816 0.05388 0.06689 0.07137 0.07514 Eigenvalues --- 0.07920 0.09045 0.09201 0.09809 0.11595 Eigenvalues --- 0.12502 0.19853 0.25411 0.28407 0.32086 Eigenvalues --- 0.34584 0.38117 0.38995 0.39553 0.40024 Eigenvalues --- 0.40280 0.40362 0.40460 0.47632 0.53719 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D13 D15 D16 D14 D21 1 0.28448 0.23600 0.22473 0.22467 -0.21454 D3 D18 D4 D9 D51 1 -0.18939 0.17625 -0.17240 0.16611 0.16570 RFO step: Lambda0=6.867977181D-03 Lambda=-9.61858343D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.998 Iteration 1 RMS(Cart)= 0.05829094 RMS(Int)= 0.00473353 Iteration 2 RMS(Cart)= 0.00365419 RMS(Int)= 0.00251141 Iteration 3 RMS(Cart)= 0.00001612 RMS(Int)= 0.00251133 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00251133 Iteration 1 RMS(Cart)= 0.00025559 RMS(Int)= 0.00030577 Iteration 2 RMS(Cart)= 0.00013738 RMS(Int)= 0.00034154 Iteration 3 RMS(Cart)= 0.00007406 RMS(Int)= 0.00038548 Iteration 4 RMS(Cart)= 0.00004004 RMS(Int)= 0.00041436 Iteration 5 RMS(Cart)= 0.00002171 RMS(Int)= 0.00043126 Iteration 6 RMS(Cart)= 0.00001181 RMS(Int)= 0.00044079 Iteration 7 RMS(Cart)= 0.00000644 RMS(Int)= 0.00044608 Iteration 8 RMS(Cart)= 0.00000352 RMS(Int)= 0.00044901 Iteration 9 RMS(Cart)= 0.00000193 RMS(Int)= 0.00045062 Iteration 10 RMS(Cart)= 0.00000106 RMS(Int)= 0.00045151 Iteration 11 RMS(Cart)= 0.00000059 RMS(Int)= 0.00045199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03821 -0.00039 0.00000 0.00082 0.00082 2.03902 R2 2.51737 0.00164 0.00000 -0.01120 -0.00952 2.50785 R3 2.78092 0.00499 0.00000 -0.03021 -0.02745 2.75347 R4 7.23144 0.00304 0.00000 -0.09828 -0.10207 7.12937 R5 1.98547 0.00751 0.00000 -0.00377 0.00017 1.98565 R6 2.04987 0.00008 0.00000 0.00198 0.00198 2.05184 R7 4.15740 0.04324 0.00000 0.00000 0.00000 4.15740 R8 3.92930 0.01955 0.00000 -0.04862 -0.04626 3.88304 R9 3.38763 0.02287 0.00000 -0.13093 -0.12648 3.26114 R10 4.29978 0.00440 0.00000 0.03084 0.03337 4.33315 R11 2.03574 -0.00054 0.00000 -0.00536 -0.00536 2.03038 R12 2.02822 0.01065 0.00000 -0.01648 -0.01558 2.01265 R13 4.15739 -0.03444 0.00000 0.00000 0.00000 4.15739 R14 5.47345 -0.02002 0.00000 0.02249 0.02452 5.49796 R15 5.27912 -0.01495 0.00000 0.04554 0.04466 5.32378 R16 2.03798 0.00024 0.00000 -0.00028 -0.00028 2.03769 R17 1.98902 0.00160 0.00000 -0.00241 -0.00153 1.98750 R18 2.53394 -0.01612 0.00000 0.01616 0.01610 2.55004 R19 2.03665 0.00007 0.00000 -0.00077 -0.00077 2.03589 R20 2.80430 0.00227 0.00000 -0.01021 -0.01079 2.79351 R21 2.03149 0.01402 0.00000 -0.00649 -0.00491 2.02657 R22 2.03828 0.00005 0.00000 -0.00258 -0.00258 2.03571 A1 2.03597 -0.00244 0.00000 -0.00568 -0.00918 2.02679 A2 2.00748 0.00399 0.00000 -0.01498 -0.00655 2.00094 A3 2.44570 0.00084 0.00000 -0.11665 -0.11997 2.32573 A4 2.23972 -0.00155 0.00000 0.02055 0.01523 2.25496 A5 1.64225 0.00501 0.00000 0.03921 0.03827 1.68051 A6 2.30093 -0.00934 0.00000 0.03450 0.03006 2.33100 A7 1.99483 0.00517 0.00000 -0.01135 -0.01502 1.97981 A8 1.70487 -0.00195 0.00000 -0.00994 -0.00879 1.69608 A9 1.36599 0.00472 0.00000 0.00950 0.01193 1.37792 A10 1.94084 0.00474 0.00000 -0.01325 -0.00497 1.93587 A11 1.43183 -0.01147 0.00000 -0.07007 -0.07259 1.35924 A12 2.42153 -0.00029 0.00000 0.07787 0.07624 2.49778 A13 2.32876 0.00006 0.00000 0.07057 0.06914 2.39790 A14 2.00053 0.00513 0.00000 -0.01163 -0.01948 1.98105 A15 2.01566 -0.00039 0.00000 0.03271 0.03049 2.04615 A16 2.00976 -0.00597 0.00000 -0.01679 -0.01322 1.99655 A17 1.76596 0.00648 0.00000 -0.03811 -0.04146 1.72450 A18 1.97922 -0.00207 0.00000 0.01289 0.01206 1.99127 A19 1.68844 -0.00193 0.00000 -0.03586 -0.03356 1.65489 A20 1.63693 -0.00355 0.00000 -0.01510 -0.01435 1.62258 A21 1.69856 0.00439 0.00000 0.03481 0.03561 1.73417 A22 1.95588 0.00283 0.00000 0.03178 0.03319 1.98907 A23 1.85161 -0.00592 0.00000 -0.00058 -0.00395 1.84766 A24 1.73925 0.00510 0.00000 -0.02283 -0.02100 1.71826 A25 1.70386 -0.01405 0.00000 -0.03602 -0.04056 1.66330 A26 1.97684 -0.00113 0.00000 -0.00384 -0.00339 1.97345 A27 2.06672 0.00461 0.00000 -0.00341 -0.00375 2.06296 A28 2.17743 0.00089 0.00000 0.00411 0.00458 2.18200 A29 2.05039 0.00116 0.00000 0.03985 0.04083 2.09122 A30 1.60532 -0.00581 0.00000 0.05163 0.04897 1.65429 A31 2.09552 -0.00565 0.00000 -0.00014 0.00003 2.09555 A32 2.13413 0.00444 0.00000 0.00332 0.00500 2.13913 A33 2.03140 0.00148 0.00000 0.00510 0.00240 2.03380 A34 1.72974 0.00684 0.00000 -0.02610 -0.02559 1.70415 A35 1.57991 -0.00106 0.00000 -0.02456 -0.02504 1.55487 A36 2.08384 0.00858 0.00000 -0.04239 -0.04193 2.04191 A37 1.80154 0.00030 0.00000 0.02172 0.02355 1.82509 A38 1.51335 -0.00136 0.00000 -0.00527 -0.00657 1.50678 A39 2.07205 -0.00909 0.00000 0.00306 0.00070 2.07275 A40 1.95763 0.00197 0.00000 0.01350 0.01285 1.97048 A41 1.95758 0.00246 0.00000 0.00628 0.00850 1.96608 A42 0.41229 -0.00379 0.00000 -0.00725 -0.00777 0.40451 D1 2.66504 0.00620 0.00000 -0.02159 -0.01898 2.64606 D2 -0.11874 0.00258 0.00000 -0.05404 -0.05632 -0.17505 D3 -2.79389 -0.00065 0.00000 -0.15424 -0.15516 -2.94905 D4 -2.43263 -0.00017 0.00000 -0.13453 -0.13541 -2.56804 D5 -0.47201 0.00700 0.00000 0.00977 0.01283 -0.45919 D6 3.02740 0.00338 0.00000 -0.02267 -0.02451 3.00288 D7 0.35225 0.00015 0.00000 -0.12288 -0.12336 0.22889 D8 0.71350 0.00063 0.00000 -0.10317 -0.10360 0.60990 D9 -0.01834 0.00130 0.00000 0.12456 0.12892 0.11058 D10 -2.80211 -0.00232 0.00000 0.09212 0.09158 -2.71053 D11 0.80592 -0.00554 0.00000 -0.00809 -0.00727 0.79865 D12 1.16718 -0.00506 0.00000 0.01162 0.01249 1.17966 D13 1.94252 -0.00336 0.00000 0.22639 0.22842 2.17094 D14 -0.41764 0.00724 0.00000 0.18762 0.18840 -0.22924 D15 -2.54110 -0.00224 0.00000 0.17496 0.17589 -2.36521 D16 -1.20356 -0.00416 0.00000 0.19548 0.19700 -1.00656 D17 2.71947 0.00644 0.00000 0.15670 0.15698 2.87645 D18 0.59602 -0.00304 0.00000 0.14404 0.14447 0.74048 D19 -2.59136 -0.00549 0.00000 0.09022 0.08087 -2.51049 D20 -0.11430 0.00055 0.00000 -0.03475 -0.03316 -0.14746 D21 0.53773 -0.00029 0.00000 -0.19878 -0.19896 0.33877 D22 -2.95332 0.00342 0.00000 -0.16715 -0.16410 -3.11741 D23 -0.62065 -0.00030 0.00000 -0.12100 -0.11671 -0.73736 D24 2.69728 0.00575 0.00000 0.03556 0.03737 2.73465 D25 -1.30583 0.00918 0.00000 0.05379 0.05412 -1.25171 D26 0.22644 -0.00145 0.00000 -0.04785 -0.05183 0.17461 D27 2.50651 0.00198 0.00000 -0.02962 -0.03508 2.47143 D28 3.07795 0.00316 0.00000 0.11901 0.11620 -3.08904 D29 -1.08844 0.00166 0.00000 0.17175 0.17009 -0.91835 D30 -1.19360 -0.00193 0.00000 -0.07622 -0.07454 -1.26814 D31 0.77084 0.00040 0.00000 -0.06885 -0.06698 0.70386 D32 0.86092 -0.00135 0.00000 -0.06127 -0.06010 0.80082 D33 2.82536 0.00098 0.00000 -0.05390 -0.05254 2.77282 D34 -2.22988 -0.00514 0.00000 -0.05947 -0.05979 -2.28966 D35 0.67902 -0.00364 0.00000 -0.01593 -0.01698 0.66204 D36 -0.01489 -0.00302 0.00000 -0.01903 -0.02050 -0.03539 D37 2.89401 -0.00151 0.00000 0.02451 0.02231 2.91632 D38 2.72918 0.01019 0.00000 -0.02962 -0.02915 2.70003 D39 -0.64510 0.01170 0.00000 0.01392 0.01365 -0.63145 D40 1.09459 0.00094 0.00000 -0.01045 -0.01255 1.08204 D41 1.17827 0.00271 0.00000 0.00554 0.00220 1.18047 D42 -2.88058 0.00255 0.00000 -0.00369 -0.00583 -2.88641 D43 -0.55154 -0.00116 0.00000 0.02488 0.02355 -0.52799 D44 0.31008 -0.00126 0.00000 0.02801 0.02762 0.33769 D45 0.39375 0.00051 0.00000 0.04400 0.04237 0.43612 D46 2.61809 0.00036 0.00000 0.03477 0.03434 2.65243 D47 -1.33605 -0.00335 0.00000 0.06333 0.06372 -1.27233 D48 -3.05620 -0.00072 0.00000 0.06940 0.06869 -2.98750 D49 -2.97252 0.00105 0.00000 0.08539 0.08345 -2.88907 D50 -0.74818 0.00089 0.00000 0.07616 0.07542 -0.67276 D51 1.58086 -0.00281 0.00000 0.10472 0.10479 1.68565 D52 -0.09958 0.00201 0.00000 -0.09584 -0.09378 -0.19336 D53 -2.45089 -0.00268 0.00000 -0.05944 -0.05777 -2.50866 D54 1.50322 0.00124 0.00000 -0.09111 -0.08895 1.41427 Item Value Threshold Converged? Maximum Force 0.006364 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.317995 0.001800 NO RMS Displacement 0.058771 0.001200 NO Predicted change in Energy= 4.254927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147723 -0.337509 -0.258061 2 1 0 -0.013026 -1.321560 0.154313 3 6 0 1.318062 -0.136166 -0.850472 4 1 0 1.637189 0.495197 -1.627411 5 6 0 -0.981193 0.572672 -0.115973 6 1 0 -0.797736 1.510802 0.374598 7 1 0 -1.892053 0.102061 0.172445 8 1 0 2.027882 -0.941860 -0.689378 9 1 0 2.100291 2.553411 -1.140621 10 6 0 1.151745 2.048221 -1.052447 11 1 0 0.944641 1.728503 -0.072121 12 6 0 0.224756 2.260606 -2.009802 13 1 0 0.428875 2.945000 -2.816407 14 6 0 -0.985754 1.422969 -2.145002 15 1 0 -1.868968 1.857449 -2.570721 16 1 0 -0.775161 0.442262 -2.537854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079004 0.000000 3 C 1.327096 2.046105 0.000000 4 H 2.187927 3.032879 1.050759 0.000000 5 C 1.457076 2.144415 2.515654 3.024297 0.000000 6 H 2.170347 2.947299 2.947864 3.311850 1.074432 7 H 2.130550 2.357491 3.377566 3.981154 1.065047 8 H 2.021453 2.240824 1.085789 1.760022 3.417182 9 H 3.598451 4.599822 2.816006 2.165103 3.803784 10 C 2.707548 3.764091 2.200000 1.725723 2.757473 11 H 2.222174 3.204884 2.054815 2.102283 2.246487 12 C 3.134443 4.191879 2.878173 2.293002 2.808919 13 H 4.171217 5.217661 3.761534 2.979140 3.861163 14 C 2.818617 3.710187 3.068270 2.829928 2.199997 15 H 3.772702 4.580003 4.134117 3.877977 2.909396 16 H 2.580158 3.307519 2.750168 2.578981 2.434126 6 7 8 9 10 6 H 0.000000 7 H 1.795257 0.000000 8 H 3.889951 4.147095 0.000000 9 H 3.432416 4.865395 3.525022 0.000000 10 C 2.475026 3.814788 3.136880 1.078300 0.000000 11 H 1.811858 3.279018 2.947076 1.776990 1.051737 12 C 2.700567 3.728593 3.905198 2.087783 1.349424 13 H 3.707292 4.733101 4.710495 2.399006 2.106730 14 C 2.528132 2.817222 4.097958 3.436619 2.480629 15 H 3.153191 3.256821 5.153739 4.276046 3.386187 16 H 3.102365 2.951086 3.631765 3.831114 2.915220 11 12 13 14 15 11 H 0.000000 12 C 2.134473 0.000000 13 H 3.045815 1.077345 0.000000 14 C 2.848967 1.478260 2.183698 0.000000 15 H 3.765106 2.204733 2.554058 1.072416 0.000000 16 H 3.269859 2.141273 2.791235 1.077250 1.788923 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 -1.527157 0.136587 -0.085965 2 1 0 -2.550936 0.393521 -0.309818 3 6 0 -1.118225 -1.054038 -0.505929 4 1 0 -0.182970 -1.439650 -0.789999 5 6 0 -0.777011 1.176692 0.605795 6 1 0 -0.314595 0.911572 1.538688 7 1 0 -1.250184 2.130844 0.610789 8 1 0 -1.924150 -1.683323 -0.871202 9 1 0 1.167454 -2.088248 0.773122 10 6 0 0.785154 -1.095578 0.596534 11 1 0 -0.024102 -0.848436 1.221175 12 6 0 1.588099 -0.203374 -0.020066 13 1 0 2.593090 -0.479797 -0.292561 14 6 0 1.086915 1.078764 -0.558756 15 1 0 1.759004 1.912517 -0.615589 16 1 0 0.500742 0.956683 -1.454281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8570497 3.3660683 2.4639826 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 228.9077615681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.498829503 A.U. after 14 cycles Convg = 0.4007D-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 -0.007265166 -0.005181810 0.004931883 2 1 0.004386620 0.003187627 0.007047127 3 6 0.023547672 -0.095141115 -0.001602368 4 1 0.000053938 -0.007288692 -0.000001699 5 6 -0.004405726 0.030775195 -0.073707687 6 1 -0.002774619 -0.001850697 0.003303429 7 1 -0.009201930 -0.000434296 -0.000625529 8 1 0.000957962 0.000074893 -0.001507220 9 1 0.000337222 0.000326719 -0.000483415 10 6 -0.018636525 0.105821027 -0.016046722 11 1 0.001495214 0.000364013 0.000037942 12 6 0.006577230 -0.004104413 0.009286497 13 1 0.003562846 -0.001931258 -0.000722212 14 6 0.007376023 -0.029683809 0.068879010 15 1 -0.004816312 0.003682573 0.004291490 16 1 -0.001194447 0.001384042 -0.003080528 ------------------------------------------------------------------- Cartesian Forces: Max 0.105821027 RMS 0.026642602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044867661 RMS 0.008170547 Search for a saddle point. Step number 46 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 37 38 42 43 45 46 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00157 -0.00002 0.00456 0.01026 0.01346 Eigenvalues --- 0.01706 0.01899 0.01932 0.02087 0.02621 Eigenvalues --- 0.02677 0.02736 0.03403 0.03500 0.03985 Eigenvalues --- 0.04878 0.05372 0.06608 0.07146 0.07546 Eigenvalues --- 0.08305 0.09044 0.09172 0.09977 0.11704 Eigenvalues --- 0.12426 0.19854 0.25506 0.28010 0.32251 Eigenvalues --- 0.34302 0.37971 0.38997 0.39479 0.40004 Eigenvalues --- 0.40264 0.40372 0.40459 0.47547 0.54064 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D9 D1 D5 R9 1 0.34820 -0.30211 -0.28464 -0.25050 0.21463 D29 D22 D20 D19 D28 1 -0.20391 0.19943 0.19494 0.17177 -0.16724 RFO step: Lambda0=1.447173984D-04 Lambda=-1.01288964D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05444483 RMS(Int)= 0.00649808 Iteration 2 RMS(Cart)= 0.00467819 RMS(Int)= 0.00179027 Iteration 3 RMS(Cart)= 0.00004168 RMS(Int)= 0.00178951 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00178951 Iteration 1 RMS(Cart)= 0.00011088 RMS(Int)= 0.00016239 Iteration 2 RMS(Cart)= 0.00006221 RMS(Int)= 0.00018128 Iteration 3 RMS(Cart)= 0.00003491 RMS(Int)= 0.00020540 Iteration 4 RMS(Cart)= 0.00001959 RMS(Int)= 0.00022182 Iteration 5 RMS(Cart)= 0.00001099 RMS(Int)= 0.00023173 Iteration 6 RMS(Cart)= 0.00000617 RMS(Int)= 0.00023748 Iteration 7 RMS(Cart)= 0.00000346 RMS(Int)= 0.00024076 Iteration 8 RMS(Cart)= 0.00000194 RMS(Int)= 0.00024261 Iteration 9 RMS(Cart)= 0.00000109 RMS(Int)= 0.00024366 Iteration 10 RMS(Cart)= 0.00000061 RMS(Int)= 0.00024425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03902 -0.00087 0.00000 -0.00371 -0.00371 2.03531 R2 2.50785 0.01211 0.00000 0.03702 0.03789 2.54573 R3 2.75347 0.00856 0.00000 0.05745 0.05924 2.81271 R4 7.12937 0.00471 0.00000 0.06380 0.06132 7.19070 R5 1.98565 0.00752 0.00000 -0.03098 -0.02990 1.95574 R6 2.05184 0.00035 0.00000 -0.00046 -0.00046 2.05139 R7 4.15740 0.04487 0.00000 0.00000 0.00000 4.15740 R8 3.88304 0.02104 0.00000 -0.00797 -0.00809 3.87495 R9 3.26114 0.02388 0.00000 -0.03056 -0.02778 3.23337 R10 4.33315 0.00395 0.00000 0.02057 0.01952 4.35266 R11 2.03038 -0.00058 0.00000 0.00345 0.00345 2.03384 R12 2.01265 0.01472 0.00000 0.01923 0.02051 2.03316 R13 4.15739 -0.03253 0.00000 0.00000 0.00000 4.15739 R14 5.49796 -0.01980 0.00000 -0.03867 -0.03781 5.46015 R15 5.32378 -0.01247 0.00000 -0.08939 -0.09089 5.23289 R16 2.03769 0.00049 0.00000 0.00231 0.00231 2.04000 R17 1.98750 0.00210 0.00000 -0.00457 -0.00427 1.98323 R18 2.55004 -0.02062 0.00000 -0.05920 -0.05914 2.49090 R19 2.03589 -0.00001 0.00000 0.00147 0.00147 2.03735 R20 2.79351 0.00501 0.00000 0.00772 0.00784 2.80134 R21 2.02657 0.01442 0.00000 0.01757 0.01873 2.04530 R22 2.03571 -0.00037 0.00000 0.00464 0.00464 2.04035 A1 2.02679 -0.00265 0.00000 -0.00009 -0.00702 2.01977 A2 2.00094 0.00274 0.00000 -0.02853 -0.02066 1.98027 A3 2.32573 0.00233 0.00000 0.11763 0.11368 2.43941 A4 2.25496 -0.00013 0.00000 0.03090 0.02749 2.28244 A5 1.68051 0.00488 0.00000 -0.00187 -0.00182 1.67870 A6 2.33100 -0.01065 0.00000 0.02808 0.02585 2.35685 A7 1.97981 0.00627 0.00000 -0.00313 -0.00335 1.97647 A8 1.69608 -0.00325 0.00000 -0.01313 -0.01243 1.68365 A9 1.37792 0.00437 0.00000 -0.01825 -0.01719 1.36074 A10 1.93587 0.00460 0.00000 -0.00792 -0.00756 1.92831 A11 1.35924 -0.01214 0.00000 -0.02503 -0.02453 1.33471 A12 2.49778 -0.00013 0.00000 0.01698 0.01695 2.51472 A13 2.39790 0.00044 0.00000 0.01814 0.01792 2.41582 A14 1.98105 0.00515 0.00000 -0.00602 -0.00704 1.97401 A15 2.04615 -0.00091 0.00000 -0.02261 -0.02331 2.02284 A16 1.99655 -0.00308 0.00000 0.06413 0.06630 2.06285 A17 1.72450 0.00521 0.00000 0.01078 0.00820 1.73270 A18 1.99127 -0.00255 0.00000 -0.04570 -0.04598 1.94530 A19 1.65489 -0.00148 0.00000 0.06282 0.06464 1.71953 A20 1.62258 -0.00303 0.00000 0.04218 0.04217 1.66475 A21 1.73417 0.00263 0.00000 -0.08086 -0.07957 1.65460 A22 1.98907 0.00209 0.00000 0.01456 0.01484 2.00391 A23 1.84766 -0.00520 0.00000 0.01580 0.01515 1.86281 A24 1.71826 0.00469 0.00000 0.00674 0.00718 1.72544 A25 1.66330 -0.01501 0.00000 -0.02121 -0.02172 1.64158 A26 1.97345 -0.00145 0.00000 -0.01609 -0.01641 1.95704 A27 2.06296 0.00450 0.00000 -0.00105 -0.00107 2.06190 A28 2.18200 0.00139 0.00000 0.00502 0.00490 2.18691 A29 2.09122 0.00001 0.00000 -0.03608 -0.03525 2.05597 A30 1.65429 -0.00418 0.00000 0.03942 0.03822 1.69251 A31 2.09555 -0.00721 0.00000 -0.00563 -0.00596 2.08959 A32 2.13913 0.00617 0.00000 0.01102 0.01079 2.14993 A33 2.03380 0.00122 0.00000 -0.00871 -0.00830 2.02550 A34 1.70415 0.00752 0.00000 0.02986 0.03013 1.73428 A35 1.55487 -0.00022 0.00000 0.05137 0.05168 1.60655 A36 2.04191 0.00977 0.00000 0.05470 0.05464 2.09655 A37 1.82509 -0.00188 0.00000 -0.05649 -0.05494 1.77015 A38 1.50678 -0.00031 0.00000 0.04020 0.03958 1.54636 A39 2.07275 -0.00830 0.00000 0.02454 0.02197 2.09472 A40 1.97048 0.00133 0.00000 -0.03453 -0.03445 1.93603 A41 1.96608 0.00241 0.00000 -0.02483 -0.02318 1.94290 A42 0.40451 -0.00360 0.00000 0.01059 0.00992 0.41443 D1 2.64606 0.00582 0.00000 0.23121 0.23110 2.87716 D2 -0.17505 0.00338 0.00000 0.16101 0.16018 -0.01488 D3 -2.94905 -0.00065 0.00000 0.15462 0.15307 -2.79598 D4 -2.56804 -0.00009 0.00000 0.14932 0.14814 -2.41990 D5 -0.45919 0.00704 0.00000 0.14992 0.15138 -0.30781 D6 3.00288 0.00461 0.00000 0.07972 0.08045 3.08334 D7 0.22889 0.00057 0.00000 0.07333 0.07335 0.30224 D8 0.60990 0.00113 0.00000 0.06803 0.06841 0.67831 D9 0.11058 -0.00012 0.00000 0.06468 0.06542 0.17600 D10 -2.71053 -0.00255 0.00000 -0.00553 -0.00550 -2.71603 D11 0.79865 -0.00658 0.00000 -0.01192 -0.01260 0.78605 D12 1.17966 -0.00602 0.00000 -0.01722 -0.01754 1.16212 D13 2.17094 -0.00420 0.00000 -0.26566 -0.26355 1.90739 D14 -0.22924 0.00505 0.00000 -0.24212 -0.24038 -0.46962 D15 -2.36521 -0.00326 0.00000 -0.19299 -0.19101 -2.55622 D16 -1.00656 -0.00550 0.00000 -0.18490 -0.18505 -1.19160 D17 2.87645 0.00375 0.00000 -0.16136 -0.16188 2.71457 D18 0.74048 -0.00456 0.00000 -0.11223 -0.11251 0.62798 D19 -2.51049 -0.00459 0.00000 -0.10657 -0.11796 -2.62845 D20 -0.14746 0.00041 0.00000 0.02122 0.02376 -0.12370 D21 0.33877 0.00094 0.00000 -0.09793 -0.09824 0.24053 D22 -3.11741 0.00363 0.00000 -0.02856 -0.02833 3.13745 D23 -0.73736 0.00052 0.00000 -0.01801 -0.01724 -0.75460 D24 2.73465 0.00700 0.00000 -0.04173 -0.04122 2.69344 D25 -1.25171 0.01026 0.00000 -0.01848 -0.01737 -1.26909 D26 0.17461 -0.00179 0.00000 -0.03688 -0.03740 0.13721 D27 2.47143 0.00147 0.00000 -0.01363 -0.01356 2.45787 D28 -3.08904 0.00319 0.00000 0.06133 0.06205 -3.02699 D29 -0.91835 0.00159 0.00000 0.06224 0.06221 -0.85615 D30 -1.26814 -0.00009 0.00000 0.09177 0.09034 -1.17780 D31 0.70386 0.00152 0.00000 0.06523 0.06613 0.76999 D32 0.80082 -0.00041 0.00000 0.08443 0.08375 0.88456 D33 2.77282 0.00120 0.00000 0.05789 0.05954 2.83235 D34 -2.28966 -0.00402 0.00000 0.05220 0.05142 -2.23825 D35 0.66204 -0.00276 0.00000 0.03006 0.02943 0.69147 D36 -0.03539 -0.00229 0.00000 0.08619 0.08577 0.05039 D37 2.91632 -0.00103 0.00000 0.06405 0.06379 2.98010 D38 2.70003 0.01080 0.00000 0.04611 0.04580 2.74583 D39 -0.63145 0.01206 0.00000 0.02397 0.02381 -0.60764 D40 1.08204 0.00243 0.00000 -0.02524 -0.02617 1.05587 D41 1.18047 0.00449 0.00000 -0.03236 -0.03381 1.14666 D42 -2.88641 0.00330 0.00000 -0.03560 -0.03623 -2.92264 D43 -0.52799 -0.00075 0.00000 -0.08910 -0.08897 -0.61697 D44 0.33769 -0.00017 0.00000 -0.02502 -0.02577 0.31192 D45 0.43612 0.00189 0.00000 -0.03213 -0.03342 0.40270 D46 2.65243 0.00071 0.00000 -0.03538 -0.03584 2.61660 D47 -1.27233 -0.00334 0.00000 -0.08888 -0.08858 -1.36092 D48 -2.98750 0.00016 0.00000 -0.04621 -0.04688 -3.03438 D49 -2.88907 0.00222 0.00000 -0.05332 -0.05452 -2.94360 D50 -0.67276 0.00104 0.00000 -0.05657 -0.05694 -0.72970 D51 1.68565 -0.00301 0.00000 -0.11007 -0.10969 1.57597 D52 -0.19336 0.00193 0.00000 0.07451 0.07543 -0.11793 D53 -2.50866 -0.00303 0.00000 0.03098 0.03319 -2.47547 D54 1.41427 0.00144 0.00000 0.08848 0.09072 1.50499 Item Value Threshold Converged? Maximum Force 0.016298 0.000450 NO RMS Force 0.002733 0.000300 NO Maximum Displacement 0.293258 0.001800 NO RMS Displacement 0.057031 0.001200 NO Predicted change in Energy=-7.930127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168114 -0.334893 -0.239676 2 1 0 0.076408 -1.256857 0.309498 3 6 0 1.340981 -0.147045 -0.875202 4 1 0 1.678555 0.492722 -1.615359 5 6 0 -1.026070 0.545819 -0.122715 6 1 0 -0.894660 1.441123 0.459947 7 1 0 -1.979424 0.086406 0.071233 8 1 0 2.043518 -0.961304 -0.727429 9 1 0 2.101147 2.561665 -1.164957 10 6 0 1.161855 2.035513 -1.085811 11 1 0 0.968853 1.716474 -0.104806 12 6 0 0.247307 2.253808 -2.009609 13 1 0 0.469715 2.906654 -2.838265 14 6 0 -0.994972 1.453431 -2.126528 15 1 0 -1.896302 1.906761 -2.518353 16 1 0 -0.797751 0.501782 -2.596885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077042 0.000000 3 C 1.347144 2.057752 0.000000 4 H 2.204287 3.054992 1.034935 0.000000 5 C 1.488425 2.156827 2.578609 3.089628 0.000000 6 H 2.184765 2.871359 3.050081 3.439157 1.076259 7 H 2.210447 2.467300 3.460539 4.048518 1.075900 8 H 2.036525 2.243233 1.085548 1.742357 3.472675 9 H 3.603167 4.566694 2.828236 2.159160 3.863857 10 C 2.705973 3.736948 2.200000 1.711025 2.816692 11 H 2.206237 3.131900 2.050534 2.069545 2.313108 12 C 3.136927 4.210966 2.871776 2.303331 2.845889 13 H 4.165484 5.234303 3.733336 2.963759 3.896810 14 C 2.847996 3.798386 3.095806 2.886521 2.199998 15 H 3.805153 4.679402 4.171098 3.948988 2.889386 16 H 2.681297 3.507710 2.821231 2.663751 2.485072 6 7 8 9 10 6 H 0.000000 7 H 1.778502 0.000000 8 H 3.976734 4.233158 0.000000 9 H 3.587588 4.930125 3.550502 0.000000 10 C 2.640439 3.873680 3.144310 1.079523 0.000000 11 H 1.966582 3.373492 2.951789 1.766454 1.049479 12 C 2.839587 3.739768 3.899655 2.060324 1.318125 13 H 3.858433 4.734687 4.679059 2.362318 2.075823 14 C 2.588449 2.769126 4.125633 3.426186 2.464510 15 H 3.176536 3.166474 5.191858 4.270852 3.379508 16 H 3.199371 2.947497 3.702472 3.833685 2.911311 11 12 13 14 15 11 H 0.000000 12 C 2.106569 0.000000 13 H 3.022824 1.078120 0.000000 14 C 2.830752 1.482406 2.182598 0.000000 15 H 3.751071 2.230318 2.588467 1.082327 0.000000 16 H 3.287373 2.122883 2.729129 1.079707 1.785202 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 -1.536408 0.114736 -0.079888 2 1 0 -2.594255 0.295041 -0.171920 3 6 0 -1.109679 -1.090718 -0.503655 4 1 0 -0.188450 -1.501537 -0.735288 5 6 0 -0.795481 1.242554 0.548175 6 1 0 -0.423054 1.064772 1.542170 7 1 0 -1.201813 2.234083 0.451612 8 1 0 -1.911215 -1.724229 -0.870559 9 1 0 1.185472 -2.062607 0.832994 10 6 0 0.791082 -1.084128 0.604075 11 1 0 -0.023457 -0.833017 1.216346 12 6 0 1.581470 -0.221917 -0.003654 13 1 0 2.574344 -0.522089 -0.297662 14 6 0 1.104779 1.072217 -0.547265 15 1 0 1.773454 1.922384 -0.586266 16 1 0 0.594393 0.930732 -1.488145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7527804 3.3664734 2.4126893 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 227.6796845976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.502578889 A.U. after 14 cycles Convg = 0.2879D-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 0.007823500 -0.000771806 -0.002401386 2 1 0.002209689 -0.001192360 0.000003634 3 6 -0.007336954 -0.108989780 0.025112240 4 1 0.000972550 -0.001200975 -0.012412399 5 6 0.003414085 0.038590462 -0.081792798 6 1 0.000785892 0.000689135 0.000817680 7 1 0.003139357 -0.005545556 -0.001693403 8 1 0.000467566 0.000515991 0.002439116 9 1 0.001886600 -0.002881916 -0.002159313 10 6 -0.002539757 0.113521386 0.008661936 11 1 -0.000914871 -0.000534430 0.001762725 12 6 -0.012093399 0.003442413 -0.014430779 13 1 0.002244383 -0.001898297 -0.001294037 14 6 0.000112275 -0.036679816 0.070457286 15 1 0.002331276 0.002887687 0.008130473 16 1 -0.002502192 0.000047861 -0.001200975 ------------------------------------------------------------------- Cartesian Forces: Max 0.113521386 RMS 0.029154549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049132548 RMS 0.008895037 Search for a saddle point. Step number 47 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 46 47 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00716 0.00126 0.00647 0.01314 0.01392 Eigenvalues --- 0.01748 0.01914 0.02055 0.02129 0.02649 Eigenvalues --- 0.02707 0.02771 0.03418 0.03511 0.03954 Eigenvalues --- 0.04837 0.05381 0.06628 0.07109 0.07528 Eigenvalues --- 0.08458 0.09055 0.09119 0.10127 0.11910 Eigenvalues --- 0.12450 0.20247 0.25964 0.27971 0.32682 Eigenvalues --- 0.34318 0.38070 0.39002 0.39506 0.40016 Eigenvalues --- 0.40256 0.40379 0.40456 0.47946 0.54264 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D13 D49 D50 D51 D52 1 0.23167 0.22909 0.21584 0.21479 -0.20578 D45 D16 D46 D47 D20 1 0.19994 0.19243 0.18669 0.18564 -0.18125 RFO step: Lambda0=6.923847279D-03 Lambda=-4.06417885D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06404967 RMS(Int)= 0.00363033 Iteration 2 RMS(Cart)= 0.00304146 RMS(Int)= 0.00173323 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00173322 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00173322 Iteration 1 RMS(Cart)= 0.00005580 RMS(Int)= 0.00006281 Iteration 2 RMS(Cart)= 0.00002901 RMS(Int)= 0.00007022 Iteration 3 RMS(Cart)= 0.00001508 RMS(Int)= 0.00007888 Iteration 4 RMS(Cart)= 0.00000784 RMS(Int)= 0.00008429 Iteration 5 RMS(Cart)= 0.00000408 RMS(Int)= 0.00008730 Iteration 6 RMS(Cart)= 0.00000212 RMS(Int)= 0.00008891 Iteration 7 RMS(Cart)= 0.00000110 RMS(Int)= 0.00008976 Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00009021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03531 0.00083 0.00000 -0.00076 -0.00076 2.03456 R2 2.54573 -0.01975 0.00000 0.00537 0.00732 2.55305 R3 2.81271 -0.00149 0.00000 -0.02626 -0.02310 2.78962 R4 7.19070 0.00401 0.00000 -0.11620 -0.11962 7.07108 R5 1.95574 0.02421 0.00000 0.00982 0.01167 1.96741 R6 2.05139 0.00025 0.00000 0.00032 0.00032 2.05171 R7 4.15740 0.04913 0.00000 0.00000 0.00000 4.15740 R8 3.87495 0.02145 0.00000 -0.04889 -0.04845 3.82650 R9 3.23337 0.02342 0.00000 0.05435 0.05635 3.28972 R10 4.35266 0.00598 0.00000 0.00579 0.00454 4.35720 R11 2.03384 0.00111 0.00000 -0.00398 -0.00398 2.02985 R12 2.03316 0.01055 0.00000 0.00771 0.00953 2.04268 R13 4.15739 -0.03652 0.00000 0.00000 -0.00001 4.15739 R14 5.46015 -0.02120 0.00000 0.02974 0.03222 5.49237 R15 5.23289 -0.01772 0.00000 0.07010 0.06961 5.30250 R16 2.04000 0.00040 0.00000 0.00075 0.00075 2.04075 R17 1.98323 0.00364 0.00000 0.00180 0.00180 1.98503 R18 2.49090 0.00389 0.00000 0.03385 0.03385 2.52475 R19 2.03735 0.00031 0.00000 -0.00060 -0.00060 2.03676 R20 2.80134 0.00090 0.00000 -0.02167 -0.02244 2.77890 R21 2.04530 0.00833 0.00000 -0.01243 -0.01106 2.03424 R22 2.04035 0.00002 0.00000 -0.00516 -0.00516 2.03519 A1 2.01977 -0.00371 0.00000 -0.00973 -0.01416 2.00561 A2 1.98027 0.00649 0.00000 0.01997 0.02520 2.00547 A3 2.43941 -0.00050 0.00000 -0.05129 -0.05613 2.38328 A4 2.28244 -0.00273 0.00000 -0.00842 -0.01041 2.27203 A5 1.67870 0.00655 0.00000 -0.02227 -0.02489 1.65381 A6 2.35685 -0.01217 0.00000 -0.00536 -0.00686 2.34999 A7 1.97647 0.00449 0.00000 0.00979 0.00971 1.98617 A8 1.68365 -0.00136 0.00000 0.00177 0.00163 1.68527 A9 1.36074 0.00396 0.00000 0.01155 0.01226 1.37300 A10 1.92831 0.00757 0.00000 -0.01167 -0.01086 1.91745 A11 1.33471 -0.01148 0.00000 0.03305 0.03363 1.36834 A12 2.51472 -0.00222 0.00000 -0.02200 -0.02186 2.49287 A13 2.41582 -0.00042 0.00000 -0.03637 -0.03683 2.37898 A14 1.97401 0.00712 0.00000 -0.01988 -0.02119 1.95281 A15 2.02284 0.00048 0.00000 0.00946 0.00656 2.02939 A16 2.06285 -0.01374 0.00000 0.00420 0.00788 2.07073 A17 1.73270 0.01148 0.00000 -0.04304 -0.04431 1.68838 A18 1.94530 0.00232 0.00000 0.02028 0.01933 1.96463 A19 1.71953 -0.00222 0.00000 -0.04862 -0.04874 1.67079 A20 1.66475 -0.00371 0.00000 -0.00322 -0.00459 1.66016 A21 1.65460 0.00592 0.00000 0.03021 0.03206 1.68666 A22 2.00391 0.00218 0.00000 0.07448 0.07502 2.07893 A23 1.86281 -0.00794 0.00000 -0.02167 -0.02253 1.84029 A24 1.72544 0.00512 0.00000 0.08072 0.08077 1.80621 A25 1.64158 -0.01140 0.00000 -0.01573 -0.01543 1.62616 A26 1.95704 0.00133 0.00000 0.00024 0.00051 1.95755 A27 2.06190 0.00605 0.00000 -0.01703 -0.01714 2.04476 A28 2.18691 -0.00079 0.00000 0.00726 0.00708 2.19399 A29 2.05597 0.00288 0.00000 0.08074 0.08268 2.13864 A30 1.69251 -0.00971 0.00000 -0.07074 -0.07283 1.61969 A31 2.08959 -0.00213 0.00000 -0.00589 -0.00616 2.08343 A32 2.14993 -0.00058 0.00000 0.00572 0.00272 2.15264 A33 2.02550 0.00285 0.00000 0.00362 0.00661 2.03211 A34 1.73428 0.00472 0.00000 -0.02541 -0.02817 1.70610 A35 1.60655 -0.00201 0.00000 -0.03991 -0.03936 1.56720 A36 2.09655 0.00705 0.00000 -0.04539 -0.05030 2.04625 A37 1.77015 0.00444 0.00000 0.01562 0.01922 1.78937 A38 1.54636 -0.00400 0.00000 0.00257 0.00274 1.54910 A39 2.09472 -0.01185 0.00000 0.00028 0.00088 2.09560 A40 1.93603 0.00491 0.00000 0.01884 0.01842 1.95445 A41 1.94290 0.00215 0.00000 0.00785 0.00789 1.95079 A42 0.41443 -0.00416 0.00000 -0.00448 -0.00158 0.41286 D1 2.87716 0.00248 0.00000 -0.13100 -0.13216 2.74500 D2 -0.01488 0.00145 0.00000 -0.08862 -0.08916 -0.10404 D3 -2.79598 0.00100 0.00000 -0.06554 -0.06615 -2.86213 D4 -2.41990 -0.00039 0.00000 -0.05483 -0.05521 -2.47512 D5 -0.30781 0.00428 0.00000 -0.07436 -0.07531 -0.38312 D6 3.08334 0.00325 0.00000 -0.03199 -0.03231 3.05103 D7 0.30224 0.00280 0.00000 -0.00890 -0.00930 0.29294 D8 0.67831 0.00141 0.00000 0.00181 0.00164 0.67995 D9 0.17600 -0.00085 0.00000 -0.00153 -0.00259 0.17341 D10 -2.71603 -0.00188 0.00000 0.04085 0.04041 -2.67562 D11 0.78605 -0.00234 0.00000 0.06393 0.06342 0.84947 D12 1.16212 -0.00372 0.00000 0.07464 0.07436 1.23648 D13 1.90739 -0.00268 0.00000 0.18026 0.18057 2.08796 D14 -0.46962 0.01009 0.00000 0.12848 0.12762 -0.34200 D15 -2.55622 0.00114 0.00000 0.10379 0.10306 -2.45316 D16 -1.19160 -0.00425 0.00000 0.12521 0.12450 -1.06710 D17 2.71457 0.00852 0.00000 0.07343 0.07155 2.78612 D18 0.62798 -0.00043 0.00000 0.04874 0.04699 0.67496 D19 -2.62845 -0.00463 0.00000 -0.00205 -0.00787 -2.63632 D20 -0.12370 -0.00029 0.00000 -0.16386 -0.16292 -0.28663 D21 0.24053 0.00223 0.00000 0.07548 0.07522 0.31575 D22 3.13745 0.00302 0.00000 0.03610 0.03551 -3.11023 D23 -0.75460 -0.00040 0.00000 0.00625 0.00557 -0.74902 D24 2.69344 0.00322 0.00000 -0.00060 -0.00069 2.69274 D25 -1.26909 0.00620 0.00000 0.01870 0.01898 -1.25010 D26 0.13721 -0.00089 0.00000 0.01708 0.01637 0.15358 D27 2.45787 0.00209 0.00000 0.03638 0.03605 2.49392 D28 -3.02699 0.00248 0.00000 -0.09850 -0.09629 -3.12328 D29 -0.85615 0.00046 0.00000 -0.10403 -0.10215 -0.95830 D30 -1.17780 -0.00685 0.00000 -0.11532 -0.11542 -1.29322 D31 0.76999 -0.00174 0.00000 -0.10641 -0.10556 0.66443 D32 0.88456 -0.00398 0.00000 -0.12942 -0.12915 0.75542 D33 2.83235 0.00112 0.00000 -0.12051 -0.11929 2.71307 D34 -2.23825 -0.00689 0.00000 -0.12859 -0.12856 -2.36681 D35 0.69147 -0.00574 0.00000 -0.10832 -0.10870 0.58277 D36 0.05039 -0.00626 0.00000 -0.05813 -0.05834 -0.00796 D37 2.98010 -0.00511 0.00000 -0.03786 -0.03848 2.94163 D38 2.74583 0.01223 0.00000 -0.08467 -0.08402 2.66181 D39 -0.60764 0.01338 0.00000 -0.06439 -0.06415 -0.67179 D40 1.05587 -0.00092 0.00000 0.09546 0.09344 1.14931 D41 1.14666 0.00014 0.00000 0.13826 0.13412 1.28078 D42 -2.92264 0.00182 0.00000 0.11163 0.10963 -2.81300 D43 -0.61697 -0.00163 0.00000 0.14530 0.14442 -0.47254 D44 0.31192 -0.00324 0.00000 0.12857 0.12935 0.44127 D45 0.40270 -0.00218 0.00000 0.17137 0.17003 0.57274 D46 2.61660 -0.00050 0.00000 0.14474 0.14554 2.76214 D47 -1.36092 -0.00394 0.00000 0.17841 0.18033 -1.18058 D48 -3.03438 -0.00267 0.00000 0.14707 0.14726 -2.88712 D49 -2.94360 -0.00161 0.00000 0.18987 0.18794 -2.75565 D50 -0.72970 0.00007 0.00000 0.16324 0.16345 -0.56625 D51 1.57597 -0.00338 0.00000 0.19691 0.19824 1.77421 D52 -0.11793 0.00283 0.00000 -0.15705 -0.15693 -0.27485 D53 -2.47547 -0.00161 0.00000 -0.10773 -0.10496 -2.58043 D54 1.50499 0.00070 0.00000 -0.14621 -0.14421 1.36078 Item Value Threshold Converged? Maximum Force 0.014943 0.000450 NO RMS Force 0.002630 0.000300 NO Maximum Displacement 0.228677 0.001800 NO RMS Displacement 0.064512 0.001200 NO Predicted change in Energy= 2.704654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135622 -0.328673 -0.246859 2 1 0 0.019721 -1.287362 0.229206 3 6 0 1.308539 -0.152593 -0.893781 4 1 0 1.632944 0.467353 -1.664713 5 6 0 -1.018295 0.580624 -0.102553 6 1 0 -0.828897 1.514177 0.393845 7 1 0 -1.979829 0.160452 0.156949 8 1 0 2.011985 -0.967923 -0.755272 9 1 0 2.082884 2.613738 -1.150581 10 6 0 1.174067 2.036487 -1.066563 11 1 0 1.018088 1.683003 -0.089767 12 6 0 0.221154 2.263726 -1.975033 13 1 0 0.385884 3.005100 -2.739814 14 6 0 -0.957507 1.400611 -2.143116 15 1 0 -1.845198 1.785750 -2.614778 16 1 0 -0.693889 0.427590 -2.522084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076640 0.000000 3 C 1.351018 2.051793 0.000000 4 H 2.210417 3.044412 1.041109 0.000000 5 C 1.476201 2.162617 2.564723 3.079325 0.000000 6 H 2.176441 2.931874 3.000789 3.375524 1.074153 7 H 2.208491 2.469734 3.466323 4.057680 1.080940 8 H 2.046427 2.245073 1.085719 1.740911 3.465060 9 H 3.642297 4.623747 2.884119 2.252498 3.853470 10 C 2.710031 3.749601 2.200002 1.740843 2.802732 11 H 2.202332 3.149849 2.024898 2.082380 2.315655 12 C 3.116799 4.184432 2.861836 2.305733 2.806287 13 H 4.170312 5.232054 3.772288 3.025089 3.847720 14 C 2.789470 3.715923 3.017987 2.794687 2.199994 15 H 3.741854 4.583687 4.082286 3.839045 2.906436 16 H 2.537060 3.319623 2.645317 2.480085 2.445974 6 7 8 9 10 6 H 0.000000 7 H 1.792578 0.000000 8 H 3.943590 4.247347 0.000000 9 H 3.474587 4.922792 3.604108 0.000000 10 C 2.533272 3.868275 3.134564 1.079919 0.000000 11 H 1.916699 3.371429 2.908288 1.767876 1.050434 12 C 2.697408 3.716642 3.890816 2.065979 1.336038 13 H 3.676732 4.698921 4.729432 2.357676 2.087873 14 C 2.542755 2.805964 4.044001 3.420640 2.471216 15 H 3.187229 3.215927 5.091006 4.273086 3.402322 16 H 3.114729 2.983659 3.520062 3.790875 2.862927 11 12 13 14 15 11 H 0.000000 12 C 2.127573 0.000000 13 H 3.028262 1.077805 0.000000 14 C 2.863382 1.470530 2.176036 0.000000 15 H 3.818984 2.215298 2.545618 1.076472 0.000000 16 H 3.228481 2.123196 2.803011 1.076978 1.782891 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 -1.527272 0.090457 -0.062542 2 1 0 -2.578822 0.260147 -0.219395 3 6 0 -1.068121 -1.095817 -0.517716 4 1 0 -0.134445 -1.458856 -0.801193 5 6 0 -0.811423 1.197005 0.602499 6 1 0 -0.341594 0.964029 1.539935 7 1 0 -1.258098 2.181315 0.595706 8 1 0 -1.847857 -1.754820 -0.887190 9 1 0 1.304726 -2.014650 0.840034 10 6 0 0.827706 -1.076439 0.598292 11 1 0 -0.014117 -0.893525 1.199364 12 6 0 1.579886 -0.144839 0.005550 13 1 0 2.616947 -0.354655 -0.199740 14 6 0 1.026487 1.075359 -0.600523 15 1 0 1.654211 1.937609 -0.746400 16 1 0 0.435473 0.859053 -1.474477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7784522 3.3855548 2.4752367 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 228.5353440757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.498266329 A.U. after 14 cycles Convg = 0.4457D-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 0.008004857 -0.004073379 -0.003004673 2 1 0.001821042 0.000773203 0.004131569 3 6 -0.006350248 -0.102520439 0.017557391 4 1 -0.000966725 -0.000701292 -0.008947721 5 6 0.000569701 0.027354049 -0.076884501 6 1 -0.000825260 0.000514765 0.001336199 7 1 0.006291742 -0.003375047 -0.002114297 8 1 -0.000636456 -0.000146660 0.002234712 9 1 0.001622595 -0.002064182 -0.001111027 10 6 -0.009506871 0.111780927 0.001387951 11 1 0.000521474 -0.000436862 0.000550360 12 6 -0.000594350 0.000455619 -0.006546928 13 1 0.003283191 -0.002403375 -0.001717953 14 6 0.000293716 -0.030401656 0.068895244 15 1 -0.001469898 0.005190345 0.006202797 16 1 -0.002058511 0.000053983 -0.001969121 ------------------------------------------------------------------- Cartesian Forces: Max 0.111780927 RMS 0.027454619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047846448 RMS 0.008324151 Search for a saddle point. Step number 48 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 47 48 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00002 0.00169 0.00659 0.01309 0.01389 Eigenvalues --- 0.01737 0.01953 0.02058 0.02084 0.02642 Eigenvalues --- 0.02695 0.02751 0.03424 0.03511 0.04000 Eigenvalues --- 0.04859 0.05366 0.06572 0.07170 0.07584 Eigenvalues --- 0.08197 0.09091 0.09129 0.10056 0.11744 Eigenvalues --- 0.12273 0.19817 0.25377 0.28162 0.32561 Eigenvalues --- 0.34232 0.37889 0.39001 0.39431 0.40002 Eigenvalues --- 0.40254 0.40374 0.40459 0.48139 0.53772 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D29 D22 D28 D3 1 0.32096 -0.29207 0.28685 -0.22394 0.20270 D15 D13 D9 D4 D7 1 -0.19942 -0.19066 -0.18157 0.17512 0.17462 RFO step: Lambda0=6.005829316D-03 Lambda=-8.96839270D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.05577668 RMS(Int)= 0.00384086 Iteration 2 RMS(Cart)= 0.00280908 RMS(Int)= 0.00214024 Iteration 3 RMS(Cart)= 0.00000655 RMS(Int)= 0.00214023 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00214023 Iteration 1 RMS(Cart)= 0.00023020 RMS(Int)= 0.00026211 Iteration 2 RMS(Cart)= 0.00012063 RMS(Int)= 0.00029294 Iteration 3 RMS(Cart)= 0.00006330 RMS(Int)= 0.00032944 Iteration 4 RMS(Cart)= 0.00003327 RMS(Int)= 0.00035255 Iteration 5 RMS(Cart)= 0.00001752 RMS(Int)= 0.00036559 Iteration 6 RMS(Cart)= 0.00000924 RMS(Int)= 0.00037269 Iteration 7 RMS(Cart)= 0.00000489 RMS(Int)= 0.00037649 Iteration 8 RMS(Cart)= 0.00000259 RMS(Int)= 0.00037852 Iteration 9 RMS(Cart)= 0.00000138 RMS(Int)= 0.00037960 Iteration 10 RMS(Cart)= 0.00000073 RMS(Int)= 0.00038017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03456 0.00094 0.00000 0.00170 0.00170 2.03626 R2 2.55305 -0.01614 0.00000 -0.01142 -0.00995 2.54310 R3 2.78962 -0.00186 0.00000 -0.00320 -0.00105 2.78857 R4 7.07108 0.00446 0.00000 0.04126 0.03938 7.11046 R5 1.96741 0.01971 0.00000 0.00169 0.00572 1.97313 R6 2.05171 -0.00002 0.00000 0.00246 0.00246 2.05417 R7 4.15740 0.04785 0.00000 0.00000 0.00000 4.15740 R8 3.82650 0.02082 0.00000 0.03422 0.03611 3.86261 R9 3.28972 0.02337 0.00000 -0.08129 -0.07492 3.21479 R10 4.35720 0.00300 0.00000 0.05568 0.05616 4.41337 R11 2.02985 0.00092 0.00000 0.00047 0.00047 2.03033 R12 2.04268 0.00618 0.00000 -0.00920 -0.00822 2.03446 R13 4.15739 -0.03312 0.00000 0.00000 0.00000 4.15739 R14 5.49237 -0.01897 0.00000 -0.01273 -0.01128 5.48109 R15 5.30250 -0.01642 0.00000 -0.03204 -0.03223 5.27027 R16 2.04075 0.00035 0.00000 -0.00061 -0.00061 2.04015 R17 1.98503 0.00380 0.00000 0.00012 -0.00048 1.98455 R18 2.52475 -0.00640 0.00000 -0.00876 -0.00765 2.51709 R19 2.03676 0.00007 0.00000 0.00070 0.00070 2.03745 R20 2.77890 0.00340 0.00000 0.01183 0.01083 2.78973 R21 2.03424 0.01090 0.00000 0.00202 0.00300 2.03723 R22 2.03519 0.00014 0.00000 0.00156 0.00156 2.03676 A1 2.00561 -0.00203 0.00000 -0.00516 -0.00324 2.00238 A2 2.00547 0.00433 0.00000 -0.01975 -0.02042 1.98505 A3 2.38328 0.00091 0.00000 -0.05974 -0.05904 2.32424 A4 2.27203 -0.00232 0.00000 0.02481 0.02354 2.29557 A5 1.65381 0.00534 0.00000 0.05917 0.05656 1.71037 A6 2.34999 -0.01005 0.00000 0.02996 0.02538 2.37536 A7 1.98617 0.00262 0.00000 -0.02968 -0.03435 1.95183 A8 1.68527 -0.00019 0.00000 -0.00947 -0.01011 1.67517 A9 1.37300 0.00554 0.00000 0.00233 0.00320 1.37619 A10 1.91745 0.00747 0.00000 0.00087 0.01086 1.92832 A11 1.36834 -0.01206 0.00000 -0.05572 -0.05567 1.31266 A12 2.49287 -0.00102 0.00000 0.09607 0.09501 2.58788 A13 2.37898 -0.00001 0.00000 0.10002 0.09761 2.47659 A14 1.95281 0.00668 0.00000 -0.02317 -0.02835 1.92447 A15 2.02939 0.00126 0.00000 0.01012 0.00926 2.03865 A16 2.07073 -0.01199 0.00000 -0.02040 -0.01828 2.05244 A17 1.68838 0.00954 0.00000 0.01376 0.01248 1.70087 A18 1.96463 0.00146 0.00000 -0.00171 -0.00228 1.96235 A19 1.67079 -0.00239 0.00000 0.02567 0.02564 1.69644 A20 1.66016 -0.00382 0.00000 -0.00488 -0.00464 1.65552 A21 1.68666 0.00584 0.00000 -0.00649 -0.00596 1.68070 A22 2.07893 0.00189 0.00000 -0.06675 -0.06565 2.01328 A23 1.84029 -0.00678 0.00000 0.01355 0.01049 1.85077 A24 1.80621 0.00479 0.00000 -0.11676 -0.11575 1.69046 A25 1.62616 -0.01252 0.00000 -0.00237 -0.00451 1.62165 A26 1.95755 0.00073 0.00000 0.00327 0.00402 1.96158 A27 2.04476 0.00590 0.00000 0.00700 0.00582 2.05058 A28 2.19399 -0.00023 0.00000 0.00724 0.00736 2.20136 A29 2.13864 0.00271 0.00000 -0.07296 -0.07083 2.06782 A30 1.61969 -0.00908 0.00000 0.10709 0.10409 1.72378 A31 2.08343 -0.00368 0.00000 -0.00056 -0.00257 2.08086 A32 2.15264 0.00082 0.00000 0.00984 0.00988 2.16252 A33 2.03211 0.00300 0.00000 -0.00837 -0.00655 2.02557 A34 1.70610 0.00552 0.00000 0.00704 0.00499 1.71109 A35 1.56720 -0.00176 0.00000 0.02139 0.02128 1.58847 A36 2.04625 0.00662 0.00000 0.02109 0.01804 2.06429 A37 1.78937 0.00309 0.00000 0.00073 0.00216 1.79153 A38 1.54910 -0.00323 0.00000 -0.01170 -0.01157 1.53753 A39 2.09560 -0.01051 0.00000 -0.00874 -0.00618 2.08942 A40 1.95445 0.00399 0.00000 0.00135 0.00044 1.95490 A41 1.95079 0.00268 0.00000 -0.00221 -0.00326 1.94753 A42 0.41286 -0.00339 0.00000 -0.01003 -0.00909 0.40377 D1 2.74500 0.00427 0.00000 0.01938 0.02137 2.76637 D2 -0.10404 0.00238 0.00000 0.01604 0.01285 -0.09119 D3 -2.86213 0.00081 0.00000 -0.09920 -0.09878 -2.96090 D4 -2.47512 -0.00041 0.00000 -0.09059 -0.08966 -2.56478 D5 -0.38312 0.00541 0.00000 0.02894 0.03061 -0.35251 D6 3.05103 0.00352 0.00000 0.02560 0.02209 3.07312 D7 0.29294 0.00195 0.00000 -0.08964 -0.08954 0.20340 D8 0.67995 0.00073 0.00000 -0.08104 -0.08042 0.59952 D9 0.17341 -0.00051 0.00000 0.04953 0.05140 0.22481 D10 -2.67562 -0.00240 0.00000 0.04619 0.04287 -2.63275 D11 0.84947 -0.00397 0.00000 -0.06905 -0.06875 0.78072 D12 1.23648 -0.00519 0.00000 -0.06044 -0.05964 1.17685 D13 2.08796 -0.00348 0.00000 0.04356 0.04366 2.13162 D14 -0.34200 0.00880 0.00000 0.06072 0.05993 -0.28207 D15 -2.45316 -0.00096 0.00000 0.08192 0.08160 -2.37156 D16 -1.06710 -0.00465 0.00000 0.03410 0.03459 -1.03251 D17 2.78612 0.00762 0.00000 0.05126 0.05086 2.83699 D18 0.67496 -0.00213 0.00000 0.07246 0.07254 0.74750 D19 -2.63632 -0.00594 0.00000 0.14042 0.14249 -2.49383 D20 -0.28663 -0.00031 0.00000 0.15423 0.15445 -0.13218 D21 0.31575 0.00228 0.00000 -0.15666 -0.15579 0.15996 D22 -3.11023 0.00366 0.00000 -0.15734 -0.15280 3.02016 D23 -0.74902 0.00051 0.00000 -0.06773 -0.06408 -0.81310 D24 2.69274 0.00304 0.00000 0.06151 0.06408 2.75683 D25 -1.25010 0.00639 0.00000 0.02425 0.02568 -1.22442 D26 0.15358 -0.00136 0.00000 -0.03877 -0.04446 0.10912 D27 2.49392 0.00199 0.00000 -0.07603 -0.08286 2.41106 D28 -3.12328 0.00301 0.00000 0.14215 0.14496 -2.97833 D29 -0.95830 0.00089 0.00000 0.18164 0.18091 -0.77739 D30 -1.29322 -0.00496 0.00000 0.06090 0.06200 -1.23122 D31 0.66443 -0.00090 0.00000 0.06574 0.06602 0.73045 D32 0.75542 -0.00246 0.00000 0.07838 0.07907 0.83449 D33 2.71307 0.00160 0.00000 0.08323 0.08309 2.79616 D34 -2.36681 -0.00639 0.00000 0.09592 0.09623 -2.27058 D35 0.58277 -0.00525 0.00000 0.10074 0.10035 0.68312 D36 -0.00796 -0.00512 0.00000 0.01947 0.01820 0.01025 D37 2.94163 -0.00398 0.00000 0.02429 0.02233 2.96395 D38 2.66181 0.01160 0.00000 0.06518 0.06604 2.72785 D39 -0.67179 0.01274 0.00000 0.06999 0.07017 -0.60163 D40 1.14931 -0.00093 0.00000 -0.08948 -0.09252 1.05679 D41 1.28078 -0.00016 0.00000 -0.11886 -0.12280 1.15798 D42 -2.81300 0.00080 0.00000 -0.10413 -0.10632 -2.91932 D43 -0.47254 -0.00191 0.00000 -0.11590 -0.11787 -0.59041 D44 0.44127 -0.00285 0.00000 -0.11447 -0.11370 0.32757 D45 0.57274 -0.00208 0.00000 -0.14385 -0.14398 0.42876 D46 2.76214 -0.00112 0.00000 -0.12912 -0.12750 2.63464 D47 -1.18058 -0.00383 0.00000 -0.14089 -0.13905 -1.31963 D48 -2.88712 -0.00242 0.00000 -0.10906 -0.10936 -2.99648 D49 -2.75565 -0.00165 0.00000 -0.13844 -0.13964 -2.89529 D50 -0.56625 -0.00068 0.00000 -0.12371 -0.12316 -0.68941 D51 1.77421 -0.00340 0.00000 -0.13548 -0.13471 1.63950 D52 -0.27485 0.00244 0.00000 0.09846 0.09791 -0.17694 D53 -2.58043 -0.00133 0.00000 0.07502 0.07525 -2.50518 D54 1.36078 0.00082 0.00000 0.08528 0.08521 1.44599 Item Value Threshold Converged? Maximum Force 0.011544 0.000450 NO RMS Force 0.001895 0.000300 NO Maximum Displacement 0.221164 0.001800 NO RMS Displacement 0.055573 0.001200 NO Predicted change in Energy=-1.533993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154868 -0.322422 -0.265027 2 1 0 0.003519 -1.308052 0.143286 3 6 0 1.352593 -0.132637 -0.848535 4 1 0 1.749979 0.527378 -1.553292 5 6 0 -1.007207 0.572487 -0.103001 6 1 0 -0.840957 1.491005 0.429001 7 1 0 -1.953683 0.121513 0.141654 8 1 0 2.003566 -0.994356 -0.724900 9 1 0 2.084994 2.587080 -1.174503 10 6 0 1.155756 2.047092 -1.072216 11 1 0 0.984958 1.727988 -0.086379 12 6 0 0.227102 2.238733 -2.007665 13 1 0 0.435360 2.908127 -2.826810 14 6 0 -0.997230 1.423287 -2.131799 15 1 0 -1.890866 1.860767 -2.546809 16 1 0 -0.795480 0.454069 -2.557919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077540 0.000000 3 C 1.345751 2.045803 0.000000 4 H 2.219497 3.049149 1.044136 0.000000 5 C 1.475647 2.149105 2.573262 3.115679 0.000000 6 H 2.182169 2.937600 3.013300 3.401620 1.074402 7 H 2.192819 2.423695 3.460712 4.093248 1.076592 8 H 2.020065 2.202803 1.087020 1.751062 3.450581 9 H 3.608010 4.608814 2.835406 2.120870 3.842968 10 C 2.695910 3.749945 2.199999 1.701196 2.791460 11 H 2.219267 3.198986 2.044006 2.044152 2.303080 12 C 3.098632 4.154066 2.869444 2.335454 2.815607 13 H 4.132536 5.175338 3.741809 3.003004 3.867214 14 C 2.803509 3.692929 3.096665 2.946944 2.199996 15 H 3.762695 4.568011 4.168672 4.002594 2.900468 16 H 2.600663 3.322646 2.807211 2.737519 2.466875 6 7 8 9 10 6 H 0.000000 7 H 1.787802 0.000000 8 H 3.949661 4.201892 0.000000 9 H 3.511951 4.911436 3.610465 0.000000 10 C 2.559248 3.853563 3.176448 1.079598 0.000000 11 H 1.912000 3.356839 2.975976 1.769783 1.050178 12 C 2.763547 3.722636 3.905660 2.065736 1.331987 13 H 3.773264 4.720648 4.701774 2.356795 2.083015 14 C 2.566458 2.788907 4.102334 3.430880 2.479354 15 H 3.177181 3.202621 5.161172 4.268281 3.389845 16 H 3.162119 2.956301 3.645896 3.841966 2.924441 11 12 13 14 15 11 H 0.000000 12 C 2.127568 0.000000 13 H 3.033932 1.078173 0.000000 14 C 2.864551 1.476263 2.177178 0.000000 15 H 3.787045 2.217955 2.566455 1.078058 0.000000 16 H 3.301716 2.129196 2.758562 1.077805 1.782918 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 -1.509742 0.137696 -0.088228 2 1 0 -2.531157 0.388290 -0.322764 3 6 0 -1.125014 -1.088501 -0.487564 4 1 0 -0.217503 -1.563451 -0.690211 5 6 0 -0.774831 1.219246 0.595649 6 1 0 -0.354185 0.986886 1.556589 7 1 0 -1.197167 2.208915 0.560466 8 1 0 -1.952879 -1.655957 -0.904991 9 1 0 1.201107 -2.070315 0.802679 10 6 0 0.787662 -1.093944 0.599468 11 1 0 -0.026962 -0.866982 1.222164 12 6 0 1.568272 -0.213467 -0.024709 13 1 0 2.566618 -0.504256 -0.309672 14 6 0 1.089398 1.074814 -0.563562 15 1 0 1.764295 1.913420 -0.622414 16 1 0 0.533367 0.948385 -1.478170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7406040 3.3979870 2.4456662 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 228.1711458958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.499711943 A.U. after 14 cycles Convg = 0.4447D-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 0.006278390 -0.002733893 -0.001073264 2 1 0.002794949 0.000857148 0.003951817 3 6 -0.001145622 -0.106003400 0.014413076 4 1 0.001316905 -0.004513733 -0.004212186 5 6 -0.001331709 0.034621699 -0.079602346 6 1 -0.000527222 0.000119501 0.001771780 7 1 0.002968836 -0.003407513 -0.002203084 8 1 0.001631791 0.001201892 0.000228662 9 1 0.001266674 -0.001787497 -0.000775928 10 6 -0.013855718 0.112024909 -0.005292822 11 1 -0.000982765 -0.000372010 0.001651452 12 6 -0.000280012 0.002229214 -0.003270335 13 1 0.002991115 -0.002414419 -0.001431785 14 6 0.001021953 -0.034238072 0.070822594 15 1 -0.000620727 0.004210079 0.006978226 16 1 -0.001526838 0.000206094 -0.001955856 ------------------------------------------------------------------- Cartesian Forces: Max 0.112024909 RMS 0.028210953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047982952 RMS 0.008389959 Search for a saddle point. Step number 49 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 46 48 49 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00080 0.00254 0.00422 0.01228 0.01366 Eigenvalues --- 0.01658 0.01902 0.02020 0.02239 0.02584 Eigenvalues --- 0.02737 0.02777 0.03416 0.03565 0.03927 Eigenvalues --- 0.04919 0.05379 0.06498 0.07116 0.07539 Eigenvalues --- 0.08398 0.08990 0.09154 0.10261 0.12076 Eigenvalues --- 0.12398 0.20001 0.25867 0.27995 0.32604 Eigenvalues --- 0.34108 0.38039 0.39006 0.39471 0.40002 Eigenvalues --- 0.40251 0.40382 0.40460 0.47698 0.54701 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D51 D20 D49 D47 D50 1 0.22882 -0.22723 0.21259 0.20867 0.20720 D19 D45 D46 D29 D43 1 -0.20131 0.19245 0.18705 -0.18259 0.17227 RFO step: Lambda0=3.905713364D-03 Lambda=-7.73707148D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.05335646 RMS(Int)= 0.00455463 Iteration 2 RMS(Cart)= 0.00350473 RMS(Int)= 0.00261842 Iteration 3 RMS(Cart)= 0.00001209 RMS(Int)= 0.00261839 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00261839 Iteration 1 RMS(Cart)= 0.00029993 RMS(Int)= 0.00034422 Iteration 2 RMS(Cart)= 0.00015952 RMS(Int)= 0.00038457 Iteration 3 RMS(Cart)= 0.00008507 RMS(Int)= 0.00043342 Iteration 4 RMS(Cart)= 0.00004550 RMS(Int)= 0.00046506 Iteration 5 RMS(Cart)= 0.00002440 RMS(Int)= 0.00048333 Iteration 6 RMS(Cart)= 0.00001313 RMS(Int)= 0.00049350 Iteration 7 RMS(Cart)= 0.00000709 RMS(Int)= 0.00049908 Iteration 8 RMS(Cart)= 0.00000384 RMS(Int)= 0.00050213 Iteration 9 RMS(Cart)= 0.00000208 RMS(Int)= 0.00050379 Iteration 10 RMS(Cart)= 0.00000114 RMS(Int)= 0.00050469 Iteration 11 RMS(Cart)= 0.00000062 RMS(Int)= 0.00050518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03626 0.00032 0.00000 0.00007 0.00007 2.03633 R2 2.54310 -0.01242 0.00000 -0.01544 -0.01393 2.52917 R3 2.78857 0.00129 0.00000 -0.00230 -0.00043 2.78814 R4 7.11046 0.00453 0.00000 0.01256 0.01079 7.12126 R5 1.97313 0.01601 0.00000 0.00667 0.01120 1.98433 R6 2.05417 0.00005 0.00000 -0.00125 -0.00125 2.05292 R7 4.15740 0.04798 0.00000 0.00000 0.00000 4.15740 R8 3.86261 0.02174 0.00000 -0.04003 -0.03776 3.82485 R9 3.21479 0.02384 0.00000 0.07000 0.07744 3.29223 R10 4.41337 0.00442 0.00000 -0.08049 -0.07807 4.33530 R11 2.03033 0.00090 0.00000 0.00268 0.00268 2.03301 R12 2.03446 0.00918 0.00000 -0.00229 -0.00192 2.03255 R13 4.15739 -0.03536 0.00000 0.00000 0.00000 4.15739 R14 5.48109 -0.02056 0.00000 -0.01464 -0.01373 5.46736 R15 5.27027 -0.01690 0.00000 0.03337 0.03312 5.30340 R16 2.04015 0.00027 0.00000 0.00122 0.00122 2.04136 R17 1.98455 0.00407 0.00000 0.00259 0.00240 1.98694 R18 2.51709 -0.00850 0.00000 0.01283 0.01338 2.53047 R19 2.03745 0.00017 0.00000 -0.00091 -0.00091 2.03654 R20 2.78973 0.00360 0.00000 -0.00611 -0.00762 2.78211 R21 2.03723 0.01088 0.00000 0.00103 0.00191 2.03914 R22 2.03676 0.00030 0.00000 0.00001 0.00001 2.03676 A1 2.00238 -0.00279 0.00000 0.01685 0.01764 2.02002 A2 1.98505 0.00447 0.00000 0.02269 0.02409 2.00914 A3 2.32424 0.00115 0.00000 0.09846 0.09805 2.42229 A4 2.29557 -0.00170 0.00000 -0.03915 -0.04154 2.25403 A5 1.71037 0.00599 0.00000 -0.06504 -0.06688 1.64349 A6 2.37536 -0.01153 0.00000 -0.00815 -0.01229 2.36307 A7 1.95183 0.00557 0.00000 0.02339 0.01561 1.96744 A8 1.67517 -0.00226 0.00000 0.02979 0.02939 1.70456 A9 1.37619 0.00283 0.00000 0.00826 0.00958 1.38577 A10 1.92832 0.00604 0.00000 -0.01851 -0.00564 1.92267 A11 1.31266 -0.01148 0.00000 0.06232 0.06105 1.37372 A12 2.58788 -0.00238 0.00000 -0.10522 -0.10574 2.48214 A13 2.47659 0.00031 0.00000 -0.10803 -0.11058 2.36601 A14 1.92447 0.00755 0.00000 0.04428 0.03750 1.96196 A15 2.03865 0.00080 0.00000 -0.01031 -0.01121 2.02745 A16 2.05244 -0.01131 0.00000 -0.01927 -0.01728 2.03516 A17 1.70087 0.00933 0.00000 0.01753 0.01583 1.71670 A18 1.96235 0.00109 0.00000 0.01660 0.01597 1.97832 A19 1.69644 -0.00203 0.00000 -0.02448 -0.02361 1.67283 A20 1.65552 -0.00369 0.00000 -0.00495 -0.00376 1.65176 A21 1.68070 0.00567 0.00000 0.01276 0.01270 1.69341 A22 2.01328 0.00152 0.00000 0.02641 0.02797 2.04125 A23 1.85077 -0.00611 0.00000 -0.00717 -0.01033 1.84045 A24 1.69046 0.00518 0.00000 0.07887 0.08020 1.77066 A25 1.62165 -0.01311 0.00000 0.01470 0.01095 1.63260 A26 1.96158 0.00117 0.00000 -0.00388 -0.00275 1.95882 A27 2.05058 0.00541 0.00000 0.00160 0.00060 2.05118 A28 2.20136 -0.00106 0.00000 0.00207 0.00262 2.20397 A29 2.06782 0.00256 0.00000 0.04871 0.05060 2.11842 A30 1.72378 -0.00883 0.00000 -0.09968 -0.10223 1.62155 A31 2.08086 -0.00358 0.00000 0.00821 0.00533 2.08619 A32 2.16252 0.00088 0.00000 -0.02173 -0.01945 2.14308 A33 2.02557 0.00281 0.00000 0.01275 0.01319 2.03876 A34 1.71109 0.00492 0.00000 0.01447 0.01416 1.72525 A35 1.58847 -0.00130 0.00000 -0.02252 -0.02323 1.56525 A36 2.06429 0.00672 0.00000 0.00569 0.00545 2.06974 A37 1.79153 0.00302 0.00000 -0.01357 -0.01316 1.77837 A38 1.53753 -0.00279 0.00000 -0.01276 -0.01335 1.52418 A39 2.08942 -0.01054 0.00000 0.01112 0.01239 2.10181 A40 1.95490 0.00377 0.00000 0.00606 0.00496 1.95986 A41 1.94753 0.00260 0.00000 -0.00438 -0.00479 1.94274 A42 0.40377 -0.00405 0.00000 0.02332 0.02260 0.42637 D1 2.76637 0.00444 0.00000 0.00507 0.00858 2.77495 D2 -0.09119 0.00225 0.00000 0.02302 0.01967 -0.07152 D3 -2.96090 0.00132 0.00000 0.14783 0.14811 -2.81279 D4 -2.56478 -0.00027 0.00000 0.13348 0.13415 -2.43062 D5 -0.35251 0.00550 0.00000 -0.01843 -0.01572 -0.36823 D6 3.07312 0.00331 0.00000 -0.00048 -0.00463 3.06849 D7 0.20340 0.00239 0.00000 0.12433 0.12381 0.32721 D8 0.59952 0.00079 0.00000 0.10998 0.10986 0.70938 D9 0.22481 -0.00077 0.00000 -0.08545 -0.08082 0.14399 D10 -2.63275 -0.00296 0.00000 -0.06750 -0.06973 -2.70248 D11 0.78072 -0.00388 0.00000 0.05731 0.05871 0.83943 D12 1.17685 -0.00547 0.00000 0.04296 0.04475 1.22160 D13 2.13162 -0.00365 0.00000 -0.12024 -0.11951 2.01211 D14 -0.28207 0.00857 0.00000 -0.10952 -0.10965 -0.39172 D15 -2.37156 -0.00071 0.00000 -0.14124 -0.14073 -2.51229 D16 -1.03251 -0.00478 0.00000 -0.09697 -0.09540 -1.12791 D17 2.83699 0.00744 0.00000 -0.08625 -0.08554 2.75145 D18 0.74750 -0.00184 0.00000 -0.11797 -0.11662 0.63088 D19 -2.49383 -0.00550 0.00000 -0.15803 -0.15832 -2.65215 D20 -0.13218 -0.00032 0.00000 -0.11084 -0.11014 -0.24232 D21 0.15996 0.00208 0.00000 0.17923 0.18054 0.34050 D22 3.02016 0.00424 0.00000 0.16616 0.17211 -3.09092 D23 -0.81310 0.00173 0.00000 0.06671 0.07163 -0.74147 D24 2.75683 0.00309 0.00000 -0.06756 -0.06376 2.69306 D25 -1.22442 0.00628 0.00000 -0.05036 -0.04928 -1.27370 D26 0.10912 -0.00197 0.00000 0.07679 0.06931 0.17843 D27 2.41106 0.00122 0.00000 0.09399 0.08380 2.49485 D28 -2.97833 0.00274 0.00000 -0.15009 -0.14749 -3.12581 D29 -0.77739 0.00092 0.00000 -0.18334 -0.18326 -0.96065 D30 -1.23122 -0.00521 0.00000 -0.02678 -0.02414 -1.25536 D31 0.73045 -0.00122 0.00000 -0.02312 -0.02194 0.70851 D32 0.83449 -0.00283 0.00000 -0.03897 -0.03761 0.79688 D33 2.79616 0.00116 0.00000 -0.03531 -0.03541 2.76075 D34 -2.27058 -0.00569 0.00000 -0.06884 -0.06896 -2.33955 D35 0.68312 -0.00466 0.00000 -0.07241 -0.07336 0.60977 D36 0.01025 -0.00480 0.00000 -0.03730 -0.03894 -0.02869 D37 2.96395 -0.00377 0.00000 -0.04087 -0.04333 2.92062 D38 2.72785 0.01167 0.00000 -0.03883 -0.03828 2.68957 D39 -0.60163 0.01270 0.00000 -0.04240 -0.04267 -0.64430 D40 1.05679 -0.00024 0.00000 0.06985 0.06708 1.12388 D41 1.15798 0.00076 0.00000 0.07815 0.07492 1.23290 D42 -2.91932 0.00150 0.00000 0.07505 0.07364 -2.84569 D43 -0.59041 -0.00152 0.00000 0.08738 0.08570 -0.50471 D44 0.32757 -0.00230 0.00000 0.06837 0.06872 0.39629 D45 0.42876 -0.00131 0.00000 0.07668 0.07655 0.50531 D46 2.63464 -0.00056 0.00000 0.07357 0.07527 2.70991 D47 -1.31963 -0.00358 0.00000 0.08590 0.08733 -1.23230 D48 -2.99648 -0.00193 0.00000 0.06460 0.06378 -2.93270 D49 -2.89529 -0.00093 0.00000 0.07291 0.07161 -2.82368 D50 -0.68941 -0.00019 0.00000 0.06980 0.07033 -0.61908 D51 1.63950 -0.00321 0.00000 0.08213 0.08240 1.72190 D52 -0.17694 0.00222 0.00000 -0.04046 -0.03908 -0.21602 D53 -2.50518 -0.00147 0.00000 -0.04450 -0.04420 -2.54938 D54 1.44599 0.00102 0.00000 -0.06115 -0.06018 1.38582 Item Value Threshold Converged? Maximum Force 0.008102 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.265707 0.001800 NO RMS Displacement 0.053262 0.001200 NO Predicted change in Energy=-1.959217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144312 -0.335418 -0.233549 2 1 0 0.049779 -1.275891 0.283892 3 6 0 1.296737 -0.144774 -0.886874 4 1 0 1.616801 0.472637 -1.673635 5 6 0 -1.020538 0.562721 -0.118075 6 1 0 -0.854748 1.490276 0.401107 7 1 0 -1.962135 0.101894 0.122555 8 1 0 2.004087 -0.955263 -0.735416 9 1 0 2.105904 2.581374 -1.160429 10 6 0 1.173272 2.044368 -1.066909 11 1 0 1.012605 1.693462 -0.088855 12 6 0 0.231774 2.273754 -1.991065 13 1 0 0.417452 2.993755 -2.771155 14 6 0 -0.961572 1.424748 -2.141295 15 1 0 -1.862446 1.821620 -2.583230 16 1 0 -0.724012 0.452798 -2.541981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077577 0.000000 3 C 1.338380 2.050616 0.000000 4 H 2.212470 3.056930 1.050062 0.000000 5 C 1.475419 2.165098 2.541921 3.063240 0.000000 6 H 2.175791 2.912660 2.993521 3.383592 1.075822 7 H 2.180635 2.443791 3.420531 4.021509 1.075579 8 H 2.023571 2.227356 1.086359 1.751897 3.440020 9 H 3.635193 4.603500 2.856828 2.224719 3.864725 10 C 2.723349 3.756464 2.200000 1.742175 2.812181 11 H 2.211611 3.143729 2.024025 2.089736 2.326607 12 C 3.147108 4.220016 2.864028 2.294141 2.829136 13 H 4.194931 5.262925 3.764840 2.999838 3.875123 14 C 2.821463 3.767998 3.022735 2.788051 2.199997 15 H 3.768407 4.633742 4.089592 3.840869 2.893203 16 H 2.589233 3.401864 2.679532 2.496762 2.444449 6 7 8 9 10 6 H 0.000000 7 H 1.797638 0.000000 8 H 3.930048 4.193401 0.000000 9 H 3.520561 4.933843 3.563538 0.000000 10 C 2.564167 3.875410 3.130164 1.080243 0.000000 11 H 1.941225 3.380364 2.901176 1.769735 1.051446 12 C 2.741688 3.741337 3.891567 2.072908 1.339067 13 H 3.733924 4.732743 4.717667 2.369677 2.092141 14 C 2.545488 2.806436 4.054143 3.421884 2.468966 15 H 3.167256 3.207595 5.106424 4.283619 3.400651 16 H 3.123334 2.959027 3.562139 3.801045 2.882467 11 12 13 14 15 11 H 0.000000 12 C 2.136548 0.000000 13 H 3.039688 1.077692 0.000000 14 C 2.860435 1.472228 2.181792 0.000000 15 H 3.808444 2.222801 2.570438 1.079068 0.000000 16 H 3.251602 2.129065 2.794982 1.077809 1.780845 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 -1.543764 0.075319 -0.063822 2 1 0 -2.605276 0.218721 -0.181290 3 6 0 -1.060017 -1.085787 -0.521076 4 1 0 -0.115860 -1.437830 -0.816481 5 6 0 -0.828760 1.192146 0.582962 6 1 0 -0.379679 0.978815 1.537011 7 1 0 -1.303303 2.156479 0.541258 8 1 0 -1.838297 -1.750124 -0.885921 9 1 0 1.285720 -2.035226 0.804650 10 6 0 0.833686 -1.075979 0.598652 11 1 0 -0.010536 -0.896821 1.199260 12 6 0 1.594660 -0.148129 0.004420 13 1 0 2.624312 -0.371275 -0.222388 14 6 0 1.040226 1.087511 -0.572862 15 1 0 1.657409 1.966379 -0.678050 16 1 0 0.469322 0.900397 -1.467696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8175070 3.3588409 2.4508311 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 228.3160322414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.501375235 A.U. after 14 cycles Convg = 0.3322D-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 -0.000204200 -0.000089614 -0.001140103 2 1 0.001568870 0.001355038 0.002609795 3 6 0.008898205 -0.102759150 0.008935472 4 1 -0.004257716 -0.006741606 -0.003190628 5 6 0.002031888 0.030238683 -0.075689094 6 1 -0.001429234 -0.000617660 0.001804698 7 1 0.000634889 -0.001083533 -0.001290911 8 1 0.001728071 0.001524090 0.000982591 9 1 0.000458702 -0.000890432 -0.000694509 10 6 -0.009782478 0.109807551 -0.004322460 11 1 -0.001226626 0.000726261 -0.000112624 12 6 0.001850400 -0.000185558 0.000681150 13 1 0.002918627 -0.002626787 -0.001543314 14 6 -0.003130301 -0.033968003 0.068709882 15 1 0.000622746 0.004841752 0.006604327 16 1 -0.000681844 0.000468968 -0.002344271 ------------------------------------------------------------------- Cartesian Forces: Max 0.109807551 RMS 0.027242298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046367772 RMS 0.008075984 Search for a saddle point. Step number 50 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 43 46 48 49 50 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00093 0.00130 0.00697 0.01274 0.01454 Eigenvalues --- 0.01751 0.01954 0.02039 0.02228 0.02620 Eigenvalues --- 0.02762 0.02797 0.03421 0.03624 0.04016 Eigenvalues --- 0.04899 0.05416 0.06643 0.07182 0.07565 Eigenvalues --- 0.08280 0.09135 0.09196 0.10475 0.12154 Eigenvalues --- 0.12378 0.20116 0.25960 0.28412 0.32609 Eigenvalues --- 0.34322 0.38085 0.39018 0.39485 0.40015 Eigenvalues --- 0.40267 0.40385 0.40460 0.48741 0.54503 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D20 D13 D52 D54 D51 1 0.22549 -0.22417 0.22351 0.22047 -0.21838 D49 D47 D50 D16 D53 1 -0.20269 -0.20013 -0.19666 -0.19025 0.18901 RFO step: Lambda0=7.886429954D-03 Lambda=-2.34816141D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.06026652 RMS(Int)= 0.00352513 Iteration 2 RMS(Cart)= 0.00267564 RMS(Int)= 0.00138246 Iteration 3 RMS(Cart)= 0.00000620 RMS(Int)= 0.00138243 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00138243 Iteration 1 RMS(Cart)= 0.00009276 RMS(Int)= 0.00010114 Iteration 2 RMS(Cart)= 0.00004841 RMS(Int)= 0.00011305 Iteration 3 RMS(Cart)= 0.00002527 RMS(Int)= 0.00012703 Iteration 4 RMS(Cart)= 0.00001320 RMS(Int)= 0.00013580 Iteration 5 RMS(Cart)= 0.00000690 RMS(Int)= 0.00014070 Iteration 6 RMS(Cart)= 0.00000361 RMS(Int)= 0.00014333 Iteration 7 RMS(Cart)= 0.00000189 RMS(Int)= 0.00014473 Iteration 8 RMS(Cart)= 0.00000099 RMS(Int)= 0.00014546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03633 -0.00007 0.00000 -0.00092 -0.00092 2.03540 R2 2.52917 -0.00533 0.00000 0.00024 0.00119 2.53036 R3 2.78814 0.00108 0.00000 -0.01469 -0.01156 2.77658 R4 7.12126 0.00337 0.00000 -0.07061 -0.07319 7.04807 R5 1.98433 0.01083 0.00000 0.00551 0.00804 1.99236 R6 2.05292 0.00013 0.00000 -0.00186 -0.00186 2.05106 R7 4.15740 0.04637 0.00000 0.00000 0.00000 4.15740 R8 3.82485 0.02222 0.00000 -0.06747 -0.06675 3.75810 R9 3.29223 0.02402 0.00000 0.01116 0.01442 3.30665 R10 4.33530 0.00395 0.00000 -0.10593 -0.10598 4.22932 R11 2.03301 0.00012 0.00000 -0.00122 -0.00122 2.03179 R12 2.03255 0.01015 0.00000 -0.00137 0.00048 2.03302 R13 4.15739 -0.03413 0.00000 0.00000 -0.00001 4.15739 R14 5.46736 -0.01943 0.00000 0.03634 0.03827 5.50563 R15 5.30340 -0.01624 0.00000 0.07034 0.06920 5.37260 R16 2.04136 0.00001 0.00000 0.00102 0.00102 2.04238 R17 1.98694 0.00312 0.00000 -0.00013 -0.00004 1.98691 R18 2.53047 -0.01111 0.00000 0.00768 0.00801 2.53847 R19 2.03654 -0.00013 0.00000 -0.00174 -0.00174 2.03480 R20 2.78211 0.00396 0.00000 -0.00981 -0.01151 2.77059 R21 2.03914 0.01002 0.00000 0.01131 0.01258 2.05172 R22 2.03676 0.00030 0.00000 -0.00292 -0.00292 2.03384 A1 2.02002 -0.00256 0.00000 0.01693 0.01851 2.03853 A2 2.00914 0.00379 0.00000 0.01954 0.01932 2.02846 A3 2.42229 0.00048 0.00000 0.00803 0.00704 2.42933 A4 2.25403 -0.00123 0.00000 -0.03646 -0.03785 2.21618 A5 1.64349 0.00575 0.00000 -0.05849 -0.06114 1.58235 A6 2.36307 -0.01229 0.00000 -0.02513 -0.02699 2.33608 A7 1.96744 0.00619 0.00000 0.00123 0.00094 1.96838 A8 1.70456 -0.00277 0.00000 0.02756 0.02767 1.73223 A9 1.38577 0.00333 0.00000 0.02007 0.02143 1.40720 A10 1.92267 0.00633 0.00000 0.01497 0.01650 1.93917 A11 1.37372 -0.01193 0.00000 0.01653 0.01645 1.39017 A12 2.48214 -0.00145 0.00000 -0.04416 -0.04366 2.43848 A13 2.36601 0.00044 0.00000 -0.03626 -0.03685 2.32916 A14 1.96196 0.00776 0.00000 0.03679 0.03510 1.99706 A15 2.02745 0.00020 0.00000 0.00851 0.00626 2.03371 A16 2.03516 -0.00823 0.00000 0.00619 0.00912 2.04428 A17 1.71670 0.00843 0.00000 -0.02821 -0.02861 1.68809 A18 1.97832 -0.00072 0.00000 0.01322 0.01229 1.99062 A19 1.67283 -0.00171 0.00000 -0.06288 -0.06312 1.60971 A20 1.65176 -0.00338 0.00000 -0.01942 -0.01952 1.63224 A21 1.69341 0.00481 0.00000 0.03244 0.03367 1.72707 A22 2.04125 0.00158 0.00000 0.06691 0.06662 2.10788 A23 1.84045 -0.00616 0.00000 -0.02512 -0.02575 1.81469 A24 1.77066 0.00565 0.00000 0.10852 0.10841 1.87907 A25 1.63260 -0.01347 0.00000 -0.02142 -0.02215 1.61045 A26 1.95882 0.00080 0.00000 -0.00441 -0.00410 1.95472 A27 2.05118 0.00545 0.00000 0.00549 0.00509 2.05627 A28 2.20397 -0.00120 0.00000 -0.00608 -0.00603 2.19794 A29 2.11842 0.00220 0.00000 0.08639 0.08829 2.20671 A30 1.62155 -0.00729 0.00000 -0.10011 -0.10192 1.51963 A31 2.08619 -0.00478 0.00000 -0.00359 -0.00471 2.08147 A32 2.14308 0.00331 0.00000 -0.01043 -0.01235 2.13072 A33 2.03876 0.00160 0.00000 0.01603 0.01893 2.05769 A34 1.72525 0.00503 0.00000 -0.00469 -0.00627 1.71898 A35 1.56525 -0.00125 0.00000 -0.04671 -0.04690 1.51835 A36 2.06974 0.00679 0.00000 -0.02814 -0.03112 2.03862 A37 1.77837 0.00292 0.00000 0.01170 0.01447 1.79284 A38 1.52418 -0.00187 0.00000 -0.00681 -0.00730 1.51687 A39 2.10181 -0.01063 0.00000 0.00911 0.01142 2.11323 A40 1.95986 0.00290 0.00000 0.00808 0.00712 1.96698 A41 1.94274 0.00314 0.00000 0.00027 -0.00142 1.94132 A42 0.42637 -0.00476 0.00000 0.00809 0.01173 0.43810 D1 2.77495 0.00458 0.00000 -0.04077 -0.03944 2.73551 D2 -0.07152 0.00162 0.00000 -0.00134 -0.00122 -0.07274 D3 -2.81279 -0.00031 0.00000 0.03459 0.03397 -2.77883 D4 -2.43062 -0.00119 0.00000 0.03005 0.03016 -2.40046 D5 -0.36823 0.00570 0.00000 -0.03220 -0.03134 -0.39957 D6 3.06849 0.00274 0.00000 0.00723 0.00688 3.07536 D7 0.32721 0.00082 0.00000 0.04315 0.04206 0.36928 D8 0.70938 -0.00006 0.00000 0.03861 0.03826 0.74764 D9 0.14399 0.00004 0.00000 -0.00461 -0.00261 0.14138 D10 -2.70248 -0.00293 0.00000 0.03483 0.03561 -2.66687 D11 0.83943 -0.00485 0.00000 0.07075 0.07079 0.91022 D12 1.22160 -0.00573 0.00000 0.06621 0.06699 1.28859 D13 2.01211 -0.00337 0.00000 0.07516 0.07514 2.08724 D14 -0.39172 0.00815 0.00000 0.03380 0.03314 -0.35858 D15 -2.51229 -0.00082 0.00000 -0.00938 -0.01009 -2.52238 D16 -1.12791 -0.00448 0.00000 0.06664 0.06708 -1.06083 D17 2.75145 0.00703 0.00000 0.02528 0.02508 2.77653 D18 0.63088 -0.00194 0.00000 -0.01790 -0.01815 0.61274 D19 -2.65215 -0.00545 0.00000 -0.11836 -0.11638 -2.76853 D20 -0.24232 0.00023 0.00000 -0.17723 -0.17540 -0.41772 D21 0.34050 0.00156 0.00000 0.10188 0.10294 0.44343 D22 -3.09092 0.00455 0.00000 0.06171 0.06347 -3.02745 D23 -0.74147 0.00173 0.00000 0.02946 0.03107 -0.71040 D24 2.69306 0.00470 0.00000 -0.05327 -0.05285 2.64022 D25 -1.27370 0.00786 0.00000 -0.01277 -0.01204 -1.28574 D26 0.17843 -0.00182 0.00000 -0.03342 -0.03437 0.14407 D27 2.49485 0.00134 0.00000 0.00709 0.00644 2.50130 D28 -3.12581 0.00283 0.00000 -0.10771 -0.10507 3.05231 D29 -0.96065 0.00028 0.00000 -0.12368 -0.12362 -1.08427 D30 -1.25536 -0.00345 0.00000 -0.08913 -0.08917 -1.34452 D31 0.70851 -0.00043 0.00000 -0.08898 -0.08933 0.61918 D32 0.79688 -0.00200 0.00000 -0.09959 -0.09871 0.69817 D33 2.76075 0.00103 0.00000 -0.09944 -0.09888 2.66187 D34 -2.33955 -0.00459 0.00000 -0.11685 -0.11601 -2.45555 D35 0.60977 -0.00361 0.00000 -0.10244 -0.10198 0.50779 D36 -0.02869 -0.00362 0.00000 -0.04175 -0.04154 -0.07023 D37 2.92062 -0.00263 0.00000 -0.02734 -0.02751 2.89311 D38 2.68957 0.01147 0.00000 -0.05711 -0.05669 2.63288 D39 -0.64430 0.01245 0.00000 -0.04270 -0.04266 -0.68696 D40 1.12388 -0.00015 0.00000 0.08035 0.07794 1.20181 D41 1.23290 0.00151 0.00000 0.11430 0.11033 1.34323 D42 -2.84569 0.00209 0.00000 0.11139 0.11083 -2.73486 D43 -0.50471 -0.00141 0.00000 0.13205 0.13074 -0.37397 D44 0.39629 -0.00199 0.00000 0.11216 0.11270 0.50899 D45 0.50531 -0.00033 0.00000 0.14611 0.14510 0.65041 D46 2.70991 0.00025 0.00000 0.14319 0.14560 2.85550 D47 -1.23230 -0.00325 0.00000 0.16386 0.16551 -1.06679 D48 -2.93270 -0.00170 0.00000 0.12427 0.12417 -2.80854 D49 -2.82368 -0.00004 0.00000 0.15822 0.15656 -2.66712 D50 -0.61908 0.00054 0.00000 0.15531 0.15706 -0.46202 D51 1.72190 -0.00296 0.00000 0.17597 0.17697 1.89887 D52 -0.21602 0.00214 0.00000 -0.14577 -0.14476 -0.36078 D53 -2.54938 -0.00153 0.00000 -0.12490 -0.12432 -2.67371 D54 1.38582 0.00195 0.00000 -0.14853 -0.14737 1.23844 Item Value Threshold Converged? Maximum Force 0.002298 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.221019 0.001800 NO RMS Displacement 0.060668 0.001200 NO Predicted change in Energy= 3.540331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118791 -0.345203 -0.225398 2 1 0 0.031333 -1.281367 0.300024 3 6 0 1.245872 -0.145936 -0.920324 4 1 0 1.499843 0.466444 -1.740121 5 6 0 -1.020635 0.574827 -0.106657 6 1 0 -0.818182 1.535860 0.330875 7 1 0 -1.965395 0.150618 0.184697 8 1 0 1.964005 -0.950216 -0.795987 9 1 0 2.105796 2.621049 -1.133471 10 6 0 1.191792 2.048959 -1.059997 11 1 0 1.051196 1.653387 -0.096021 12 6 0 0.225457 2.292979 -1.960615 13 1 0 0.361678 3.085117 -2.677130 14 6 0 -0.910724 1.385663 -2.148821 15 1 0 -1.804831 1.708442 -2.673399 16 1 0 -0.608724 0.401437 -2.462569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077088 0.000000 3 C 1.339008 2.062416 0.000000 4 H 2.204646 3.061627 1.054314 0.000000 5 C 1.469302 2.171977 2.513684 3.005456 0.000000 6 H 2.173881 2.942685 2.941811 3.287235 1.075177 7 H 2.181249 2.459838 3.408996 3.976499 1.075830 8 H 2.023963 2.246357 1.085376 1.764586 3.421843 9 H 3.683944 4.646198 2.905358 2.318949 3.875042 10 C 2.753162 3.779867 2.199999 1.749805 2.824316 11 H 2.209181 3.132052 1.988702 2.076820 2.335785 12 C 3.159488 4.233689 2.841085 2.238059 2.818148 13 H 4.223397 5.295164 3.782574 3.005137 3.849634 14 C 2.784844 3.741305 2.916489 2.612055 2.199994 15 H 3.729678 4.599098 3.977284 3.651635 2.913454 16 H 2.468134 3.297488 2.473392 2.229846 2.397928 6 7 8 9 10 6 H 0.000000 7 H 1.804539 0.000000 8 H 3.897557 4.196875 0.000000 9 H 3.445518 4.941174 3.589977 0.000000 10 C 2.497557 3.888546 3.108225 1.080782 0.000000 11 H 1.921101 3.381855 2.846387 1.767726 1.051425 12 C 2.629323 3.740576 3.859693 2.080258 1.343303 13 H 3.583345 4.713450 4.731814 2.374908 2.092327 14 C 2.485964 2.843057 3.943420 3.414163 2.458877 15 H 3.166847 3.259035 4.979686 4.300841 3.420347 16 H 3.022270 2.985211 3.350134 3.749907 2.814853 11 12 13 14 15 11 H 0.000000 12 C 2.137203 0.000000 13 H 3.031075 1.076769 0.000000 14 C 2.852157 1.466135 2.187752 0.000000 15 H 3.847441 2.229757 2.566907 1.085724 0.000000 16 H 3.150122 2.127381 2.861792 1.076263 1.784204 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 -1.556999 0.006490 -0.043995 2 1 0 -2.627390 0.078909 -0.139585 3 6 0 -0.979641 -1.094728 -0.540903 4 1 0 -0.006191 -1.320865 -0.876814 5 6 0 -0.886065 1.135999 0.613958 6 1 0 -0.339119 0.912427 1.512219 7 1 0 -1.416783 2.071298 0.645028 8 1 0 -1.700252 -1.812947 -0.918955 9 1 0 1.434826 -1.960020 0.823915 10 6 0 0.906352 -1.046536 0.590778 11 1 0 0.031673 -0.940196 1.164470 12 6 0 1.601352 -0.048349 0.020636 13 1 0 2.662286 -0.161602 -0.124359 14 6 0 0.941327 1.098659 -0.610466 15 1 0 1.489253 2.010170 -0.828922 16 1 0 0.313739 0.813615 -1.437040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8961968 3.3515559 2.5000747 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 229.2739350293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.497063128 A.U. after 14 cycles Convg = 0.6603D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004545082 0.004202140 0.000638009 2 1 0.001935730 0.001785475 0.002578840 3 6 0.009228035 -0.102409932 0.002532756 4 1 -0.004436265 -0.010680215 -0.001280660 5 6 0.003468576 0.023265299 -0.068884083 6 1 -0.002082787 -0.001690171 0.003139597 7 1 0.000365415 -0.000416238 -0.001515442 8 1 0.003663120 0.003255155 0.000806918 9 1 -0.000341038 -0.000056101 -0.001042320 10 6 -0.004989099 0.106387900 0.002746471 11 1 0.000228627 0.001473831 0.000123764 12 6 0.000119950 -0.001807678 -0.002623527 13 1 0.002250970 -0.003010310 -0.002598435 14 6 -0.008737282 -0.026589308 0.060145519 15 1 0.004503196 0.005060752 0.009027878 16 1 -0.000632068 0.001229401 -0.003795284 ------------------------------------------------------------------- Cartesian Forces: Max 0.106387900 RMS 0.025835835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044434625 RMS 0.007540000 Search for a saddle point. Step number 51 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 50 51 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00050 0.00295 0.00699 0.01275 0.01448 Eigenvalues --- 0.01751 0.02010 0.02038 0.02256 0.02624 Eigenvalues --- 0.02778 0.02799 0.03416 0.03634 0.04094 Eigenvalues --- 0.04912 0.05408 0.06605 0.07231 0.07606 Eigenvalues --- 0.08034 0.09099 0.09239 0.10474 0.11950 Eigenvalues --- 0.12232 0.19827 0.25375 0.28234 0.32591 Eigenvalues --- 0.34228 0.37874 0.39020 0.39405 0.40007 Eigenvalues --- 0.40263 0.40377 0.40461 0.49100 0.53921 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D22 D29 D28 A13 1 0.29003 0.28243 -0.26977 -0.20559 -0.19869 R9 D4 D3 D15 D27 1 0.19060 0.17913 0.17704 -0.16800 0.16178 RFO step: Lambda0=3.105622421D-03 Lambda=-9.92612065D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.05657505 RMS(Int)= 0.00304077 Iteration 2 RMS(Cart)= 0.00250134 RMS(Int)= 0.00142300 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00142300 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142300 Iteration 1 RMS(Cart)= 0.00007228 RMS(Int)= 0.00008175 Iteration 2 RMS(Cart)= 0.00003744 RMS(Int)= 0.00009139 Iteration 3 RMS(Cart)= 0.00001939 RMS(Int)= 0.00010263 Iteration 4 RMS(Cart)= 0.00001005 RMS(Int)= 0.00010964 Iteration 5 RMS(Cart)= 0.00000521 RMS(Int)= 0.00011354 Iteration 6 RMS(Cart)= 0.00000270 RMS(Int)= 0.00011562 Iteration 7 RMS(Cart)= 0.00000140 RMS(Int)= 0.00011672 Iteration 8 RMS(Cart)= 0.00000073 RMS(Int)= 0.00011729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03540 -0.00045 0.00000 0.00101 0.00101 2.03641 R2 2.53036 -0.00123 0.00000 -0.00401 -0.00321 2.52715 R3 2.77658 0.00047 0.00000 0.01163 0.01358 2.79016 R4 7.04807 0.00263 0.00000 0.06913 0.06739 7.11546 R5 1.99236 0.00821 0.00000 -0.00709 -0.00553 1.98684 R6 2.05106 0.00010 0.00000 0.00085 0.00085 2.05191 R7 4.15740 0.04443 0.00000 0.00000 0.00000 4.15740 R8 3.75810 0.02253 0.00000 0.06805 0.06918 3.82728 R9 3.30665 0.02451 0.00000 -0.05433 -0.05132 3.25534 R10 4.22932 0.00637 0.00000 0.03330 0.03293 4.26225 R11 2.03179 -0.00063 0.00000 0.00127 0.00127 2.03306 R12 2.03302 0.00930 0.00000 -0.00294 -0.00174 2.03129 R13 4.15739 -0.02866 0.00000 0.00000 0.00000 4.15738 R14 5.50563 -0.01787 0.00000 -0.03101 -0.02971 5.47592 R15 5.37260 -0.01439 0.00000 -0.04257 -0.04305 5.32955 R16 2.04238 -0.00025 0.00000 -0.00128 -0.00128 2.04110 R17 1.98691 0.00313 0.00000 -0.00236 -0.00306 1.98385 R18 2.53847 -0.00771 0.00000 -0.01138 -0.01155 2.52692 R19 2.03480 -0.00020 0.00000 0.00098 0.00098 2.03578 R20 2.77059 0.00224 0.00000 0.01562 0.01436 2.78496 R21 2.05172 0.00483 0.00000 -0.00708 -0.00603 2.04569 R22 2.03384 -0.00020 0.00000 0.00345 0.00345 2.03730 A1 2.03853 -0.00283 0.00000 -0.01427 -0.01274 2.02579 A2 2.02846 0.00295 0.00000 -0.01581 -0.01664 2.01182 A3 2.42933 0.00116 0.00000 -0.02988 -0.02975 2.39958 A4 2.21618 -0.00012 0.00000 0.02998 0.02918 2.24536 A5 1.58235 0.00543 0.00000 0.05570 0.05368 1.63603 A6 2.33608 -0.01246 0.00000 0.00321 0.00085 2.33693 A7 1.96838 0.00792 0.00000 0.00138 -0.00033 1.96805 A8 1.73223 -0.00349 0.00000 -0.02543 -0.02616 1.70607 A9 1.40720 0.00349 0.00000 -0.03184 -0.03130 1.37590 A10 1.93917 0.00494 0.00000 -0.00461 -0.00053 1.93864 A11 1.39017 -0.01128 0.00000 -0.03154 -0.03085 1.35932 A12 2.43848 -0.00212 0.00000 0.06627 0.06592 2.50440 A13 2.32916 -0.00071 0.00000 0.09105 0.08941 2.41857 A14 1.99706 0.00739 0.00000 0.00867 0.00644 2.00350 A15 2.03371 0.00009 0.00000 0.00005 -0.00165 2.03206 A16 2.04428 -0.00640 0.00000 -0.02013 -0.01797 2.02631 A17 1.68809 0.00785 0.00000 0.02388 0.02376 1.71184 A18 1.99062 -0.00103 0.00000 -0.00396 -0.00467 1.98595 A19 1.60971 -0.00079 0.00000 0.04512 0.04455 1.65426 A20 1.63224 -0.00250 0.00000 0.00885 0.00853 1.64077 A21 1.72707 0.00380 0.00000 -0.01866 -0.01770 1.70937 A22 2.10788 0.00190 0.00000 -0.09223 -0.09198 2.01590 A23 1.81469 -0.00636 0.00000 0.02427 0.02328 1.83797 A24 1.87907 0.00570 0.00000 -0.11261 -0.11316 1.76591 A25 1.61045 -0.01299 0.00000 0.02722 0.02779 1.63824 A26 1.95472 0.00051 0.00000 0.00636 0.00776 1.96248 A27 2.05627 0.00496 0.00000 0.01274 0.01131 2.06758 A28 2.19794 -0.00060 0.00000 -0.00603 -0.00621 2.19173 A29 2.20671 0.00233 0.00000 -0.09976 -0.09834 2.10837 A30 1.51963 -0.00514 0.00000 0.09088 0.08950 1.60913 A31 2.08147 -0.00493 0.00000 0.00806 0.00693 2.08841 A32 2.13072 0.00519 0.00000 0.00006 -0.00252 2.12820 A33 2.05769 -0.00008 0.00000 -0.01063 -0.00722 2.05047 A34 1.71898 0.00451 0.00000 0.01454 0.01221 1.73119 A35 1.51835 -0.00070 0.00000 0.03195 0.03221 1.55056 A36 2.03862 0.00598 0.00000 0.03532 0.03167 2.07030 A37 1.79284 0.00307 0.00000 -0.01158 -0.00968 1.78316 A38 1.51687 -0.00101 0.00000 -0.00418 -0.00400 1.51287 A39 2.11323 -0.01035 0.00000 -0.01231 -0.00878 2.10445 A40 1.96698 0.00254 0.00000 -0.00524 -0.00636 1.96062 A41 1.94132 0.00330 0.00000 0.00240 0.00025 1.94157 A42 0.43810 -0.00484 0.00000 -0.01268 -0.00997 0.42813 D1 2.73551 0.00455 0.00000 0.01454 0.01432 2.74984 D2 -0.07274 0.00106 0.00000 0.01557 0.01454 -0.05819 D3 -2.77883 -0.00088 0.00000 -0.06360 -0.06349 -2.84232 D4 -2.40046 -0.00097 0.00000 -0.07118 -0.07057 -2.47103 D5 -0.39957 0.00576 0.00000 0.03236 0.03173 -0.36784 D6 3.07536 0.00227 0.00000 0.03339 0.03194 3.10731 D7 0.36928 0.00033 0.00000 -0.04579 -0.04609 0.32319 D8 0.74764 0.00024 0.00000 -0.05337 -0.05317 0.69447 D9 0.14138 -0.00004 0.00000 0.01361 0.01346 0.15484 D10 -2.66687 -0.00352 0.00000 0.01464 0.01368 -2.65320 D11 0.91022 -0.00547 0.00000 -0.06453 -0.06436 0.84587 D12 1.28859 -0.00556 0.00000 -0.07212 -0.07143 1.21715 D13 2.08724 -0.00397 0.00000 -0.02002 -0.02033 2.06691 D14 -0.35858 0.00664 0.00000 0.01501 0.01413 -0.34446 D15 -2.52238 -0.00081 0.00000 0.04326 0.04225 -2.48013 D16 -1.06083 -0.00519 0.00000 -0.03775 -0.03761 -1.09843 D17 2.77653 0.00542 0.00000 -0.00271 -0.00315 2.77338 D18 0.61274 -0.00203 0.00000 0.02554 0.02498 0.63771 D19 -2.76853 -0.00467 0.00000 0.12150 0.12355 -2.64498 D20 -0.41772 0.00014 0.00000 0.15075 0.15158 -0.26614 D21 0.44343 0.00077 0.00000 -0.10183 -0.10147 0.34196 D22 -3.02745 0.00470 0.00000 -0.10204 -0.10166 -3.12912 D23 -0.71040 0.00044 0.00000 -0.01570 -0.01613 -0.72653 D24 2.64022 0.00599 0.00000 0.03368 0.03338 2.67360 D25 -1.28574 0.00830 0.00000 -0.00820 -0.00795 -1.29369 D26 0.14407 -0.00154 0.00000 -0.03602 -0.03885 0.10522 D27 2.50130 0.00077 0.00000 -0.07790 -0.08018 2.42112 D28 3.05231 0.00325 0.00000 0.10020 0.10348 -3.12740 D29 -1.08427 -0.00024 0.00000 0.12151 0.12269 -0.96158 D30 -1.34452 -0.00188 0.00000 0.07953 0.08013 -1.26440 D31 0.61918 0.00062 0.00000 0.07877 0.07893 0.69811 D32 0.69817 -0.00109 0.00000 0.08893 0.08960 0.78777 D33 2.66187 0.00140 0.00000 0.08817 0.08840 2.75027 D34 -2.45555 -0.00341 0.00000 0.13790 0.13883 -2.31672 D35 0.50779 -0.00227 0.00000 0.12020 0.12033 0.62812 D36 -0.07023 -0.00264 0.00000 0.04016 0.04002 -0.03021 D37 2.89311 -0.00150 0.00000 0.02246 0.02152 2.91463 D38 2.63288 0.01129 0.00000 0.07882 0.08013 2.71302 D39 -0.68696 0.01243 0.00000 0.06112 0.06163 -0.62533 D40 1.20181 -0.00075 0.00000 -0.07754 -0.07965 1.12216 D41 1.34323 0.00094 0.00000 -0.10837 -0.11192 1.23132 D42 -2.73486 0.00142 0.00000 -0.10033 -0.10112 -2.83598 D43 -0.37397 -0.00226 0.00000 -0.11781 -0.11899 -0.49296 D44 0.50899 -0.00198 0.00000 -0.12595 -0.12449 0.38450 D45 0.65041 -0.00030 0.00000 -0.15677 -0.15675 0.49366 D46 2.85550 0.00019 0.00000 -0.14873 -0.14596 2.70955 D47 -1.06679 -0.00349 0.00000 -0.16622 -0.16382 -1.23062 D48 -2.80854 -0.00134 0.00000 -0.14162 -0.14123 -2.94977 D49 -2.66712 0.00035 0.00000 -0.17244 -0.17349 -2.84061 D50 -0.46202 0.00083 0.00000 -0.16440 -0.16270 -0.62472 D51 1.89887 -0.00285 0.00000 -0.18188 -0.18057 1.71830 D52 -0.36078 0.00193 0.00000 0.11892 0.11950 -0.24128 D53 -2.67371 -0.00100 0.00000 0.09016 0.09109 -2.58261 D54 1.23844 0.00281 0.00000 0.11032 0.11135 1.34980 Item Value Threshold Converged? Maximum Force 0.004719 0.000450 NO RMS Force 0.001536 0.000300 NO Maximum Displacement 0.204939 0.001800 NO RMS Displacement 0.056631 0.001200 NO Predicted change in Energy=-3.606201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148410 -0.335014 -0.229352 2 1 0 0.043485 -1.287459 0.263710 3 6 0 1.296806 -0.136066 -0.885097 4 1 0 1.586890 0.499250 -1.671001 5 6 0 -1.014035 0.567573 -0.110674 6 1 0 -0.842611 1.506341 0.386096 7 1 0 -1.948256 0.103773 0.149241 8 1 0 1.992829 -0.961962 -0.773462 9 1 0 2.108006 2.571855 -1.133988 10 6 0 1.163646 2.052989 -1.059215 11 1 0 0.976889 1.698483 -0.088883 12 6 0 0.237468 2.276815 -1.997392 13 1 0 0.437063 2.983551 -2.785580 14 6 0 -0.952670 1.419129 -2.138248 15 1 0 -1.857228 1.802746 -2.592654 16 1 0 -0.709421 0.440057 -2.518416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077623 0.000000 3 C 1.337310 2.053359 0.000000 4 H 2.200812 3.052464 1.051389 0.000000 5 C 1.476491 2.167869 2.536696 3.033826 0.000000 6 H 2.179790 2.933507 2.981700 3.338915 1.075850 7 H 2.175287 2.432213 3.414353 3.995865 1.074911 8 H 2.022622 2.231953 1.085824 1.762244 3.438021 9 H 3.620534 4.594574 2.837750 2.203551 3.848565 10 C 2.724322 3.763441 2.200002 1.722650 2.801514 11 H 2.200277 3.148240 2.025308 2.076863 2.289806 12 C 3.155241 4.225431 2.860313 2.255484 2.836807 13 H 4.198868 5.262566 3.752732 2.955695 3.885583 14 C 2.816607 3.753311 3.008182 2.741142 2.199993 15 H 3.765341 4.617455 4.077091 3.796116 2.897732 16 H 2.564454 3.360269 2.650395 2.448399 2.430282 6 7 8 9 10 6 H 0.000000 7 H 1.801595 0.000000 8 H 3.934057 4.185608 0.000000 9 H 3.485988 4.918471 3.554026 0.000000 10 C 2.532353 3.865713 3.139924 1.080106 0.000000 11 H 1.890265 3.340101 2.928950 1.770437 1.049808 12 C 2.727860 3.756000 3.881877 2.081208 1.337191 13 H 3.725486 4.753529 4.694262 2.385225 2.091460 14 C 2.528247 2.820276 4.025940 3.421265 2.458634 15 H 3.160737 3.226885 5.077008 4.294452 3.397019 16 H 3.096917 2.960439 3.508942 3.794615 2.870400 11 12 13 14 15 11 H 0.000000 12 C 2.126880 0.000000 13 H 3.035619 1.077290 0.000000 14 C 2.828627 1.473735 2.190391 0.000000 15 H 3.783115 2.228639 2.587526 1.082531 0.000000 16 H 3.214018 2.131138 2.802707 1.078091 1.783226 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 -1.547266 0.056974 -0.063715 2 1 0 -2.605495 0.200361 -0.208161 3 6 0 -1.043033 -1.095528 -0.517462 4 1 0 -0.080090 -1.408691 -0.800461 5 6 0 -0.842434 1.178742 0.588107 6 1 0 -0.369641 0.964382 1.530428 7 1 0 -1.340732 2.130754 0.559704 8 1 0 -1.803422 -1.755818 -0.923465 9 1 0 1.282688 -2.021566 0.819063 10 6 0 0.846832 -1.056087 0.608088 11 1 0 0.002925 -0.859231 1.200680 12 6 0 1.601474 -0.135588 -0.001236 13 1 0 2.626889 -0.361419 -0.242227 14 6 0 1.021907 1.091179 -0.576597 15 1 0 1.626516 1.980676 -0.699542 16 1 0 0.435485 0.892394 -1.459135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8452811 3.3546106 2.4631346 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 228.6345261683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.500441654 A.U. after 14 cycles Convg = 0.5720D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002491843 0.001119610 -0.000440852 2 1 0.001905990 0.001850019 0.003209861 3 6 0.008234337 -0.102944673 0.003938245 4 1 -0.001735060 -0.009894128 -0.001056355 5 6 0.003839410 0.028909190 -0.073924540 6 1 -0.002238769 -0.001618463 0.003064908 7 1 -0.000525450 -0.000062641 -0.001940833 8 1 0.003125688 0.002718183 0.001706760 9 1 -0.000394190 -0.000235797 -0.001194762 10 6 -0.007608076 0.108482972 -0.003564395 11 1 -0.000255430 0.001188072 0.001111710 12 6 0.000009269 0.000209231 0.001114381 13 1 0.001782025 -0.002560632 -0.001573992 14 6 -0.005727123 -0.032489191 0.065039320 15 1 0.002644605 0.004211129 0.007530519 16 1 -0.000565385 0.001117120 -0.003019975 ------------------------------------------------------------------- Cartesian Forces: Max 0.108482972 RMS 0.026783077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046058134 RMS 0.007908060 Search for a saddle point. Step number 52 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 43 46 48 50 51 52 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00139 0.00327 0.00846 0.01268 0.01404 Eigenvalues --- 0.01647 0.01953 0.02062 0.02359 0.02624 Eigenvalues --- 0.02691 0.02770 0.03467 0.03626 0.04047 Eigenvalues --- 0.04914 0.05454 0.06613 0.07254 0.07625 Eigenvalues --- 0.08245 0.09128 0.09297 0.10667 0.12295 Eigenvalues --- 0.12499 0.20113 0.26045 0.28353 0.32627 Eigenvalues --- 0.34356 0.38177 0.39027 0.39509 0.40027 Eigenvalues --- 0.40284 0.40390 0.40462 0.48906 0.54674 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D21 D22 D28 D19 1 0.26507 -0.26195 -0.25561 0.21672 0.17085 D50 A24 D51 A13 D3 1 -0.16684 -0.16663 -0.16585 0.16578 -0.15965 RFO step: Lambda0=2.127006128D-03 Lambda=-8.04836337D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.05397122 RMS(Int)= 0.00295670 Iteration 2 RMS(Cart)= 0.00226290 RMS(Int)= 0.00142670 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00142670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00142670 Iteration 1 RMS(Cart)= 0.00011311 RMS(Int)= 0.00012877 Iteration 2 RMS(Cart)= 0.00005958 RMS(Int)= 0.00014389 Iteration 3 RMS(Cart)= 0.00003145 RMS(Int)= 0.00016196 Iteration 4 RMS(Cart)= 0.00001664 RMS(Int)= 0.00017351 Iteration 5 RMS(Cart)= 0.00000883 RMS(Int)= 0.00018008 Iteration 6 RMS(Cart)= 0.00000470 RMS(Int)= 0.00018370 Iteration 7 RMS(Cart)= 0.00000250 RMS(Int)= 0.00018565 Iteration 8 RMS(Cart)= 0.00000134 RMS(Int)= 0.00018671 Iteration 9 RMS(Cart)= 0.00000072 RMS(Int)= 0.00018727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03641 -0.00035 0.00000 0.00078 0.00078 2.03719 R2 2.52715 -0.00291 0.00000 -0.00497 -0.00404 2.52311 R3 2.79016 0.00099 0.00000 0.01268 0.01416 2.80432 R4 7.11546 0.00302 0.00000 0.04369 0.04226 7.15772 R5 1.98684 0.00972 0.00000 -0.00614 -0.00365 1.98319 R6 2.05191 0.00011 0.00000 0.00213 0.00213 2.05404 R7 4.15740 0.04606 0.00000 0.00000 0.00000 4.15740 R8 3.82728 0.02240 0.00000 0.05780 0.05880 3.88608 R9 3.25534 0.02465 0.00000 -0.04754 -0.04298 3.21236 R10 4.26225 0.00634 0.00000 0.07429 0.07390 4.33615 R11 2.03306 -0.00035 0.00000 0.00126 0.00126 2.03432 R12 2.03129 0.01069 0.00000 -0.00060 0.00063 2.03192 R13 4.15738 -0.03231 0.00000 0.00000 0.00001 4.15739 R14 5.47592 -0.01898 0.00000 -0.04040 -0.03962 5.43630 R15 5.32955 -0.01613 0.00000 -0.05357 -0.05436 5.27519 R16 2.04110 -0.00038 0.00000 -0.00139 -0.00139 2.03972 R17 1.98385 0.00330 0.00000 -0.00132 -0.00203 1.98182 R18 2.52692 -0.01014 0.00000 -0.01439 -0.01390 2.51303 R19 2.03578 -0.00020 0.00000 0.00108 0.00108 2.03686 R20 2.78496 0.00352 0.00000 0.01425 0.01334 2.79829 R21 2.04569 0.00755 0.00000 -0.00133 -0.00024 2.04545 R22 2.03730 -0.00008 0.00000 0.00313 0.00313 2.04043 A1 2.02579 -0.00246 0.00000 -0.00796 -0.00665 2.01914 A2 2.01182 0.00331 0.00000 -0.01842 -0.01900 1.99281 A3 2.39958 0.00065 0.00000 -0.03699 -0.03672 2.36286 A4 2.24536 -0.00087 0.00000 0.02640 0.02568 2.27104 A5 1.63603 0.00567 0.00000 0.05887 0.05690 1.69293 A6 2.33693 -0.01173 0.00000 0.01877 0.01611 2.35303 A7 1.96805 0.00707 0.00000 -0.01284 -0.01544 1.95261 A8 1.70607 -0.00300 0.00000 -0.02107 -0.02175 1.68431 A9 1.37590 0.00365 0.00000 -0.01715 -0.01653 1.35938 A10 1.93864 0.00501 0.00000 -0.00466 0.00101 1.93966 A11 1.35932 -0.01168 0.00000 -0.03278 -0.03219 1.32713 A12 2.50440 -0.00225 0.00000 0.07411 0.07387 2.57827 A13 2.41857 -0.00074 0.00000 0.08495 0.08297 2.50154 A14 2.00350 0.00677 0.00000 -0.01917 -0.02215 1.98134 A15 2.03206 0.00022 0.00000 0.00320 0.00177 2.03383 A16 2.02631 -0.00691 0.00000 -0.00865 -0.00693 2.01938 A17 1.71184 0.00842 0.00000 0.01770 0.01721 1.72905 A18 1.98595 -0.00156 0.00000 -0.00880 -0.00904 1.97691 A19 1.65426 -0.00097 0.00000 0.04295 0.04304 1.69730 A20 1.64077 -0.00271 0.00000 0.00911 0.00875 1.64952 A21 1.70937 0.00383 0.00000 -0.02879 -0.02802 1.68135 A22 2.01590 0.00253 0.00000 -0.08548 -0.08490 1.93100 A23 1.83797 -0.00636 0.00000 0.02568 0.02409 1.86205 A24 1.76591 0.00594 0.00000 -0.12433 -0.12427 1.64164 A25 1.63824 -0.01393 0.00000 0.01710 0.01661 1.65485 A26 1.96248 0.00024 0.00000 0.00772 0.00862 1.97110 A27 2.06758 0.00483 0.00000 0.00512 0.00397 2.07155 A28 2.19173 -0.00056 0.00000 -0.00098 -0.00100 2.19073 A29 2.10837 0.00231 0.00000 -0.09124 -0.08927 2.01910 A30 1.60913 -0.00612 0.00000 0.09056 0.08888 1.69800 A31 2.08841 -0.00480 0.00000 0.00275 0.00065 2.08905 A32 2.12820 0.00463 0.00000 -0.00172 -0.00212 2.12608 A33 2.05047 0.00034 0.00000 -0.00577 -0.00378 2.04669 A34 1.73119 0.00442 0.00000 0.00368 0.00190 1.73309 A35 1.55056 -0.00089 0.00000 0.03718 0.03762 1.58818 A36 2.07030 0.00633 0.00000 0.02135 0.01887 2.08917 A37 1.78316 0.00298 0.00000 -0.02238 -0.02083 1.76232 A38 1.51287 -0.00122 0.00000 0.00634 0.00644 1.51931 A39 2.10445 -0.01036 0.00000 -0.00051 0.00110 2.10555 A40 1.96062 0.00263 0.00000 -0.00423 -0.00502 1.95559 A41 1.94157 0.00305 0.00000 0.00126 0.00082 1.94239 A42 0.42813 -0.00487 0.00000 0.00175 0.00365 0.43178 D1 2.74984 0.00467 0.00000 0.02133 0.02253 2.77237 D2 -0.05819 0.00144 0.00000 0.01841 0.01685 -0.04135 D3 -2.84232 -0.00037 0.00000 -0.06714 -0.06690 -2.90921 D4 -2.47103 -0.00047 0.00000 -0.06565 -0.06476 -2.53579 D5 -0.36784 0.00571 0.00000 0.02003 0.02089 -0.34696 D6 3.10731 0.00249 0.00000 0.01711 0.01521 3.12251 D7 0.32319 0.00068 0.00000 -0.06844 -0.06854 0.25465 D8 0.69447 0.00058 0.00000 -0.06695 -0.06641 0.62807 D9 0.15484 0.00007 0.00000 0.02066 0.02149 0.17633 D10 -2.65320 -0.00315 0.00000 0.01773 0.01581 -2.63738 D11 0.84587 -0.00496 0.00000 -0.06781 -0.06793 0.77793 D12 1.21715 -0.00506 0.00000 -0.06633 -0.06580 1.15135 D13 2.06691 -0.00404 0.00000 -0.01201 -0.01209 2.05483 D14 -0.34446 0.00727 0.00000 0.01006 0.00972 -0.33473 D15 -2.48013 -0.00065 0.00000 0.04700 0.04691 -2.43322 D16 -1.09843 -0.00514 0.00000 -0.01060 -0.01033 -1.10876 D17 2.77338 0.00616 0.00000 0.01147 0.01148 2.78486 D18 0.63771 -0.00176 0.00000 0.04841 0.04867 0.68638 D19 -2.64498 -0.00513 0.00000 0.12367 0.12531 -2.51967 D20 -0.26614 0.00026 0.00000 0.15957 0.15956 -0.10658 D21 0.34196 0.00096 0.00000 -0.11803 -0.11720 0.22476 D22 -3.12912 0.00449 0.00000 -0.11637 -0.11386 3.04021 D23 -0.72653 0.00029 0.00000 -0.03641 -0.03488 -0.76141 D24 2.67360 0.00576 0.00000 0.05162 0.05253 2.72613 D25 -1.29369 0.00872 0.00000 0.01236 0.01301 -1.28068 D26 0.10522 -0.00124 0.00000 -0.02811 -0.03165 0.07357 D27 2.42112 0.00171 0.00000 -0.06738 -0.07118 2.34994 D28 -3.12740 0.00354 0.00000 0.12216 0.12516 -3.00223 D29 -0.96158 0.00044 0.00000 0.14146 0.14155 -0.82003 D30 -1.26440 -0.00296 0.00000 0.06141 0.06218 -1.20222 D31 0.69811 -0.00024 0.00000 0.06349 0.06381 0.76192 D32 0.78777 -0.00151 0.00000 0.07643 0.07720 0.86497 D33 2.75027 0.00121 0.00000 0.07850 0.07883 2.82910 D34 -2.31672 -0.00475 0.00000 0.12581 0.12625 -2.19047 D35 0.62812 -0.00373 0.00000 0.09656 0.09632 0.72444 D36 -0.03021 -0.00324 0.00000 0.03406 0.03360 0.00340 D37 2.91463 -0.00222 0.00000 0.00482 0.00368 2.91831 D38 2.71302 0.01095 0.00000 0.07278 0.07359 2.78660 D39 -0.62533 0.01197 0.00000 0.04353 0.04366 -0.58167 D40 1.12216 -0.00030 0.00000 -0.07726 -0.07930 1.04286 D41 1.23132 0.00163 0.00000 -0.10282 -0.10600 1.12532 D42 -2.83598 0.00204 0.00000 -0.11508 -0.11686 -2.95284 D43 -0.49296 -0.00165 0.00000 -0.11878 -0.12039 -0.61335 D44 0.38450 -0.00194 0.00000 -0.10096 -0.09961 0.28489 D45 0.49366 -0.00002 0.00000 -0.12652 -0.12632 0.36735 D46 2.70955 0.00040 0.00000 -0.13878 -0.13717 2.57238 D47 -1.23062 -0.00329 0.00000 -0.14248 -0.14071 -1.37132 D48 -2.94977 -0.00151 0.00000 -0.12869 -0.12837 -3.07814 D49 -2.84061 0.00041 0.00000 -0.15425 -0.15508 -2.99569 D50 -0.62472 0.00083 0.00000 -0.16651 -0.16593 -0.79066 D51 1.71830 -0.00286 0.00000 -0.17021 -0.16947 1.54882 D52 -0.24128 0.00197 0.00000 0.11281 0.11226 -0.12902 D53 -2.58261 -0.00125 0.00000 0.10534 0.10539 -2.47722 D54 1.34980 0.00250 0.00000 0.11124 0.11129 1.46108 Item Value Threshold Converged? Maximum Force 0.003948 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.197950 0.001800 NO RMS Displacement 0.053863 0.001200 NO Predicted change in Energy=-1.940434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174308 -0.327876 -0.242292 2 1 0 0.047035 -1.296493 0.213494 3 6 0 1.346509 -0.122629 -0.847685 4 1 0 1.691641 0.537252 -1.587150 5 6 0 -1.005328 0.563469 -0.115128 6 1 0 -0.860310 1.477471 0.434830 7 1 0 -1.936512 0.075336 0.110208 8 1 0 2.011490 -0.975990 -0.742643 9 1 0 2.105461 2.525291 -1.150174 10 6 0 1.136950 2.056638 -1.064204 11 1 0 0.921198 1.740340 -0.087860 12 6 0 0.241434 2.260473 -2.025955 13 1 0 0.495641 2.881749 -2.869266 14 6 0 -0.991317 1.446687 -2.130001 15 1 0 -1.908173 1.880182 -2.508226 16 1 0 -0.802756 0.480161 -2.572864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078035 0.000000 3 C 1.335172 2.047607 0.000000 4 H 2.204402 3.051175 1.049460 0.000000 5 C 1.483983 2.162156 2.557051 3.072650 0.000000 6 H 2.188196 2.926967 3.012509 3.388933 1.076514 7 H 2.177705 2.413927 3.425636 4.032107 1.075246 8 H 2.011379 2.208168 1.086950 1.762214 3.444547 9 H 3.562888 4.550027 2.771099 2.077136 3.820612 10 C 2.699653 3.750189 2.199999 1.699908 2.778426 11 H 2.204362 3.174481 2.056423 2.070959 2.257714 12 C 3.144123 4.207723 2.879008 2.294590 2.843501 13 H 4.160041 5.211753 3.719819 2.927611 3.900335 14 C 2.840985 3.754355 3.093948 2.884444 2.199996 15 H 3.787704 4.617560 4.166725 3.951012 2.876765 16 H 2.653138 3.412101 2.821159 2.682705 2.467477 6 7 8 9 10 6 H 0.000000 7 H 1.797101 0.000000 8 H 3.956406 4.173652 0.000000 9 H 3.522210 4.891666 3.526171 0.000000 10 C 2.563510 3.840699 3.172547 1.079371 0.000000 11 H 1.875120 3.313303 2.999321 1.774017 1.048733 12 C 2.807560 3.752528 3.905725 2.076469 1.329836 13 H 3.837662 4.761154 4.658592 2.381987 2.085746 14 C 2.568359 2.791511 4.100119 3.422497 2.457129 15 H 3.149884 3.180325 5.161275 4.285992 3.374775 16 H 3.169253 2.940776 3.659244 3.829404 2.919554 11 12 13 14 15 11 H 0.000000 12 C 2.118686 0.000000 13 H 3.036467 1.077859 0.000000 14 C 2.813234 1.480792 2.194758 0.000000 15 H 3.725999 2.235624 2.629032 1.082404 0.000000 16 H 3.276479 2.135170 2.746146 1.079748 1.784989 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 -1.532912 0.118592 -0.085993 2 1 0 -2.569559 0.342462 -0.279390 3 6 0 -1.116094 -1.084774 -0.487061 4 1 0 -0.181797 -1.507677 -0.709795 5 6 0 -0.784938 1.220551 0.568553 6 1 0 -0.381651 1.014279 1.545125 7 1 0 -1.228956 2.196670 0.489855 8 1 0 -1.924098 -1.670429 -0.917871 9 1 0 1.130472 -2.077400 0.796147 10 6 0 0.786879 -1.070021 0.616784 11 1 0 -0.019983 -0.798296 1.229140 12 6 0 1.591704 -0.224995 -0.020909 13 1 0 2.563498 -0.557190 -0.348082 14 6 0 1.103838 1.069417 -0.549331 15 1 0 1.754799 1.933688 -0.579030 16 1 0 0.566409 0.951271 -1.478345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8016267 3.3617498 2.4324740 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 228.1293072272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.502486649 A.U. after 14 cycles Convg = 0.4214D-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 -0.003400144 0.001153534 0.000843717 2 1 0.002272181 0.001584834 0.003061760 3 6 0.009098076 -0.104424179 0.005589374 4 1 0.000512534 -0.009371124 -0.000064146 5 6 0.002091371 0.033050319 -0.078530424 6 1 -0.002033415 -0.001849970 0.002488374 7 1 0.000084530 -0.000451120 -0.002050148 8 1 0.003492224 0.003001337 0.001225527 9 1 -0.000365906 0.000516441 -0.000405023 10 6 -0.008103439 0.108875761 -0.007426353 11 1 -0.000611046 0.000958705 0.002185515 12 6 -0.001502104 -0.000050288 0.000065886 13 1 0.001024865 -0.002139765 -0.001024151 14 6 -0.004654625 -0.035748153 0.069246269 15 1 0.002994676 0.003450421 0.006957856 16 1 -0.000899777 0.001443248 -0.002164033 ------------------------------------------------------------------- Cartesian Forces: Max 0.108875761 RMS 0.027614753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046880254 RMS 0.008184208 Search for a saddle point. Step number 53 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 47 49 52 53 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00132 0.00336 0.00876 0.01219 0.01374 Eigenvalues --- 0.01613 0.01872 0.02061 0.02289 0.02620 Eigenvalues --- 0.02625 0.02823 0.03467 0.03596 0.04010 Eigenvalues --- 0.04912 0.05473 0.06586 0.07164 0.07625 Eigenvalues --- 0.08450 0.09098 0.09253 0.10621 0.12384 Eigenvalues --- 0.12686 0.20405 0.26463 0.28342 0.32651 Eigenvalues --- 0.34365 0.38291 0.39026 0.39565 0.40034 Eigenvalues --- 0.40286 0.40400 0.40462 0.48427 0.55242 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D20 D29 D19 D51 D50 1 0.21651 0.21478 0.20140 -0.19330 -0.19167 D49 D47 D28 D46 D22 1 -0.19098 -0.18433 0.18274 -0.18271 -0.18246 RFO step: Lambda0=2.357926284D-03 Lambda=-6.70973813D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.04905751 RMS(Int)= 0.00449615 Iteration 2 RMS(Cart)= 0.00313045 RMS(Int)= 0.00291147 Iteration 3 RMS(Cart)= 0.00001171 RMS(Int)= 0.00291145 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00291145 Iteration 1 RMS(Cart)= 0.00029145 RMS(Int)= 0.00033034 Iteration 2 RMS(Cart)= 0.00015499 RMS(Int)= 0.00036906 Iteration 3 RMS(Cart)= 0.00008265 RMS(Int)= 0.00041594 Iteration 4 RMS(Cart)= 0.00004420 RMS(Int)= 0.00044631 Iteration 5 RMS(Cart)= 0.00002371 RMS(Int)= 0.00046384 Iteration 6 RMS(Cart)= 0.00001276 RMS(Int)= 0.00047360 Iteration 7 RMS(Cart)= 0.00000689 RMS(Int)= 0.00047896 Iteration 8 RMS(Cart)= 0.00000373 RMS(Int)= 0.00048188 Iteration 9 RMS(Cart)= 0.00000203 RMS(Int)= 0.00048348 Iteration 10 RMS(Cart)= 0.00000110 RMS(Int)= 0.00048435 Iteration 11 RMS(Cart)= 0.00000060 RMS(Int)= 0.00048482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03719 -0.00040 0.00000 -0.00034 -0.00034 2.03685 R2 2.52311 -0.00236 0.00000 0.00092 0.00251 2.52562 R3 2.80432 0.00090 0.00000 -0.00886 -0.00760 2.79673 R4 7.15772 0.00293 0.00000 0.00960 0.00808 7.16581 R5 1.98319 0.01072 0.00000 -0.00323 0.00076 1.98395 R6 2.05404 -0.00010 0.00000 -0.00230 -0.00230 2.05173 R7 4.15740 0.04688 0.00000 0.00000 0.00000 4.15740 R8 3.88608 0.02254 0.00000 -0.02181 -0.01971 3.86637 R9 3.21236 0.02448 0.00000 0.08992 0.09792 3.31028 R10 4.33615 0.00655 0.00000 -0.05706 -0.05463 4.28152 R11 2.03432 -0.00057 0.00000 0.00085 0.00085 2.03517 R12 2.03192 0.01082 0.00000 0.00150 0.00196 2.03388 R13 4.15739 -0.03497 0.00000 0.00000 0.00000 4.15739 R14 5.43630 -0.02013 0.00000 0.00601 0.00688 5.44318 R15 5.27519 -0.01736 0.00000 0.01508 0.01479 5.28999 R16 2.03972 -0.00007 0.00000 0.00040 0.00040 2.04011 R17 1.98182 0.00330 0.00000 0.00370 0.00266 1.98448 R18 2.51303 -0.00891 0.00000 0.01388 0.01364 2.52667 R19 2.03686 -0.00019 0.00000 -0.00018 -0.00018 2.03668 R20 2.79829 0.00371 0.00000 -0.00954 -0.01052 2.78777 R21 2.04545 0.00833 0.00000 -0.00417 -0.00346 2.04198 R22 2.04043 -0.00056 0.00000 -0.00110 -0.00110 2.03933 A1 2.01914 -0.00263 0.00000 0.00991 0.00993 2.02908 A2 1.99281 0.00362 0.00000 0.01801 0.01913 2.01194 A3 2.36286 0.00041 0.00000 0.08818 0.08830 2.45117 A4 2.27104 -0.00102 0.00000 -0.02747 -0.02889 2.24216 A5 1.69293 0.00604 0.00000 -0.05585 -0.05700 1.63593 A6 2.35303 -0.01214 0.00000 -0.01506 -0.01962 2.33341 A7 1.95261 0.00768 0.00000 0.02776 0.01784 1.97046 A8 1.68431 -0.00309 0.00000 0.02360 0.02337 1.70768 A9 1.35938 0.00319 0.00000 0.01344 0.01465 1.37403 A10 1.93966 0.00465 0.00000 -0.01315 0.00248 1.94214 A11 1.32713 -0.01176 0.00000 0.06162 0.06204 1.38916 A12 2.57827 -0.00329 0.00000 -0.11070 -0.11230 2.46597 A13 2.50154 -0.00085 0.00000 -0.13199 -0.13544 2.36610 A14 1.98134 0.00678 0.00000 0.02760 0.01962 2.00096 A15 2.03383 -0.00015 0.00000 -0.01312 -0.01387 2.01996 A16 2.01938 -0.00773 0.00000 0.00559 0.00721 2.02659 A17 1.72905 0.00913 0.00000 0.01137 0.00956 1.73861 A18 1.97691 -0.00146 0.00000 0.00065 0.00040 1.97731 A19 1.69730 -0.00128 0.00000 -0.01372 -0.01275 1.68454 A20 1.64952 -0.00308 0.00000 0.00090 0.00169 1.65121 A21 1.68135 0.00453 0.00000 0.00325 0.00323 1.68458 A22 1.93100 0.00325 0.00000 0.05229 0.05443 1.98544 A23 1.86205 -0.00688 0.00000 -0.01383 -0.01728 1.84477 A24 1.64164 0.00691 0.00000 0.10342 0.10350 1.74514 A25 1.65485 -0.01420 0.00000 0.01119 0.00874 1.66360 A26 1.97110 -0.00007 0.00000 -0.00686 -0.00509 1.96601 A27 2.07155 0.00513 0.00000 -0.00512 -0.00683 2.06472 A28 2.19073 -0.00095 0.00000 0.00298 0.00313 2.19386 A29 2.01910 0.00249 0.00000 0.04890 0.05042 2.06952 A30 1.69800 -0.00654 0.00000 -0.08790 -0.08987 1.60814 A31 2.08905 -0.00434 0.00000 0.00005 -0.00294 2.08612 A32 2.12608 0.00429 0.00000 0.00196 0.00440 2.13048 A33 2.04669 0.00030 0.00000 -0.00219 -0.00182 2.04486 A34 1.73309 0.00457 0.00000 0.00753 0.00688 1.73997 A35 1.58818 -0.00124 0.00000 -0.01432 -0.01453 1.57366 A36 2.08917 0.00676 0.00000 0.00230 0.00167 2.09084 A37 1.76232 0.00351 0.00000 0.00009 0.00060 1.76292 A38 1.51931 -0.00186 0.00000 -0.00061 -0.00090 1.51841 A39 2.10555 -0.01057 0.00000 -0.00264 -0.00180 2.10374 A40 1.95559 0.00270 0.00000 0.00313 0.00223 1.95782 A41 1.94239 0.00273 0.00000 -0.00185 -0.00164 1.94075 A42 0.43178 -0.00506 0.00000 0.00502 0.00408 0.43586 D1 2.77237 0.00441 0.00000 -0.01100 -0.00798 2.76439 D2 -0.04135 0.00178 0.00000 -0.00879 -0.01314 -0.05449 D3 -2.90921 0.00044 0.00000 0.13235 0.13273 -2.77648 D4 -2.53579 0.00014 0.00000 0.12531 0.12638 -2.40941 D5 -0.34696 0.00559 0.00000 -0.03766 -0.03502 -0.38198 D6 3.12251 0.00296 0.00000 -0.03545 -0.04019 3.08233 D7 0.25465 0.00162 0.00000 0.10569 0.10569 0.36034 D8 0.62807 0.00132 0.00000 0.09865 0.09933 0.72740 D9 0.17633 -0.00032 0.00000 -0.09158 -0.08822 0.08811 D10 -2.63738 -0.00294 0.00000 -0.08937 -0.09339 -2.73077 D11 0.77793 -0.00428 0.00000 0.05177 0.05249 0.83042 D12 1.15135 -0.00458 0.00000 0.04473 0.04613 1.19749 D13 2.05483 -0.00392 0.00000 -0.11181 -0.11112 1.94371 D14 -0.33473 0.00833 0.00000 -0.10361 -0.10360 -0.43833 D15 -2.43322 -0.00043 0.00000 -0.12502 -0.12445 -2.55766 D16 -1.10876 -0.00515 0.00000 -0.08555 -0.08438 -1.19314 D17 2.78486 0.00710 0.00000 -0.07735 -0.07687 2.70800 D18 0.68638 -0.00166 0.00000 -0.09876 -0.09771 0.58867 D19 -2.51967 -0.00486 0.00000 -0.13496 -0.13602 -2.65570 D20 -0.10658 0.00059 0.00000 -0.09201 -0.09145 -0.19803 D21 0.22476 0.00121 0.00000 0.19088 0.19071 0.41547 D22 3.04021 0.00426 0.00000 0.19417 0.19796 -3.04501 D23 -0.76141 0.00013 0.00000 0.07003 0.07329 -0.68812 D24 2.72613 0.00540 0.00000 -0.04707 -0.04280 2.68334 D25 -1.28068 0.00916 0.00000 -0.02666 -0.02523 -1.30590 D26 0.07357 -0.00155 0.00000 0.12123 0.11180 0.18537 D27 2.34994 0.00220 0.00000 0.14164 0.12937 2.47931 D28 -3.00223 0.00378 0.00000 -0.15376 -0.15100 3.12995 D29 -0.82003 0.00095 0.00000 -0.19181 -0.19134 -1.01136 D30 -1.20222 -0.00346 0.00000 -0.01898 -0.01682 -1.21903 D31 0.76192 -0.00054 0.00000 -0.01778 -0.01669 0.74523 D32 0.86497 -0.00182 0.00000 -0.03342 -0.03226 0.83270 D33 2.82910 0.00109 0.00000 -0.03222 -0.03213 2.79697 D34 -2.19047 -0.00576 0.00000 -0.07424 -0.07435 -2.26481 D35 0.72444 -0.00446 0.00000 -0.07545 -0.07647 0.64797 D36 0.00340 -0.00351 0.00000 -0.01873 -0.02024 -0.01684 D37 2.91831 -0.00221 0.00000 -0.01994 -0.02237 2.89594 D38 2.78660 0.01086 0.00000 -0.05155 -0.05069 2.73591 D39 -0.58167 0.01216 0.00000 -0.05276 -0.05282 -0.63449 D40 1.04286 -0.00023 0.00000 0.06918 0.06633 1.10920 D41 1.12532 0.00151 0.00000 0.08353 0.08010 1.20542 D42 -2.95284 0.00296 0.00000 0.08331 0.08095 -2.87189 D43 -0.61335 -0.00133 0.00000 0.08110 0.07894 -0.53442 D44 0.28489 -0.00231 0.00000 0.06709 0.06813 0.35302 D45 0.36735 -0.00058 0.00000 0.08144 0.08190 0.44924 D46 2.57238 0.00087 0.00000 0.08122 0.08274 2.65512 D47 -1.37132 -0.00342 0.00000 0.07901 0.08073 -1.29059 D48 -3.07814 -0.00164 0.00000 0.06616 0.06589 -3.01226 D49 -2.99569 0.00010 0.00000 0.08051 0.07965 -2.91604 D50 -0.79066 0.00155 0.00000 0.08030 0.08050 -0.71016 D51 1.54882 -0.00274 0.00000 0.07809 0.07849 1.62731 D52 -0.12902 0.00246 0.00000 -0.03302 -0.03254 -0.16155 D53 -2.47722 -0.00185 0.00000 -0.03417 -0.03402 -2.51124 D54 1.46108 0.00236 0.00000 -0.03402 -0.03362 1.42747 Item Value Threshold Converged? Maximum Force 0.003697 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.232405 0.001800 NO RMS Displacement 0.049088 0.001200 NO Predicted change in Energy=-1.753325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159753 -0.338791 -0.219429 2 1 0 0.083821 -1.264110 0.328098 3 6 0 1.300834 -0.137877 -0.885611 4 1 0 1.568658 0.470110 -1.698527 5 6 0 -1.021102 0.548579 -0.127510 6 1 0 -0.875938 1.465041 0.419191 7 1 0 -1.959294 0.067763 0.089276 8 1 0 2.025051 -0.932098 -0.732202 9 1 0 2.122583 2.540265 -1.152876 10 6 0 1.164687 2.050893 -1.060973 11 1 0 0.973831 1.715983 -0.084138 12 6 0 0.242139 2.281817 -2.000810 13 1 0 0.466768 2.955728 -2.811342 14 6 0 -0.964810 1.444400 -2.136072 15 1 0 -1.875158 1.855830 -2.547927 16 1 0 -0.744549 0.478528 -2.564062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077853 0.000000 3 C 1.336499 2.054899 0.000000 4 H 2.197058 3.052780 1.049861 0.000000 5 C 1.479964 2.171238 2.537188 3.030034 0.000000 6 H 2.175845 2.894426 3.001698 3.383883 1.076966 7 H 2.179667 2.450560 3.408978 3.975496 1.076283 8 H 2.023434 2.236703 1.085731 1.763027 3.440509 9 H 3.607352 4.563234 2.814098 2.211359 3.860173 10 C 2.725560 3.753270 2.200000 1.751725 2.811756 11 H 2.214299 3.137357 2.045993 2.124210 2.311810 12 C 3.169809 4.245288 2.866953 2.265680 2.847655 13 H 4.203109 5.273497 3.738248 2.937825 3.900138 14 C 2.849199 3.808909 3.033215 2.749390 2.199997 15 H 3.791981 4.673664 4.101839 3.808092 2.880405 16 H 2.642551 3.476718 2.716752 2.469847 2.453196 6 7 8 9 10 6 H 0.000000 7 H 1.798580 0.000000 8 H 3.935444 4.189219 0.000000 9 H 3.552271 4.931321 3.499112 0.000000 10 C 2.588099 3.874937 3.121947 1.079581 0.000000 11 H 1.933380 3.368965 2.921880 1.772364 1.050142 12 C 2.788122 3.757233 3.888109 2.078907 1.337054 13 H 3.802808 4.758120 4.676137 2.380092 2.090361 14 C 2.556891 2.799340 4.069136 3.420466 2.461387 15 H 3.155145 3.187334 5.126503 4.289120 3.389652 16 H 3.144879 2.946953 3.607805 3.802979 2.894268 11 12 13 14 15 11 H 0.000000 12 C 2.128185 0.000000 13 H 3.038375 1.077765 0.000000 14 C 2.835934 1.475225 2.188497 0.000000 15 H 3.769158 2.227948 2.600728 1.080570 0.000000 16 H 3.261004 2.131351 2.768566 1.079166 1.781993 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 -1.556267 0.069231 -0.064730 2 1 0 -2.622574 0.198122 -0.154971 3 6 0 -1.059212 -1.083801 -0.522643 4 1 0 -0.105179 -1.387883 -0.838181 5 6 0 -0.833697 1.199829 0.559716 6 1 0 -0.414494 1.006626 1.532751 7 1 0 -1.306090 2.163904 0.483632 8 1 0 -1.827407 -1.762612 -0.880280 9 1 0 1.232144 -2.052704 0.792674 10 6 0 0.826391 -1.068979 0.610618 11 1 0 -0.004912 -0.856124 1.215949 12 6 0 1.604117 -0.164257 0.007016 13 1 0 2.612323 -0.428827 -0.267029 14 6 0 1.059658 1.086393 -0.554880 15 1 0 1.676174 1.971091 -0.624528 16 1 0 0.514075 0.917916 -1.470606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8338731 3.3410593 2.4350887 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 228.0916925943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.504191135 A.U. after 14 cycles Convg = 0.3460D-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 -0.001682708 0.000560829 -0.002086822 2 1 0.001560606 0.001755462 0.002635456 3 6 0.007926013 -0.101782447 0.008169834 4 1 -0.002485874 -0.008037104 -0.001931473 5 6 0.002492571 0.031429166 -0.075597343 6 1 -0.001739731 -0.001030846 0.001779039 7 1 0.000526210 -0.000157621 -0.001432846 8 1 0.002568260 0.002570871 0.000671343 9 1 -0.000145464 0.000081287 -0.000647750 10 6 -0.007906184 0.107086783 -0.006262065 11 1 -0.001301786 0.000508892 0.001016494 12 6 0.002704850 -0.000373395 0.001546664 13 1 0.001438531 -0.002028737 -0.001120373 14 6 -0.005174392 -0.035600992 0.068958583 15 1 0.001749890 0.004065609 0.006507047 16 1 -0.000530792 0.000952244 -0.002205788 ------------------------------------------------------------------- Cartesian Forces: Max 0.107086783 RMS 0.027012124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045522000 RMS 0.008015232 Search for a saddle point. Step number 54 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 41 43 45 47 50 52 53 54 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00132 0.00355 0.00802 0.01306 0.01394 Eigenvalues --- 0.01727 0.01938 0.02037 0.02360 0.02616 Eigenvalues --- 0.02669 0.02823 0.03454 0.03591 0.04047 Eigenvalues --- 0.04898 0.05478 0.06623 0.07190 0.07641 Eigenvalues --- 0.08311 0.09149 0.09298 0.10781 0.12385 Eigenvalues --- 0.12591 0.20377 0.26384 0.28605 0.32814 Eigenvalues --- 0.34560 0.38267 0.39031 0.39564 0.40044 Eigenvalues --- 0.40304 0.40397 0.40461 0.49460 0.54908 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D20 D51 D49 D50 1 0.21742 0.20597 -0.20378 -0.19466 -0.19441 D47 D19 D21 D22 D45 1 -0.19342 0.19063 -0.19052 -0.18794 -0.18430 RFO step: Lambda0=2.547243827D-03 Lambda=-6.42031088D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.04666365 RMS(Int)= 0.00382200 Iteration 2 RMS(Cart)= 0.00292464 RMS(Int)= 0.00232607 Iteration 3 RMS(Cart)= 0.00000929 RMS(Int)= 0.00232604 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00232604 Iteration 1 RMS(Cart)= 0.00027820 RMS(Int)= 0.00031999 Iteration 2 RMS(Cart)= 0.00014998 RMS(Int)= 0.00035739 Iteration 3 RMS(Cart)= 0.00008113 RMS(Int)= 0.00040354 Iteration 4 RMS(Cart)= 0.00004403 RMS(Int)= 0.00043402 Iteration 5 RMS(Cart)= 0.00002398 RMS(Int)= 0.00045195 Iteration 6 RMS(Cart)= 0.00001310 RMS(Int)= 0.00046211 Iteration 7 RMS(Cart)= 0.00000718 RMS(Int)= 0.00046779 Iteration 8 RMS(Cart)= 0.00000395 RMS(Int)= 0.00047094 Iteration 9 RMS(Cart)= 0.00000218 RMS(Int)= 0.00047269 Iteration 10 RMS(Cart)= 0.00000120 RMS(Int)= 0.00047366 Iteration 11 RMS(Cart)= 0.00000067 RMS(Int)= 0.00047419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03685 -0.00028 0.00000 -0.00031 -0.00031 2.03654 R2 2.52562 -0.00451 0.00000 -0.00021 0.00106 2.52668 R3 2.79673 0.00116 0.00000 -0.00541 -0.00395 2.79277 R4 7.16581 0.00272 0.00000 0.00273 0.00140 7.16720 R5 1.98395 0.00996 0.00000 -0.00379 -0.00004 1.98391 R6 2.05173 -0.00007 0.00000 -0.00247 -0.00247 2.04926 R7 4.15740 0.04552 0.00000 0.00000 0.00000 4.15740 R8 3.86637 0.02164 0.00000 -0.02044 -0.01852 3.84785 R9 3.31028 0.02416 0.00000 0.10931 0.11658 3.42686 R10 4.28152 0.00536 0.00000 -0.05856 -0.05621 4.22531 R11 2.03517 -0.00021 0.00000 0.00099 0.00099 2.03616 R12 2.03388 0.01020 0.00000 -0.00016 0.00049 2.03437 R13 4.15739 -0.03464 0.00000 0.00000 0.00000 4.15739 R14 5.44318 -0.01954 0.00000 0.00666 0.00734 5.45052 R15 5.28999 -0.01684 0.00000 0.02716 0.02652 5.31651 R16 2.04011 -0.00004 0.00000 0.00009 0.00009 2.04020 R17 1.98448 0.00339 0.00000 0.00188 0.00154 1.98602 R18 2.52667 -0.01183 0.00000 0.00142 -0.00004 2.52662 R19 2.03668 -0.00013 0.00000 -0.00030 -0.00030 2.03638 R20 2.78777 0.00421 0.00000 -0.00590 -0.00692 2.78085 R21 2.04198 0.00943 0.00000 -0.00304 -0.00242 2.03956 R22 2.03933 -0.00009 0.00000 -0.00055 -0.00055 2.03877 A1 2.02908 -0.00258 0.00000 0.01446 0.01417 2.04325 A2 2.01194 0.00376 0.00000 0.01475 0.01634 2.02828 A3 2.45117 0.00002 0.00000 0.08370 0.08366 2.53483 A4 2.24216 -0.00118 0.00000 -0.02934 -0.03118 2.21098 A5 1.63593 0.00587 0.00000 -0.05453 -0.05615 1.57979 A6 2.33341 -0.01129 0.00000 -0.02909 -0.03379 2.29962 A7 1.97046 0.00676 0.00000 0.01298 0.00672 1.97717 A8 1.70768 -0.00264 0.00000 0.02362 0.02453 1.73221 A9 1.37403 0.00356 0.00000 0.01323 0.01526 1.38929 A10 1.94214 0.00499 0.00000 0.01308 0.02479 1.96693 A11 1.38916 -0.01149 0.00000 0.06474 0.06498 1.45414 A12 2.46597 -0.00182 0.00000 -0.10944 -0.11122 2.35475 A13 2.36610 -0.00017 0.00000 -0.12288 -0.12496 2.24114 A14 2.00096 0.00646 0.00000 0.01688 0.00870 2.00966 A15 2.01996 -0.00015 0.00000 -0.01312 -0.01373 2.00623 A16 2.02659 -0.00767 0.00000 0.01202 0.01337 2.03995 A17 1.73861 0.00846 0.00000 0.00479 0.00299 1.74160 A18 1.97731 -0.00129 0.00000 -0.00089 -0.00115 1.97616 A19 1.68454 -0.00154 0.00000 -0.02436 -0.02320 1.66134 A20 1.65121 -0.00327 0.00000 -0.01085 -0.01004 1.64117 A21 1.68458 0.00475 0.00000 0.01270 0.01248 1.69706 A22 1.98544 0.00269 0.00000 0.04530 0.04720 2.03264 A23 1.84477 -0.00616 0.00000 -0.01863 -0.02164 1.82313 A24 1.74514 0.00587 0.00000 0.09661 0.09630 1.84144 A25 1.66360 -0.01378 0.00000 0.00392 0.00117 1.66477 A26 1.96601 0.00035 0.00000 0.00409 0.00501 1.97102 A27 2.06472 0.00475 0.00000 -0.00571 -0.00660 2.05812 A28 2.19386 -0.00075 0.00000 -0.00351 -0.00322 2.19064 A29 2.06952 0.00228 0.00000 0.05171 0.05354 2.12307 A30 1.60814 -0.00661 0.00000 -0.09220 -0.09444 1.51370 A31 2.08612 -0.00438 0.00000 -0.00522 -0.00819 2.07793 A32 2.13048 0.00399 0.00000 0.00410 0.00599 2.13647 A33 2.04486 0.00062 0.00000 0.00172 0.00265 2.04751 A34 1.73997 0.00478 0.00000 0.00651 0.00665 1.74662 A35 1.57366 -0.00125 0.00000 -0.01816 -0.01852 1.55514 A36 2.09084 0.00668 0.00000 -0.00215 -0.00196 2.08888 A37 1.76292 0.00333 0.00000 0.00302 0.00345 1.76637 A38 1.51841 -0.00174 0.00000 -0.00129 -0.00183 1.51658 A39 2.10374 -0.01051 0.00000 -0.00570 -0.00574 2.09801 A40 1.95782 0.00251 0.00000 0.00109 0.00039 1.95821 A41 1.94075 0.00303 0.00000 0.00693 0.00756 1.94831 A42 0.43586 -0.00511 0.00000 0.00129 0.00036 0.43622 D1 2.76439 0.00505 0.00000 -0.01669 -0.01347 2.75092 D2 -0.05449 0.00145 0.00000 -0.00809 -0.01018 -0.06467 D3 -2.77648 -0.00062 0.00000 0.12754 0.12715 -2.64933 D4 -2.40941 -0.00072 0.00000 0.11933 0.11959 -2.28983 D5 -0.38198 0.00602 0.00000 -0.05298 -0.04997 -0.43195 D6 3.08233 0.00242 0.00000 -0.04437 -0.04668 3.03565 D7 0.36034 0.00035 0.00000 0.09126 0.09065 0.45099 D8 0.72740 0.00025 0.00000 0.08304 0.08309 0.81049 D9 0.08811 0.00071 0.00000 -0.09871 -0.09482 -0.00671 D10 -2.73077 -0.00289 0.00000 -0.09011 -0.09153 -2.82230 D11 0.83042 -0.00496 0.00000 0.04552 0.04580 0.87622 D12 1.19749 -0.00507 0.00000 0.03731 0.03824 1.23572 D13 1.94371 -0.00338 0.00000 -0.09067 -0.08977 1.85394 D14 -0.43833 0.00826 0.00000 -0.08781 -0.08730 -0.52564 D15 -2.55766 -0.00070 0.00000 -0.11963 -0.11834 -2.67600 D16 -1.19314 -0.00433 0.00000 -0.05468 -0.05354 -1.24669 D17 2.70800 0.00731 0.00000 -0.05183 -0.05107 2.65692 D18 0.58867 -0.00165 0.00000 -0.08364 -0.08211 0.50656 D19 -2.65570 -0.00541 0.00000 -0.12957 -0.13107 -2.78677 D20 -0.19803 0.00059 0.00000 -0.07319 -0.07199 -0.27002 D21 0.41547 0.00071 0.00000 0.20356 0.20244 0.61792 D22 -3.04501 0.00457 0.00000 0.19520 0.19680 -2.84822 D23 -0.68812 0.00081 0.00000 0.08784 0.09096 -0.59715 D24 2.68334 0.00546 0.00000 -0.03544 -0.03216 2.65117 D25 -1.30590 0.00869 0.00000 -0.02403 -0.02312 -1.32902 D26 0.18537 -0.00187 0.00000 0.08609 0.07972 0.26509 D27 2.47931 0.00137 0.00000 0.09751 0.08876 2.56807 D28 3.12995 0.00337 0.00000 -0.15340 -0.15036 2.97959 D29 -1.01136 0.00057 0.00000 -0.19284 -0.19246 -1.20382 D30 -1.21903 -0.00303 0.00000 -0.01474 -0.01317 -1.23220 D31 0.74523 -0.00036 0.00000 -0.01653 -0.01578 0.72945 D32 0.83270 -0.00173 0.00000 -0.03342 -0.03243 0.80027 D33 2.79697 0.00094 0.00000 -0.03521 -0.03505 2.76192 D34 -2.26481 -0.00515 0.00000 -0.07077 -0.07080 -2.33561 D35 0.64797 -0.00391 0.00000 -0.06743 -0.06813 0.57984 D36 -0.01684 -0.00330 0.00000 -0.02961 -0.03056 -0.04740 D37 2.89594 -0.00207 0.00000 -0.02628 -0.02790 2.86804 D38 2.73591 0.01076 0.00000 -0.04517 -0.04455 2.69136 D39 -0.63449 0.01199 0.00000 -0.04184 -0.04189 -0.67638 D40 1.10920 -0.00019 0.00000 0.05965 0.05657 1.16576 D41 1.20542 0.00151 0.00000 0.07461 0.07099 1.27640 D42 -2.87189 0.00262 0.00000 0.07053 0.06781 -2.80408 D43 -0.53442 -0.00134 0.00000 0.07663 0.07404 -0.46038 D44 0.35302 -0.00206 0.00000 0.06015 0.06105 0.41407 D45 0.44924 -0.00035 0.00000 0.07512 0.07547 0.52471 D46 2.65512 0.00075 0.00000 0.07104 0.07229 2.72741 D47 -1.29059 -0.00321 0.00000 0.07714 0.07852 -1.21207 D48 -3.01226 -0.00149 0.00000 0.06254 0.06231 -2.94995 D49 -2.91604 0.00022 0.00000 0.07750 0.07673 -2.83931 D50 -0.71016 0.00132 0.00000 0.07342 0.07355 -0.63661 D51 1.62731 -0.00264 0.00000 0.07952 0.07978 1.70710 D52 -0.16155 0.00231 0.00000 -0.02977 -0.02944 -0.19099 D53 -2.51124 -0.00173 0.00000 -0.02489 -0.02524 -2.53648 D54 1.42747 0.00233 0.00000 -0.02861 -0.02853 1.39894 Item Value Threshold Converged? Maximum Force 0.002689 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.258411 0.001800 NO RMS Displacement 0.046948 0.001200 NO Predicted change in Energy=-1.633674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147405 -0.351056 -0.202947 2 1 0 0.122536 -1.228310 0.422533 3 6 0 1.256766 -0.146878 -0.920834 4 1 0 1.431913 0.408216 -1.794538 5 6 0 -1.037363 0.530047 -0.138983 6 1 0 -0.888339 1.453974 0.394996 7 1 0 -1.981496 0.061093 0.079269 8 1 0 2.033337 -0.878619 -0.727275 9 1 0 2.138825 2.552599 -1.159869 10 6 0 1.189882 2.047789 -1.058534 11 1 0 1.016302 1.693900 -0.084294 12 6 0 0.247643 2.296259 -1.974012 13 1 0 0.448100 3.017844 -2.748843 14 6 0 -0.936361 1.438345 -2.140178 15 1 0 -1.836686 1.835346 -2.583652 16 1 0 -0.685192 0.471513 -2.547753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077691 0.000000 3 C 1.337061 2.064124 0.000000 4 H 2.181654 3.050915 1.049840 0.000000 5 C 1.477873 2.180019 2.516455 2.975403 0.000000 6 H 2.165280 2.866579 2.982551 3.357266 1.077490 7 H 2.186717 2.491454 3.395556 3.909348 1.076541 8 H 2.027309 2.257322 1.084422 1.776712 3.429231 9 H 3.648652 4.567788 2.849972 2.345402 3.901422 10 C 2.751953 3.750414 2.200000 1.813417 2.847759 11 H 2.225063 3.097580 2.036194 2.179599 2.361161 12 C 3.186690 4.263996 2.845423 2.235937 2.852731 13 H 4.233378 5.309749 3.743130 2.947668 3.899628 14 C 2.851204 3.847051 2.968087 2.605639 2.199997 15 H 3.792720 4.718230 4.032818 3.652826 2.884290 16 H 2.620677 3.516308 2.607772 2.247993 2.435081 6 7 8 9 10 6 H 0.000000 7 H 1.798554 0.000000 8 H 3.903418 4.201483 0.000000 9 H 3.576073 4.971933 3.459988 0.000000 10 C 2.604681 3.911418 3.063497 1.079628 0.000000 11 H 1.978620 3.417544 2.840007 1.776030 1.050957 12 C 2.759003 3.765766 3.850053 2.074876 1.337031 13 H 3.757057 4.758522 4.667134 2.366399 2.085280 14 C 2.535677 2.813375 4.022900 3.414578 2.462171 15 H 3.149151 3.203138 5.078269 4.283258 3.395766 16 H 3.109062 2.958055 3.539406 3.772561 2.866761 11 12 13 14 15 11 H 0.000000 12 C 2.127136 0.000000 13 H 3.029109 1.077604 0.000000 14 C 2.846904 1.471561 2.186784 0.000000 15 H 3.795568 2.220029 2.577952 1.079289 0.000000 16 H 3.233874 2.128158 2.794386 1.078873 1.785292 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 -1.574830 0.013179 -0.048200 2 1 0 -2.652114 0.042423 -0.043471 3 6 0 -0.998094 -1.082040 -0.553772 4 1 0 -0.040993 -1.247742 -0.952100 5 6 0 -0.887633 1.175288 0.552941 6 1 0 -0.442612 0.991483 1.516869 7 1 0 -1.392533 2.124158 0.492420 8 1 0 -1.710440 -1.846170 -0.844700 9 1 0 1.339686 -2.019834 0.779521 10 6 0 0.873085 -1.062365 0.603078 11 1 0 0.022125 -0.905422 1.199524 12 6 0 1.608732 -0.103202 0.031693 13 1 0 2.644500 -0.300551 -0.190721 14 6 0 1.009443 1.104123 -0.558825 15 1 0 1.593466 2.006000 -0.660813 16 1 0 0.454698 0.885756 -1.458014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8726717 3.3293030 2.4441567 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 228.3051953252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.505607010 A.U. after 14 cycles Convg = 0.3309D-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 -0.003065510 0.000811419 -0.003190587 2 1 0.000972688 0.001855502 0.002158849 3 6 0.005465950 -0.098235203 0.010531755 4 1 -0.002653455 -0.007979840 -0.002627758 5 6 0.003861025 0.030337142 -0.071932334 6 1 -0.001626843 -0.000680669 0.001419385 7 1 0.000560029 -0.000413481 -0.001143515 8 1 0.002937913 0.003314485 -0.001717477 9 1 -0.000140214 0.000388174 0.000270714 10 6 -0.002697209 0.101515156 -0.000891992 11 1 -0.000477908 0.000299481 0.000626250 12 6 0.001283885 0.000438356 -0.002919092 13 1 0.001013741 -0.002257508 -0.001939397 14 6 -0.005374911 -0.034109116 0.068440861 15 1 0.000820848 0.003541058 0.006103708 16 1 -0.000880028 0.001175044 -0.003189370 ------------------------------------------------------------------- Cartesian Forces: Max 0.101515156 RMS 0.025944941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042839694 RMS 0.007630200 Search for a saddle point. Step number 55 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 44 54 55 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00181 0.00399 0.00748 0.01318 0.01387 Eigenvalues --- 0.01787 0.02005 0.02014 0.02382 0.02629 Eigenvalues --- 0.02702 0.02831 0.03448 0.03598 0.04032 Eigenvalues --- 0.04869 0.05467 0.06640 0.07273 0.07663 Eigenvalues --- 0.08196 0.09148 0.09357 0.10934 0.12294 Eigenvalues --- 0.12476 0.20317 0.26259 0.28711 0.32910 Eigenvalues --- 0.34692 0.38219 0.39035 0.39543 0.40046 Eigenvalues --- 0.40311 0.40390 0.40460 0.50013 0.54555 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D51 D49 D50 D20 D47 1 0.23093 0.22761 0.22218 -0.21806 0.20573 D45 D46 D48 D29 D34 1 0.20241 0.19698 0.18313 -0.17498 -0.17343 RFO step: Lambda0=4.353055576D-03 Lambda=-5.66231562D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.04400695 RMS(Int)= 0.00292253 Iteration 2 RMS(Cart)= 0.00224819 RMS(Int)= 0.00156573 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00156572 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00156572 Iteration 1 RMS(Cart)= 0.00018868 RMS(Int)= 0.00021770 Iteration 2 RMS(Cart)= 0.00010237 RMS(Int)= 0.00024311 Iteration 3 RMS(Cart)= 0.00005575 RMS(Int)= 0.00027473 Iteration 4 RMS(Cart)= 0.00003047 RMS(Int)= 0.00029582 Iteration 5 RMS(Cart)= 0.00001671 RMS(Int)= 0.00030832 Iteration 6 RMS(Cart)= 0.00000919 RMS(Int)= 0.00031547 Iteration 7 RMS(Cart)= 0.00000508 RMS(Int)= 0.00031950 Iteration 8 RMS(Cart)= 0.00000281 RMS(Int)= 0.00032175 Iteration 9 RMS(Cart)= 0.00000156 RMS(Int)= 0.00032301 Iteration 10 RMS(Cart)= 0.00000087 RMS(Int)= 0.00032372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03654 -0.00028 0.00000 -0.00044 -0.00044 2.03610 R2 2.52668 -0.00406 0.00000 0.00262 0.00324 2.52992 R3 2.79277 0.00094 0.00000 -0.00591 -0.00463 2.78815 R4 7.16720 0.00243 0.00000 -0.02576 -0.02647 7.14073 R5 1.98391 0.00923 0.00000 -0.00100 0.00138 1.98529 R6 2.04926 -0.00044 0.00000 -0.00305 -0.00305 2.04621 R7 4.15740 0.04284 0.00000 0.00000 0.00000 4.15740 R8 3.84785 0.02053 0.00000 -0.03112 -0.02978 3.81807 R9 3.42686 0.02363 0.00000 0.12030 0.12548 3.55234 R10 4.22531 0.00631 0.00000 -0.02942 -0.02810 4.19721 R11 2.03616 -0.00011 0.00000 -0.00002 -0.00002 2.03614 R12 2.03437 0.00992 0.00000 -0.00025 0.00039 2.03476 R13 4.15739 -0.03318 0.00000 0.00000 0.00000 4.15739 R14 5.45052 -0.01877 0.00000 0.00527 0.00563 5.45615 R15 5.31651 -0.01605 0.00000 0.03156 0.03097 5.34748 R16 2.04020 0.00003 0.00000 0.00062 0.00062 2.04082 R17 1.98602 0.00298 0.00000 0.00041 0.00011 1.98613 R18 2.52662 -0.00797 0.00000 0.00908 0.00737 2.53400 R19 2.03638 0.00007 0.00000 -0.00059 -0.00059 2.03578 R20 2.78085 0.00390 0.00000 -0.00835 -0.00910 2.77175 R21 2.03956 0.00970 0.00000 -0.00086 -0.00044 2.03912 R22 2.03877 -0.00005 0.00000 -0.00072 -0.00072 2.03805 A1 2.04325 -0.00264 0.00000 0.01360 0.01403 2.05728 A2 2.02828 0.00391 0.00000 0.01197 0.01263 2.04091 A3 2.53483 -0.00075 0.00000 0.06212 0.06246 2.59729 A4 2.21098 -0.00125 0.00000 -0.02665 -0.02819 2.18279 A5 1.57979 0.00588 0.00000 -0.04938 -0.05106 1.52873 A6 2.29962 -0.01050 0.00000 -0.02824 -0.03279 2.26683 A7 1.97717 0.00747 0.00000 0.02061 0.01829 1.99547 A8 1.73221 -0.00223 0.00000 0.02329 0.02422 1.75643 A9 1.38929 0.00418 0.00000 0.01831 0.01989 1.40917 A10 1.96693 0.00366 0.00000 0.00384 0.01102 1.97795 A11 1.45414 -0.01070 0.00000 0.06312 0.06385 1.51800 A12 2.35475 -0.00181 0.00000 -0.10781 -0.10862 2.24613 A13 2.24114 -0.00041 0.00000 -0.10929 -0.11046 2.13068 A14 2.00966 0.00586 0.00000 -0.00843 -0.01387 1.99579 A15 2.00623 0.00010 0.00000 -0.00837 -0.00902 1.99721 A16 2.03995 -0.00802 0.00000 0.01370 0.01473 2.05469 A17 1.74160 0.00796 0.00000 -0.00770 -0.00861 1.73299 A18 1.97616 -0.00081 0.00000 0.00179 0.00159 1.97775 A19 1.66134 -0.00133 0.00000 -0.02834 -0.02778 1.63356 A20 1.64117 -0.00293 0.00000 -0.00972 -0.00928 1.63188 A21 1.69706 0.00442 0.00000 0.01366 0.01357 1.71063 A22 2.03264 0.00272 0.00000 0.06570 0.06674 2.09938 A23 1.82313 -0.00643 0.00000 -0.02450 -0.02619 1.79694 A24 1.84144 0.00544 0.00000 0.10746 0.10699 1.94843 A25 1.66477 -0.01254 0.00000 -0.01049 -0.01202 1.65275 A26 1.97102 -0.00006 0.00000 -0.00160 -0.00085 1.97017 A27 2.05812 0.00481 0.00000 -0.00623 -0.00699 2.05113 A28 2.19064 -0.00036 0.00000 -0.00114 -0.00116 2.18948 A29 2.12307 0.00226 0.00000 0.07010 0.07160 2.19467 A30 1.51370 -0.00607 0.00000 -0.09143 -0.09332 1.42038 A31 2.07793 -0.00385 0.00000 -0.00395 -0.00702 2.07092 A32 2.13647 0.00376 0.00000 0.00317 0.00366 2.14014 A33 2.04751 0.00033 0.00000 0.00399 0.00633 2.05385 A34 1.74662 0.00507 0.00000 0.00626 0.00626 1.75288 A35 1.55514 -0.00087 0.00000 -0.01202 -0.01228 1.54286 A36 2.08888 0.00683 0.00000 -0.00462 -0.00474 2.08413 A37 1.76637 0.00286 0.00000 0.00019 0.00060 1.76698 A38 1.51658 -0.00151 0.00000 0.00546 0.00510 1.52169 A39 2.09801 -0.01011 0.00000 0.00039 0.00071 2.09872 A40 1.95821 0.00252 0.00000 0.00391 0.00338 1.96159 A41 1.94831 0.00265 0.00000 -0.00476 -0.00460 1.94371 A42 0.43622 -0.00469 0.00000 0.00395 0.00387 0.44009 D1 2.75092 0.00508 0.00000 -0.02343 -0.02142 2.72950 D2 -0.06467 0.00119 0.00000 -0.01075 -0.01168 -0.07634 D3 -2.64933 -0.00121 0.00000 0.10292 0.10270 -2.54663 D4 -2.28983 -0.00078 0.00000 0.09933 0.09955 -2.19028 D5 -0.43195 0.00605 0.00000 -0.05577 -0.05399 -0.48594 D6 3.03565 0.00215 0.00000 -0.04309 -0.04425 2.99140 D7 0.45099 -0.00025 0.00000 0.07057 0.07013 0.52111 D8 0.81049 0.00018 0.00000 0.06699 0.06698 0.87747 D9 -0.00671 0.00160 0.00000 -0.07869 -0.07637 -0.08308 D10 -2.82230 -0.00229 0.00000 -0.06601 -0.06662 -2.88892 D11 0.87622 -0.00469 0.00000 0.04765 0.04775 0.92397 D12 1.23572 -0.00426 0.00000 0.04406 0.04460 1.28032 D13 1.85394 -0.00290 0.00000 -0.05171 -0.05125 1.80269 D14 -0.52564 0.00797 0.00000 -0.06095 -0.06063 -0.58626 D15 -2.67600 -0.00036 0.00000 -0.08991 -0.08905 -2.76505 D16 -1.24669 -0.00372 0.00000 -0.01966 -0.01899 -1.26568 D17 2.65692 0.00715 0.00000 -0.02889 -0.02837 2.62855 D18 0.50656 -0.00118 0.00000 -0.05785 -0.05680 0.44976 D19 -2.78677 -0.00542 0.00000 -0.12458 -0.12488 -2.91165 D20 -0.27002 0.00060 0.00000 -0.08545 -0.08430 -0.35432 D21 0.61792 -0.00021 0.00000 0.17760 0.17602 0.79394 D22 -2.84822 0.00423 0.00000 0.16742 0.16750 -2.68071 D23 -0.59715 -0.00027 0.00000 0.07590 0.07726 -0.51989 D24 2.65117 0.00560 0.00000 -0.03632 -0.03485 2.61633 D25 -1.32902 0.00856 0.00000 -0.01476 -0.01455 -1.34357 D26 0.26509 -0.00275 0.00000 0.02600 0.02235 0.28743 D27 2.56807 0.00022 0.00000 0.04757 0.04264 2.61072 D28 2.97959 0.00386 0.00000 -0.12911 -0.12495 2.85464 D29 -1.20382 0.00079 0.00000 -0.16588 -0.16494 -1.36876 D30 -1.23220 -0.00279 0.00000 -0.02551 -0.02464 -1.25684 D31 0.72945 -0.00010 0.00000 -0.02341 -0.02318 0.70627 D32 0.80027 -0.00151 0.00000 -0.04233 -0.04158 0.75869 D33 2.76192 0.00118 0.00000 -0.04023 -0.04012 2.72180 D34 -2.33561 -0.00443 0.00000 -0.08748 -0.08727 -2.42288 D35 0.57984 -0.00318 0.00000 -0.07015 -0.07033 0.50950 D36 -0.04740 -0.00274 0.00000 -0.02400 -0.02451 -0.07192 D37 2.86804 -0.00149 0.00000 -0.00667 -0.00757 2.86047 D38 2.69136 0.01071 0.00000 -0.05173 -0.05122 2.64014 D39 -0.67638 0.01197 0.00000 -0.03441 -0.03428 -0.71066 D40 1.16576 -0.00030 0.00000 0.05465 0.05201 1.21778 D41 1.27640 0.00123 0.00000 0.07150 0.06837 1.34478 D42 -2.80408 0.00218 0.00000 0.06698 0.06477 -2.73931 D43 -0.46038 -0.00197 0.00000 0.06445 0.06220 -0.39817 D44 0.41407 -0.00185 0.00000 0.06751 0.06840 0.48247 D45 0.52471 -0.00031 0.00000 0.08436 0.08476 0.60947 D46 2.72741 0.00063 0.00000 0.07984 0.08115 2.80857 D47 -1.21207 -0.00352 0.00000 0.07731 0.07858 -1.13348 D48 -2.94995 -0.00114 0.00000 0.08358 0.08355 -2.86640 D49 -2.83931 0.00040 0.00000 0.10043 0.09991 -2.73940 D50 -0.63661 0.00134 0.00000 0.09591 0.09631 -0.54030 D51 1.70710 -0.00281 0.00000 0.09338 0.09374 1.80083 D52 -0.19099 0.00226 0.00000 -0.05030 -0.05020 -0.24119 D53 -2.53648 -0.00184 0.00000 -0.04419 -0.04461 -2.58109 D54 1.39894 0.00230 0.00000 -0.04522 -0.04532 1.35362 Item Value Threshold Converged? Maximum Force 0.003030 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.239402 0.001800 NO RMS Displacement 0.044359 0.001200 NO Predicted change in Energy=-3.348376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129922 -0.361159 -0.190655 2 1 0 0.143754 -1.197541 0.488457 3 6 0 1.212487 -0.153951 -0.950550 4 1 0 1.305226 0.349685 -1.867854 5 6 0 -1.053457 0.518751 -0.143249 6 1 0 -0.893006 1.454339 0.366551 7 1 0 -2.004457 0.067510 0.083401 8 1 0 2.037449 -0.824232 -0.744068 9 1 0 2.150565 2.580950 -1.157948 10 6 0 1.219319 2.043460 -1.057011 11 1 0 1.067680 1.667119 -0.087471 12 6 0 0.253479 2.304227 -1.949901 13 1 0 0.420352 3.078521 -2.680090 14 6 0 -0.903600 1.423730 -2.142886 15 1 0 -1.794836 1.795051 -2.624731 16 1 0 -0.623605 0.455601 -2.526908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077460 0.000000 3 C 1.338776 2.074129 0.000000 4 H 2.167864 3.048791 1.050570 0.000000 5 C 1.475424 2.185870 2.497752 2.926813 0.000000 6 H 2.157057 2.849948 2.958792 3.323410 1.077481 7 H 2.194183 2.525715 3.386270 3.852405 1.076749 8 H 2.039451 2.290100 1.082809 1.782450 3.423199 9 H 3.697926 4.584205 2.898739 2.489399 3.943100 10 C 2.778408 3.748253 2.199999 1.879819 2.885344 11 H 2.236950 3.064573 2.020438 2.227516 2.412692 12 C 3.196012 4.268490 2.821531 2.221067 2.856571 13 H 4.255941 5.329250 3.750688 2.981489 3.893597 14 C 2.839930 3.859012 2.896302 2.471463 2.199998 15 H 3.778712 4.733464 3.955437 3.503189 2.887271 16 H 2.587079 3.523371 2.495534 2.041069 2.422930 6 7 8 9 10 6 H 0.000000 7 H 1.799665 0.000000 8 H 3.874652 4.221009 0.000000 9 H 3.585621 5.012239 3.432107 0.000000 10 C 2.614481 3.949386 2.998487 1.079955 0.000000 11 H 2.023784 3.467848 2.752890 1.775852 1.051017 12 C 2.720788 3.772996 3.797873 2.074296 1.340932 13 H 3.693900 4.752133 4.647006 2.357569 2.084247 14 C 2.509646 2.829765 3.957246 3.411332 2.463732 15 H 3.142794 3.219056 5.008388 4.281972 3.406550 16 H 3.072810 2.978436 3.449304 3.753289 2.842228 11 12 13 14 15 11 H 0.000000 12 C 2.130136 0.000000 13 H 3.022047 1.077290 0.000000 14 C 2.858306 1.466748 2.186269 0.000000 15 H 3.827278 2.215908 2.560745 1.079053 0.000000 16 H 3.206100 2.125943 2.827193 1.078491 1.781987 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 -1.586319 -0.045423 -0.034113 2 1 0 -2.659296 -0.108478 0.041149 3 6 0 -0.935394 -1.079565 -0.581074 4 1 0 0.005900 -1.112996 -1.046418 5 6 0 -0.943541 1.143496 0.557651 6 1 0 -0.462043 0.964772 1.504849 7 1 0 -1.483609 2.074364 0.523014 8 1 0 -1.567114 -1.922955 -0.830271 9 1 0 1.463515 -1.971754 0.779781 10 6 0 0.925577 -1.054327 0.592018 11 1 0 0.056129 -0.963631 1.175516 12 6 0 1.608557 -0.035311 0.050498 13 1 0 2.667658 -0.150412 -0.109535 14 6 0 0.948153 1.120563 -0.565272 15 1 0 1.489713 2.042562 -0.710138 16 1 0 0.386942 0.851933 -1.446194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9043666 3.3223510 2.4597314 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 228.5639884849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.505774726 A.U. after 14 cycles Convg = 0.4655D-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 -0.003296861 0.000561760 -0.003724927 2 1 0.000750924 0.001763942 0.001770464 3 6 0.003280669 -0.092662036 0.011051114 4 1 -0.002241578 -0.007354998 -0.002173288 5 6 0.005445214 0.028390395 -0.068752585 6 1 -0.001702877 -0.000423685 0.001129488 7 1 0.000681331 -0.000698595 -0.000822638 8 1 0.002293398 0.002923707 -0.002543021 9 1 -0.000078748 0.000468930 0.000474830 10 6 -0.000371565 0.096405083 0.000805228 11 1 0.000178242 -0.000193091 0.000811892 12 6 0.002244837 0.000118088 -0.003913211 13 1 0.000774037 -0.002560016 -0.002717745 14 6 -0.007502216 -0.032112998 0.065687223 15 1 0.000639872 0.004105457 0.006481906 16 1 -0.001094680 0.001268054 -0.003564730 ------------------------------------------------------------------- Cartesian Forces: Max 0.096405083 RMS 0.024669331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040301155 RMS 0.007246591 Search for a saddle point. Step number 56 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 55 56 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00247 0.00444 0.00741 0.01335 0.01382 Eigenvalues --- 0.01810 0.02004 0.02078 0.02391 0.02631 Eigenvalues --- 0.02723 0.02846 0.03440 0.03598 0.04051 Eigenvalues --- 0.04866 0.05454 0.06621 0.07339 0.07671 Eigenvalues --- 0.08064 0.09124 0.09349 0.11010 0.12189 Eigenvalues --- 0.12346 0.20228 0.26083 0.28785 0.33017 Eigenvalues --- 0.34757 0.38095 0.39037 0.39485 0.40037 Eigenvalues --- 0.40302 0.40381 0.40459 0.50278 0.54113 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D51 D49 D50 D48 D47 1 0.27739 0.26634 0.25999 0.21916 0.21652 D45 D34 D46 D20 D52 1 0.20546 -0.20198 0.19911 -0.19788 -0.19192 RFO step: Lambda0=7.241651126D-03 Lambda=-4.02565992D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.04286823 RMS(Int)= 0.00213952 Iteration 2 RMS(Cart)= 0.00174762 RMS(Int)= 0.00103027 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00103026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103026 Iteration 1 RMS(Cart)= 0.00010001 RMS(Int)= 0.00011676 Iteration 2 RMS(Cart)= 0.00005459 RMS(Int)= 0.00013036 Iteration 3 RMS(Cart)= 0.00002992 RMS(Int)= 0.00014744 Iteration 4 RMS(Cart)= 0.00001646 RMS(Int)= 0.00015892 Iteration 5 RMS(Cart)= 0.00000909 RMS(Int)= 0.00016578 Iteration 6 RMS(Cart)= 0.00000504 RMS(Int)= 0.00016974 Iteration 7 RMS(Cart)= 0.00000280 RMS(Int)= 0.00017198 Iteration 8 RMS(Cart)= 0.00000156 RMS(Int)= 0.00017325 Iteration 9 RMS(Cart)= 0.00000087 RMS(Int)= 0.00017396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03610 -0.00024 0.00000 -0.00056 -0.00056 2.03554 R2 2.52992 -0.00449 0.00000 0.00684 0.00735 2.53727 R3 2.78815 0.00081 0.00000 -0.01130 -0.01024 2.77790 R4 7.14073 0.00250 0.00000 -0.04301 -0.04345 7.09728 R5 1.98529 0.00758 0.00000 -0.00243 -0.00123 1.98406 R6 2.04621 -0.00055 0.00000 -0.00235 -0.00235 2.04386 R7 4.15740 0.04030 0.00000 0.00000 0.00000 4.15739 R8 3.81807 0.01939 0.00000 -0.06766 -0.06676 3.75131 R9 3.55234 0.02249 0.00000 0.10717 0.11004 3.66238 R10 4.19721 0.00668 0.00000 0.01651 0.01696 4.21417 R11 2.03614 -0.00009 0.00000 -0.00158 -0.00158 2.03457 R12 2.03476 0.00973 0.00000 -0.00079 0.00018 2.03495 R13 4.15739 -0.03158 0.00000 0.00000 0.00000 4.15739 R14 5.45615 -0.01797 0.00000 0.02123 0.02141 5.47757 R15 5.34748 -0.01529 0.00000 0.05299 0.05223 5.39971 R16 2.04082 0.00012 0.00000 0.00126 0.00126 2.04208 R17 1.98613 0.00360 0.00000 0.00230 0.00217 1.98830 R18 2.53400 -0.00730 0.00000 0.00836 0.00712 2.54111 R19 2.03578 0.00012 0.00000 -0.00066 -0.00066 2.03512 R20 2.77175 0.00390 0.00000 -0.01080 -0.01115 2.76060 R21 2.03912 0.00903 0.00000 -0.00179 -0.00136 2.03775 R22 2.03805 -0.00015 0.00000 -0.00269 -0.00269 2.03536 A1 2.05728 -0.00267 0.00000 0.00900 0.00960 2.06688 A2 2.04091 0.00408 0.00000 0.00540 0.00510 2.04601 A3 2.59729 -0.00096 0.00000 0.03267 0.03304 2.63033 A4 2.18279 -0.00137 0.00000 -0.01656 -0.01742 2.16537 A5 1.52873 0.00566 0.00000 -0.03343 -0.03448 1.49425 A6 2.26683 -0.00920 0.00000 -0.02195 -0.02589 2.24094 A7 1.99547 0.00713 0.00000 0.02269 0.02263 2.01810 A8 1.75643 -0.00174 0.00000 0.02251 0.02319 1.77963 A9 1.40917 0.00465 0.00000 0.02834 0.02977 1.43894 A10 1.97795 0.00285 0.00000 -0.00854 -0.00487 1.97308 A11 1.51800 -0.01000 0.00000 0.05534 0.05634 1.57433 A12 2.24613 -0.00100 0.00000 -0.07868 -0.07902 2.16710 A13 2.13068 -0.00040 0.00000 -0.08316 -0.08419 2.04648 A14 1.99579 0.00536 0.00000 -0.03335 -0.03549 1.96031 A15 1.99721 0.00027 0.00000 -0.00199 -0.00324 1.99397 A16 2.05469 -0.00798 0.00000 0.01684 0.01781 2.07249 A17 1.73299 0.00764 0.00000 -0.01721 -0.01747 1.71552 A18 1.97775 -0.00047 0.00000 0.00255 0.00237 1.98013 A19 1.63356 -0.00119 0.00000 -0.05112 -0.05115 1.58241 A20 1.63188 -0.00273 0.00000 -0.02794 -0.02841 1.60348 A21 1.71063 0.00413 0.00000 0.03085 0.03118 1.74181 A22 2.09938 0.00250 0.00000 0.08674 0.08680 2.18618 A23 1.79694 -0.00612 0.00000 -0.02030 -0.02098 1.77596 A24 1.94843 0.00469 0.00000 0.10991 0.10959 2.05801 A25 1.65275 -0.01165 0.00000 -0.03414 -0.03421 1.61854 A26 1.97017 -0.00023 0.00000 -0.00562 -0.00422 1.96595 A27 2.05113 0.00472 0.00000 -0.00926 -0.01081 2.04032 A28 2.18948 -0.00003 0.00000 0.00167 0.00147 2.19096 A29 2.19467 0.00205 0.00000 0.10326 0.10438 2.29905 A30 1.42038 -0.00506 0.00000 -0.06999 -0.07114 1.34924 A31 2.07092 -0.00378 0.00000 -0.00284 -0.00575 2.06516 A32 2.14014 0.00400 0.00000 0.00689 0.00604 2.14618 A33 2.05385 0.00001 0.00000 0.00539 0.00787 2.06171 A34 1.75288 0.00485 0.00000 -0.00275 -0.00310 1.74978 A35 1.54286 -0.00071 0.00000 -0.01955 -0.01941 1.52345 A36 2.08413 0.00652 0.00000 -0.02128 -0.02222 2.06191 A37 1.76698 0.00275 0.00000 0.01495 0.01576 1.78274 A38 1.52169 -0.00142 0.00000 0.00458 0.00449 1.52618 A39 2.09872 -0.00974 0.00000 -0.00490 -0.00445 2.09427 A40 1.96159 0.00240 0.00000 0.01105 0.01071 1.97230 A41 1.94371 0.00258 0.00000 -0.00262 -0.00261 1.94110 A42 0.44009 -0.00462 0.00000 -0.00260 -0.00187 0.43822 D1 2.72950 0.00519 0.00000 -0.04409 -0.04345 2.68605 D2 -0.07634 0.00116 0.00000 -0.01432 -0.01456 -0.09090 D3 -2.54663 -0.00197 0.00000 0.05447 0.05429 -2.49234 D4 -2.19028 -0.00099 0.00000 0.06316 0.06322 -2.12706 D5 -0.48594 0.00611 0.00000 -0.07976 -0.07937 -0.56531 D6 2.99140 0.00208 0.00000 -0.04999 -0.05048 2.94092 D7 0.52111 -0.00105 0.00000 0.01880 0.01837 0.53948 D8 0.87747 -0.00007 0.00000 0.02749 0.02730 0.90477 D9 -0.08308 0.00216 0.00000 -0.06555 -0.06490 -0.14798 D10 -2.88892 -0.00188 0.00000 -0.03578 -0.03600 -2.92493 D11 0.92397 -0.00501 0.00000 0.03301 0.03284 0.95682 D12 1.28032 -0.00403 0.00000 0.04170 0.04178 1.32210 D13 1.80269 -0.00260 0.00000 0.02543 0.02528 1.82797 D14 -0.58626 0.00763 0.00000 0.00302 0.00307 -0.58319 D15 -2.76505 -0.00018 0.00000 -0.04073 -0.04078 -2.80583 D16 -1.26568 -0.00326 0.00000 0.06065 0.06062 -1.20506 D17 2.62855 0.00698 0.00000 0.03824 0.03841 2.66696 D18 0.44976 -0.00084 0.00000 -0.00551 -0.00544 0.44433 D19 -2.91165 -0.00512 0.00000 -0.08546 -0.08500 -2.99665 D20 -0.35432 0.00088 0.00000 -0.07645 -0.07612 -0.43045 D21 0.79394 -0.00113 0.00000 0.13172 0.13014 0.92408 D22 -2.68071 0.00356 0.00000 0.10703 0.10624 -2.57447 D23 -0.51989 -0.00108 0.00000 0.03939 0.03888 -0.48101 D24 2.61633 0.00564 0.00000 -0.02541 -0.02628 2.59005 D25 -1.34357 0.00839 0.00000 0.01538 0.01513 -1.32844 D26 0.28743 -0.00278 0.00000 -0.01135 -0.01349 0.27395 D27 2.61072 -0.00003 0.00000 0.02945 0.02793 2.63864 D28 2.85464 0.00447 0.00000 -0.09036 -0.08651 2.76814 D29 -1.36876 0.00120 0.00000 -0.11322 -0.11251 -1.48127 D30 -1.25684 -0.00223 0.00000 -0.04322 -0.04314 -1.29998 D31 0.70627 0.00030 0.00000 -0.03577 -0.03589 0.67038 D32 0.75869 -0.00108 0.00000 -0.05860 -0.05805 0.70064 D33 2.72180 0.00145 0.00000 -0.05115 -0.05080 2.67100 D34 -2.42288 -0.00375 0.00000 -0.12770 -0.12720 -2.55008 D35 0.50950 -0.00249 0.00000 -0.07373 -0.07349 0.43601 D36 -0.07192 -0.00216 0.00000 -0.03304 -0.03359 -0.10550 D37 2.86047 -0.00089 0.00000 0.02093 0.02012 2.88059 D38 2.64014 0.01051 0.00000 -0.07192 -0.07138 2.56876 D39 -0.71066 0.01177 0.00000 -0.01795 -0.01767 -0.72833 D40 1.21778 -0.00061 0.00000 0.04545 0.04386 1.26164 D41 1.34478 0.00076 0.00000 0.06778 0.06528 1.41006 D42 -2.73931 0.00165 0.00000 0.06233 0.06078 -2.67853 D43 -0.39817 -0.00236 0.00000 0.06588 0.06446 -0.33372 D44 0.48247 -0.00181 0.00000 0.07460 0.07538 0.55785 D45 0.60947 -0.00043 0.00000 0.09692 0.09680 0.70626 D46 2.80857 0.00046 0.00000 0.09147 0.09230 2.90087 D47 -1.13348 -0.00355 0.00000 0.09502 0.09597 -1.03751 D48 -2.86640 -0.00099 0.00000 0.12714 0.12745 -2.73895 D49 -2.73940 0.00038 0.00000 0.14946 0.14886 -2.59054 D50 -0.54030 0.00128 0.00000 0.14401 0.14437 -0.39594 D51 1.80083 -0.00273 0.00000 0.14756 0.14804 1.94887 D52 -0.24119 0.00226 0.00000 -0.07423 -0.07456 -0.31575 D53 -2.58109 -0.00164 0.00000 -0.05468 -0.05484 -2.63593 D54 1.35362 0.00233 0.00000 -0.06385 -0.06397 1.28965 Item Value Threshold Converged? Maximum Force 0.003156 0.000450 NO RMS Force 0.001060 0.000300 NO Maximum Displacement 0.170490 0.001800 NO RMS Displacement 0.043151 0.001200 NO Predicted change in Energy= 1.873141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105472 -0.372537 -0.191785 2 1 0 0.133407 -1.188397 0.510973 3 6 0 1.180989 -0.159510 -0.966793 4 1 0 1.223838 0.295616 -1.911967 5 6 0 -1.063952 0.516868 -0.143633 6 1 0 -0.872806 1.474381 0.310020 7 1 0 -2.020848 0.100277 0.121699 8 1 0 2.038968 -0.784159 -0.758294 9 1 0 2.144594 2.631597 -1.150297 10 6 0 1.246261 2.037436 -1.062499 11 1 0 1.124894 1.626270 -0.101634 12 6 0 0.253656 2.303481 -1.929779 13 1 0 0.364310 3.147183 -2.589871 14 6 0 -0.873415 1.400402 -2.149388 15 1 0 -1.747150 1.747324 -2.677625 16 1 0 -0.570946 0.425826 -2.494041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077161 0.000000 3 C 1.342667 2.083225 0.000000 4 H 2.157822 3.043348 1.049918 0.000000 5 C 1.470004 2.184057 2.484922 2.899990 0.000000 6 H 2.149405 2.853635 2.918548 3.274542 1.076647 7 H 2.200695 2.540281 3.391763 3.834311 1.076847 8 H 2.056398 2.324997 1.081566 1.778007 3.420320 9 H 3.755208 4.625694 2.958461 2.623880 3.972432 10 C 2.804909 3.757693 2.199999 1.938050 2.914365 11 H 2.245569 3.046421 1.985110 2.248942 2.454299 12 C 3.194316 4.262035 2.802430 2.230044 2.849280 13 H 4.266877 5.335335 3.773005 3.054469 3.865562 14 C 2.816690 3.846178 2.837681 2.382309 2.199998 15 H 3.755719 4.724628 3.890625 3.394181 2.898603 16 H 2.528895 3.483093 2.396744 1.891300 2.403281 6 7 8 9 10 6 H 0.000000 7 H 1.800452 0.000000 8 H 3.836759 4.247201 0.000000 9 H 3.546319 5.037506 3.439798 0.000000 10 C 2.586751 3.978556 2.946578 1.080620 0.000000 11 H 2.045320 3.503459 2.660245 1.774870 1.052165 12 C 2.640648 3.773068 3.754096 2.071449 1.344700 13 H 3.569045 4.724958 4.649150 2.346831 2.083804 14 C 2.460520 2.857405 3.897361 3.409165 2.465799 15 H 3.124900 3.259431 4.942361 4.273213 3.413694 16 H 3.008877 3.008370 3.359841 3.747697 2.819368 11 12 13 14 15 11 H 0.000000 12 C 2.135366 0.000000 13 H 3.013799 1.076939 0.000000 14 C 2.870114 1.460846 2.185688 0.000000 15 H 3.859926 2.207218 2.534871 1.078333 0.000000 16 H 3.168683 2.126958 2.879178 1.077066 1.778628 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 1.590530 -0.081425 0.025552 2 1 0 2.655149 -0.200224 -0.087361 3 6 0 0.892681 -1.078899 0.591949 4 1 0 -0.017620 -1.024371 1.112245 5 6 0 0.979832 1.113795 -0.573957 6 1 0 0.432969 0.922925 -1.481524 7 1 0 1.548333 2.027967 -0.600345 8 1 0 1.455221 -1.975181 0.815585 9 1 0 -1.582548 -1.913529 -0.796982 10 6 0 -0.972784 -1.049724 -0.573892 11 1 0 -0.083509 -1.025667 -1.135731 12 6 0 -1.601001 0.021851 -0.058832 13 1 0 -2.675538 0.000167 0.009713 14 6 0 -0.892219 1.127106 0.581567 15 1 0 -1.405354 2.055030 0.777658 16 1 0 -0.309334 0.816664 1.432415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9330805 3.3222268 2.4784396 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 228.9547907439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.503686066 A.U. after 15 cycles Convg = 0.9919D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002998555 0.001019131 -0.001592679 2 1 0.000899216 0.001409718 0.001408711 3 6 0.001921795 -0.087623482 0.010232192 4 1 -0.001512103 -0.004660959 -0.002707135 5 6 0.006983282 0.025477073 -0.064290538 6 1 -0.001923402 -0.000630191 0.001649832 7 1 0.000929652 -0.001362832 -0.001116926 8 1 0.001063634 0.001763678 -0.001812669 9 1 0.000310151 -0.000088665 0.000423395 10 6 0.001571774 0.090459270 0.004167796 11 1 0.001250374 0.000327015 0.000325917 12 6 0.000398064 -0.001410300 -0.005037908 13 1 0.001138941 -0.003262540 -0.003938049 14 6 -0.007972997 -0.027789329 0.059430830 15 1 -0.000327505 0.004673976 0.007051153 16 1 -0.001732322 0.001698437 -0.004193921 ------------------------------------------------------------------- Cartesian Forces: Max 0.090459270 RMS 0.023006852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037398731 RMS 0.006708452 Search for a saddle point. Step number 57 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 56 57 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00313 0.00505 0.00740 0.01350 0.01397 Eigenvalues --- 0.01814 0.01989 0.02125 0.02408 0.02624 Eigenvalues --- 0.02735 0.02849 0.03426 0.03593 0.04064 Eigenvalues --- 0.04853 0.05421 0.06577 0.07369 0.07659 Eigenvalues --- 0.07907 0.09079 0.09274 0.11003 0.12011 Eigenvalues --- 0.12188 0.20030 0.25758 0.28818 0.33058 Eigenvalues --- 0.34660 0.37924 0.39037 0.39425 0.40029 Eigenvalues --- 0.40291 0.40376 0.40458 0.50360 0.53730 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D51 D50 D49 D48 D34 1 0.30003 0.27745 0.26643 0.22952 -0.20544 D47 D52 D13 D54 D16 1 0.20375 -0.19494 0.18843 -0.18493 0.18246 RFO step: Lambda0=1.006227300D-02 Lambda=-1.94240892D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.05255357 RMS(Int)= 0.00444755 Iteration 2 RMS(Cart)= 0.00351373 RMS(Int)= 0.00111980 Iteration 3 RMS(Cart)= 0.00002294 RMS(Int)= 0.00111945 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00111945 Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00002871 Iteration 2 RMS(Cart)= 0.00001352 RMS(Int)= 0.00003205 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00003624 Iteration 4 RMS(Cart)= 0.00000405 RMS(Int)= 0.00003903 Iteration 5 RMS(Cart)= 0.00000223 RMS(Int)= 0.00004070 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.00004166 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00004220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03554 -0.00013 0.00000 -0.00042 -0.00042 2.03512 R2 2.53727 -0.00456 0.00000 0.01478 0.01614 2.55342 R3 2.77790 0.00044 0.00000 -0.02152 -0.02079 2.75712 R4 7.09728 0.00330 0.00000 -0.05077 -0.05310 7.04418 R5 1.98406 0.00751 0.00000 0.00313 0.00378 1.98784 R6 2.04386 -0.00052 0.00000 -0.00082 -0.00082 2.04304 R7 4.15739 0.03740 0.00000 0.00000 0.00000 4.15740 R8 3.75131 0.01841 0.00000 -0.09544 -0.09423 3.65708 R9 3.66238 0.02086 0.00000 0.02973 0.03014 3.69253 R10 4.21417 0.00634 0.00000 0.05183 0.05172 4.26589 R11 2.03457 -0.00021 0.00000 -0.00379 -0.00379 2.03078 R12 2.03495 0.00924 0.00000 -0.00004 0.00123 2.03618 R13 4.15739 -0.02837 0.00000 0.00000 0.00000 4.15739 R14 5.47757 -0.01658 0.00000 0.05624 0.05674 5.53431 R15 5.39971 -0.01410 0.00000 0.06770 0.06678 5.46649 R16 2.04208 0.00017 0.00000 0.00183 0.00183 2.04390 R17 1.98830 0.00363 0.00000 0.00148 0.00239 1.99069 R18 2.54111 -0.00457 0.00000 0.01914 0.01988 2.56099 R19 2.03512 -0.00003 0.00000 -0.00129 -0.00129 2.03383 R20 2.76060 0.00294 0.00000 -0.01929 -0.01916 2.74144 R21 2.03775 0.00778 0.00000 -0.00213 -0.00022 2.03753 R22 2.03536 -0.00068 0.00000 -0.00660 -0.00660 2.02876 A1 2.06688 -0.00276 0.00000 -0.00140 -0.00299 2.06389 A2 2.04601 0.00426 0.00000 -0.00858 -0.00597 2.04003 A3 2.63033 -0.00097 0.00000 -0.03206 -0.03299 2.59734 A4 2.16537 -0.00142 0.00000 0.00938 0.00835 2.17372 A5 1.49425 0.00544 0.00000 0.00172 0.00141 1.49566 A6 2.24094 -0.00817 0.00000 -0.00413 -0.00388 2.23706 A7 2.01810 0.00598 0.00000 0.01939 0.01835 2.03644 A8 1.77963 -0.00140 0.00000 0.00449 0.00419 1.78382 A9 1.43894 0.00503 0.00000 0.02830 0.02996 1.46890 A10 1.97308 0.00307 0.00000 -0.02572 -0.02538 1.94770 A11 1.57433 -0.00954 0.00000 0.01884 0.01789 1.59222 A12 2.16710 -0.00013 0.00000 -0.00242 -0.00187 2.16523 A13 2.04648 -0.00042 0.00000 -0.02039 -0.02130 2.02518 A14 1.96031 0.00505 0.00000 -0.03824 -0.03868 1.92163 A15 1.99397 0.00059 0.00000 0.00714 0.00486 1.99882 A16 2.07249 -0.00814 0.00000 0.01098 0.01296 2.08546 A17 1.71552 0.00756 0.00000 -0.02272 -0.02395 1.69157 A18 1.98013 0.00012 0.00000 0.00270 0.00256 1.98269 A19 1.58241 -0.00065 0.00000 -0.06305 -0.06237 1.52003 A20 1.60348 -0.00203 0.00000 -0.03560 -0.03674 1.56674 A21 1.74181 0.00328 0.00000 0.04872 0.04996 1.79177 A22 2.18618 0.00182 0.00000 0.09309 0.09267 2.27884 A23 1.77596 -0.00599 0.00000 -0.00889 -0.00972 1.76624 A24 2.05801 0.00375 0.00000 0.08777 0.08754 2.14555 A25 1.61854 -0.01004 0.00000 -0.04498 -0.04505 1.57349 A26 1.96595 -0.00046 0.00000 -0.01673 -0.01432 1.95163 A27 2.04032 0.00515 0.00000 -0.00952 -0.01287 2.02745 A28 2.19096 -0.00003 0.00000 0.00800 0.00865 2.19960 A29 2.29905 0.00156 0.00000 0.14399 0.14441 2.44346 A30 1.34924 -0.00369 0.00000 -0.01064 -0.01121 1.33803 A31 2.06516 -0.00393 0.00000 0.00079 0.00023 2.06539 A32 2.14618 0.00439 0.00000 0.01577 0.01428 2.16046 A33 2.06171 -0.00030 0.00000 -0.00088 -0.00493 2.05679 A34 1.74978 0.00430 0.00000 -0.02613 -0.02638 1.72340 A35 1.52345 -0.00047 0.00000 -0.03671 -0.03592 1.48753 A36 2.06191 0.00591 0.00000 -0.05074 -0.05173 2.01018 A37 1.78274 0.00226 0.00000 0.04413 0.04590 1.82863 A38 1.52618 -0.00136 0.00000 -0.00964 -0.00976 1.51642 A39 2.09427 -0.00862 0.00000 -0.00010 -0.00066 2.09361 A40 1.97230 0.00236 0.00000 0.02019 0.01950 1.99180 A41 1.94110 0.00210 0.00000 -0.00749 -0.00633 1.93477 A42 0.43822 -0.00401 0.00000 -0.01222 -0.01091 0.42731 D1 2.68605 0.00520 0.00000 -0.06982 -0.07038 2.61567 D2 -0.09090 0.00114 0.00000 -0.02924 -0.02977 -0.12068 D3 -2.49234 -0.00238 0.00000 -0.04639 -0.04713 -2.53947 D4 -2.12706 -0.00132 0.00000 -0.02165 -0.02268 -2.14974 D5 -0.56531 0.00629 0.00000 -0.07705 -0.07740 -0.64271 D6 2.94092 0.00223 0.00000 -0.03648 -0.03679 2.90413 D7 0.53948 -0.00129 0.00000 -0.05362 -0.05415 0.48533 D8 0.90477 -0.00023 0.00000 -0.02888 -0.02970 0.87507 D9 -0.14798 0.00257 0.00000 -0.01135 -0.01122 -0.15920 D10 -2.92493 -0.00149 0.00000 0.02923 0.02938 -2.89555 D11 0.95682 -0.00500 0.00000 0.01208 0.01203 0.96885 D12 1.32210 -0.00394 0.00000 0.03682 0.03648 1.35858 D13 1.82797 -0.00274 0.00000 0.13716 0.13711 1.96508 D14 -0.58319 0.00676 0.00000 0.10893 0.10872 -0.47447 D15 -2.80583 0.00015 0.00000 0.05784 0.05771 -2.74812 D16 -1.20506 -0.00341 0.00000 0.14391 0.14389 -1.06117 D17 2.66696 0.00608 0.00000 0.11568 0.11550 2.78246 D18 0.44433 -0.00053 0.00000 0.06460 0.06449 0.50881 D19 -2.99665 -0.00444 0.00000 -0.00368 -0.00635 -3.00300 D20 -0.43045 0.00106 0.00000 -0.08649 -0.08702 -0.51747 D21 0.92408 -0.00212 0.00000 0.01120 0.01065 0.93474 D22 -2.57447 0.00242 0.00000 -0.02089 -0.02096 -2.59542 D23 -0.48101 -0.00198 0.00000 -0.04075 -0.04224 -0.52325 D24 2.59005 0.00524 0.00000 -0.01267 -0.01600 2.57405 D25 -1.32844 0.00799 0.00000 0.05591 0.05531 -1.27313 D26 0.27395 -0.00214 0.00000 -0.04487 -0.04710 0.22685 D27 2.63864 0.00060 0.00000 0.02371 0.02422 2.66286 D28 2.76814 0.00484 0.00000 -0.02728 -0.02963 2.73851 D29 -1.48127 0.00148 0.00000 -0.01003 -0.00980 -1.49107 D30 -1.29998 -0.00163 0.00000 -0.06317 -0.06307 -1.36306 D31 0.67038 0.00079 0.00000 -0.04976 -0.04885 0.62153 D32 0.70064 -0.00055 0.00000 -0.06818 -0.06770 0.63293 D33 2.67100 0.00188 0.00000 -0.05478 -0.05348 2.61752 D34 -2.55008 -0.00299 0.00000 -0.18446 -0.18436 -2.73445 D35 0.43601 -0.00186 0.00000 -0.06503 -0.06535 0.37066 D36 -0.10550 -0.00176 0.00000 -0.06693 -0.06834 -0.17384 D37 2.88059 -0.00063 0.00000 0.05250 0.05068 2.93127 D38 2.56876 0.01020 0.00000 -0.11847 -0.11784 2.45092 D39 -0.72833 0.01133 0.00000 0.00096 0.00117 -0.72716 D40 1.26164 -0.00099 0.00000 0.03206 0.03206 1.29370 D41 1.41006 0.00010 0.00000 0.05371 0.05216 1.46222 D42 -2.67853 0.00088 0.00000 0.06759 0.06696 -2.61157 D43 -0.33372 -0.00276 0.00000 0.07991 0.07996 -0.25376 D44 0.55785 -0.00196 0.00000 0.07209 0.07264 0.63049 D45 0.70626 -0.00088 0.00000 0.09374 0.09274 0.79900 D46 2.90087 -0.00009 0.00000 0.10762 0.10753 3.00840 D47 -1.03751 -0.00374 0.00000 0.11994 0.12054 -0.91697 D48 -2.73895 -0.00114 0.00000 0.19144 0.19153 -2.54742 D49 -2.59054 -0.00005 0.00000 0.21308 0.21163 -2.37891 D50 -0.39594 0.00073 0.00000 0.22696 0.22643 -0.16951 D51 1.94887 -0.00291 0.00000 0.23928 0.23943 2.18830 D52 -0.31575 0.00231 0.00000 -0.11361 -0.11332 -0.42907 D53 -2.63593 -0.00117 0.00000 -0.08498 -0.08440 -2.72033 D54 1.28965 0.00220 0.00000 -0.10843 -0.10760 1.18205 Item Value Threshold Converged? Maximum Force 0.004407 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.229697 0.001800 NO RMS Displacement 0.054123 0.001200 NO Predicted change in Energy= 5.861569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077634 -0.373044 -0.210475 2 1 0 0.070369 -1.212523 0.464081 3 6 0 1.180362 -0.167378 -0.963775 4 1 0 1.242899 0.266840 -1.919850 5 6 0 -1.057916 0.540282 -0.139414 6 1 0 -0.818785 1.521607 0.227564 7 1 0 -2.012870 0.173885 0.199430 8 1 0 2.034528 -0.796700 -0.755932 9 1 0 2.113224 2.697304 -1.131714 10 6 0 1.265389 2.028205 -1.074152 11 1 0 1.186435 1.576910 -0.125567 12 6 0 0.239698 2.289090 -1.920623 13 1 0 0.252322 3.215478 -2.468320 14 6 0 -0.856754 1.371513 -2.166376 15 1 0 -1.702436 1.688603 -2.755293 16 1 0 -0.546828 0.381989 -2.444496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076941 0.000000 3 C 1.351210 2.088824 0.000000 4 H 2.165469 3.040800 1.051919 0.000000 5 C 1.459003 2.170152 2.488020 2.922066 0.000000 6 H 2.141296 2.884788 2.875508 3.230536 1.074641 7 H 2.199401 2.516358 3.415588 3.885874 1.077497 8 H 2.075196 2.349310 1.081131 1.764227 3.425029 9 H 3.797281 4.691115 3.017422 2.699218 3.961506 10 C 2.814729 3.781078 2.200000 1.954001 2.912970 11 H 2.244765 3.061735 1.935244 2.222369 2.472225 12 C 3.168253 4.239903 2.799043 2.257412 2.813331 13 H 4.243333 5.314064 3.816887 3.158564 3.781163 14 C 2.782465 3.802118 2.822105 2.385292 2.199997 15 H 3.727619 4.682279 3.868427 3.375555 2.928629 16 H 2.439443 3.373903 2.340411 1.868592 2.366362 6 7 8 9 10 6 H 0.000000 7 H 1.800829 0.000000 8 H 3.805680 4.270384 0.000000 9 H 3.438979 5.016397 3.515034 0.000000 10 C 2.508961 3.975864 2.944983 1.081587 0.000000 11 H 2.036827 3.508512 2.598201 1.768206 1.053430 12 C 2.514781 3.747369 3.754999 2.073431 1.355217 13 H 3.359205 4.636731 4.712335 2.349037 2.092755 14 C 2.398941 2.892742 3.879434 3.413066 2.475417 15 H 3.115472 3.334835 4.913153 4.267640 3.427761 16 H 2.917635 3.030335 3.302113 3.762972 2.805708 11 12 13 14 15 11 H 0.000000 12 C 2.150752 0.000000 13 H 3.007650 1.076256 0.000000 14 C 2.895118 1.450707 2.172885 0.000000 15 H 3.908133 2.197531 2.496954 1.078215 0.000000 16 H 3.132007 2.128403 2.944124 1.073574 1.771797 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 1.581257 -0.057346 0.020461 2 1 0 2.651191 -0.143139 -0.067192 3 6 0 0.901341 -1.081321 0.581673 4 1 0 0.005609 -1.042915 1.131875 5 6 0 0.959063 1.104528 -0.605330 6 1 0 0.331512 0.875254 -1.447035 7 1 0 1.529375 2.010638 -0.726610 8 1 0 1.466865 -1.975516 0.804028 9 1 0 -1.638753 -1.877096 -0.839419 10 6 0 -0.983230 -1.065768 -0.553294 11 1 0 -0.076177 -1.087889 -1.088533 12 6 0 -1.584752 0.039212 -0.049506 13 1 0 -2.656514 0.112281 -0.115183 14 6 0 -0.871724 1.114000 0.614552 15 1 0 -1.391467 2.019835 0.882652 16 1 0 -0.233368 0.788718 1.414086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9235635 3.3423647 2.5038268 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 229.3742267871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.497527137 A.U. after 14 cycles Convg = 0.5580D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001847230 0.000949836 0.002255244 2 1 0.001819333 0.001133503 0.001492577 3 6 -0.000250367 -0.082204086 0.005064096 4 1 -0.002713895 -0.002415095 -0.002511949 5 6 0.007935162 0.020012954 -0.055715378 6 1 -0.002638800 -0.001061872 0.002441032 7 1 0.001588065 -0.002404465 -0.002141306 8 1 -0.000284588 0.000353650 0.000533866 9 1 0.000986191 -0.001044853 -0.000763071 10 6 -0.001643509 0.086611398 0.005133905 11 1 0.001461128 0.001728242 -0.000039896 12 6 -0.002463494 -0.002780925 -0.001568615 13 1 0.004656733 -0.003845296 -0.006391140 14 6 -0.003590644 -0.022528808 0.048286624 15 1 -0.001640493 0.006111003 0.008600246 16 1 -0.001373593 0.001384815 -0.004676235 ------------------------------------------------------------------- Cartesian Forces: Max 0.086611398 RMS 0.020935278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035306862 RMS 0.006084246 Search for a saddle point. Step number 58 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 57 58 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00416 0.00517 0.00733 0.01341 0.01407 Eigenvalues --- 0.01787 0.01972 0.02128 0.02409 0.02597 Eigenvalues --- 0.02739 0.02824 0.03405 0.03569 0.04097 Eigenvalues --- 0.04821 0.05380 0.06526 0.07369 0.07598 Eigenvalues --- 0.07787 0.08991 0.09126 0.10882 0.11753 Eigenvalues --- 0.12001 0.19664 0.25212 0.28843 0.33021 Eigenvalues --- 0.34328 0.37819 0.39034 0.39398 0.40020 Eigenvalues --- 0.40287 0.40373 0.40460 0.50255 0.53515 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D51 D50 D49 D48 D47 1 0.31045 0.27433 0.24224 0.21851 0.21152 D54 D13 D34 D20 D52 1 -0.20644 0.20486 -0.19431 -0.19129 -0.18661 RFO step: Lambda0=1.345250102D-02 Lambda=-1.36816510D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.05780293 RMS(Int)= 0.00637708 Iteration 2 RMS(Cart)= 0.00439715 RMS(Int)= 0.00211646 Iteration 3 RMS(Cart)= 0.00003268 RMS(Int)= 0.00211615 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00211615 Iteration 1 RMS(Cart)= 0.00004781 RMS(Int)= 0.00006823 Iteration 2 RMS(Cart)= 0.00002644 RMS(Int)= 0.00007615 Iteration 3 RMS(Cart)= 0.00001470 RMS(Int)= 0.00008625 Iteration 4 RMS(Cart)= 0.00000821 RMS(Int)= 0.00009313 Iteration 5 RMS(Cart)= 0.00000461 RMS(Int)= 0.00009729 Iteration 6 RMS(Cart)= 0.00000260 RMS(Int)= 0.00009973 Iteration 7 RMS(Cart)= 0.00000147 RMS(Int)= 0.00010113 Iteration 8 RMS(Cart)= 0.00000084 RMS(Int)= 0.00010192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03512 0.00004 0.00000 -0.00065 -0.00065 2.03447 R2 2.55342 -0.00551 0.00000 0.01567 0.01698 2.57040 R3 2.75712 -0.00088 0.00000 -0.03279 -0.03218 2.72493 R4 7.04418 0.00315 0.00000 -0.07634 -0.07930 6.96488 R5 1.98784 0.00700 0.00000 0.00571 0.00582 1.99366 R6 2.04304 -0.00033 0.00000 -0.00099 -0.00099 2.04205 R7 4.15740 0.03531 0.00000 0.00000 0.00000 4.15740 R8 3.65708 0.01842 0.00000 -0.01129 -0.01017 3.64691 R9 3.69253 0.01922 0.00000 -0.00928 -0.00930 3.68323 R10 4.26589 0.00442 0.00000 -0.02952 -0.03078 4.23510 R11 2.03078 -0.00072 0.00000 -0.00693 -0.00693 2.02385 R12 2.03618 0.00726 0.00000 0.00458 0.00537 2.04154 R13 4.15739 -0.02300 0.00000 0.00000 0.00001 4.15740 R14 5.53431 -0.01404 0.00000 0.07552 0.07604 5.61035 R15 5.46649 -0.01168 0.00000 0.05798 0.05739 5.52388 R16 2.04390 0.00017 0.00000 0.00150 0.00150 2.04540 R17 1.99069 0.00411 0.00000 0.00088 0.00148 1.99218 R18 2.56099 -0.00591 0.00000 0.02361 0.02412 2.58511 R19 2.03383 0.00000 0.00000 -0.00127 -0.00127 2.03256 R20 2.74144 0.00091 0.00000 -0.03101 -0.03040 2.71104 R21 2.03753 0.00658 0.00000 -0.00154 0.00072 2.03825 R22 2.02876 -0.00046 0.00000 -0.00730 -0.00730 2.02146 A1 2.06389 -0.00218 0.00000 -0.00085 -0.01108 2.05280 A2 2.04003 0.00415 0.00000 0.00239 0.01189 2.05192 A3 2.59734 0.00015 0.00000 -0.07957 -0.08407 2.51327 A4 2.17372 -0.00187 0.00000 0.00552 0.00404 2.17775 A5 1.49566 0.00381 0.00000 -0.01179 -0.01321 1.48245 A6 2.23706 -0.00649 0.00000 -0.01543 -0.01459 2.22246 A7 2.03644 0.00321 0.00000 0.00915 0.00566 2.04210 A8 1.78382 -0.00058 0.00000 -0.00381 -0.00340 1.78042 A9 1.46890 0.00521 0.00000 0.01650 0.01735 1.48625 A10 1.94770 0.00416 0.00000 -0.01926 -0.01934 1.92836 A11 1.59222 -0.00947 0.00000 -0.00418 -0.00436 1.58785 A12 2.16523 0.00072 0.00000 0.06010 0.05967 2.22490 A13 2.02518 0.00002 0.00000 0.05685 0.05629 2.08148 A14 1.92163 0.00507 0.00000 -0.00407 -0.00450 1.91712 A15 1.99882 0.00168 0.00000 0.02924 0.02691 2.02573 A16 2.08546 -0.00809 0.00000 -0.00799 -0.00587 2.07958 A17 1.69157 0.00677 0.00000 -0.03035 -0.03150 1.66007 A18 1.98269 0.00043 0.00000 0.00285 0.00273 1.98542 A19 1.52003 -0.00037 0.00000 -0.04332 -0.04191 1.47813 A20 1.56674 -0.00158 0.00000 -0.02069 -0.02147 1.54526 A21 1.79177 0.00253 0.00000 0.04963 0.05099 1.84276 A22 2.27884 0.00079 0.00000 0.06157 0.06170 2.34055 A23 1.76624 -0.00555 0.00000 -0.02281 -0.02357 1.74267 A24 2.14555 0.00272 0.00000 0.06318 0.06267 2.20822 A25 1.57349 -0.00891 0.00000 -0.00378 -0.00353 1.56996 A26 1.95163 0.00008 0.00000 -0.02634 -0.02514 1.92649 A27 2.02745 0.00515 0.00000 0.00131 -0.00007 2.02738 A28 2.19960 -0.00032 0.00000 0.00828 0.00846 2.20807 A29 2.44346 0.00084 0.00000 0.13419 0.13470 2.57816 A30 1.33803 -0.00396 0.00000 -0.01824 -0.01907 1.31896 A31 2.06539 -0.00514 0.00000 -0.01238 -0.01220 2.05319 A32 2.16046 0.00391 0.00000 0.01168 0.01021 2.17067 A33 2.05679 0.00124 0.00000 0.00421 -0.00001 2.05678 A34 1.72340 0.00439 0.00000 -0.02911 -0.02938 1.69401 A35 1.48753 -0.00059 0.00000 -0.07390 -0.07310 1.41443 A36 2.01018 0.00557 0.00000 -0.04813 -0.04865 1.96154 A37 1.82863 0.00137 0.00000 0.06225 0.06432 1.89296 A38 1.51642 -0.00144 0.00000 -0.05442 -0.05502 1.46140 A39 2.09361 -0.00768 0.00000 0.00615 0.00399 2.09760 A40 1.99180 0.00233 0.00000 0.01822 0.01702 2.00882 A41 1.93477 0.00221 0.00000 0.00043 0.00291 1.93768 A42 0.42731 -0.00280 0.00000 -0.01054 -0.00817 0.41913 D1 2.61567 0.00502 0.00000 -0.10854 -0.10996 2.50571 D2 -0.12068 0.00108 0.00000 -0.02488 -0.02622 -0.14689 D3 -2.53947 -0.00224 0.00000 -0.11545 -0.11660 -2.65607 D4 -2.14974 -0.00203 0.00000 -0.09860 -0.10007 -2.24981 D5 -0.64271 0.00637 0.00000 -0.03438 -0.03472 -0.67743 D6 2.90413 0.00242 0.00000 0.04928 0.04902 2.95315 D7 0.48533 -0.00089 0.00000 -0.04128 -0.04136 0.44397 D8 0.87507 -0.00069 0.00000 -0.02443 -0.02483 0.85024 D9 -0.15920 0.00240 0.00000 0.03864 0.03835 -0.12085 D10 -2.89555 -0.00155 0.00000 0.12230 0.12209 -2.77346 D11 0.96885 -0.00486 0.00000 0.03173 0.03171 1.00055 D12 1.35858 -0.00466 0.00000 0.04859 0.04824 1.40682 D13 1.96508 -0.00323 0.00000 0.18997 0.19073 2.15582 D14 -0.47447 0.00474 0.00000 0.15446 0.15464 -0.31983 D15 -2.74812 -0.00034 0.00000 0.13176 0.13187 -2.61625 D16 -1.06117 -0.00418 0.00000 0.11693 0.11693 -0.94424 D17 2.78246 0.00379 0.00000 0.08142 0.08083 2.86329 D18 0.50881 -0.00129 0.00000 0.05872 0.05806 0.56688 D19 -3.00300 -0.00324 0.00000 0.05154 0.03943 -2.96357 D20 -0.51747 0.00092 0.00000 -0.14259 -0.14133 -0.65880 D21 0.93474 -0.00165 0.00000 -0.01864 -0.01888 0.91586 D22 -2.59542 0.00210 0.00000 -0.09347 -0.09347 -2.68890 D23 -0.52325 -0.00126 0.00000 -0.03740 -0.03835 -0.56159 D24 2.57405 0.00417 0.00000 -0.01551 -0.01639 2.55767 D25 -1.27313 0.00614 0.00000 0.03216 0.03148 -1.24165 D26 0.22685 -0.00081 0.00000 -0.08337 -0.08512 0.14174 D27 2.66286 0.00116 0.00000 -0.03569 -0.03725 2.62561 D28 2.73851 0.00390 0.00000 -0.04262 -0.04510 2.69341 D29 -1.49107 0.00133 0.00000 -0.01027 -0.00926 -1.50032 D30 -1.36306 -0.00172 0.00000 -0.07150 -0.07168 -1.43474 D31 0.62153 0.00045 0.00000 -0.06208 -0.05957 0.56196 D32 0.63293 -0.00008 0.00000 -0.04680 -0.04712 0.58581 D33 2.61752 0.00210 0.00000 -0.03738 -0.03501 2.58251 D34 -2.73445 -0.00177 0.00000 -0.16953 -0.16886 -2.90330 D35 0.37066 -0.00177 0.00000 -0.05346 -0.05376 0.31690 D36 -0.17384 -0.00146 0.00000 -0.09860 -0.09890 -0.27274 D37 2.93127 -0.00147 0.00000 0.01747 0.01619 2.94746 D38 2.45092 0.01004 0.00000 -0.14490 -0.14370 2.30722 D39 -0.72716 0.01003 0.00000 -0.02883 -0.02861 -0.75577 D40 1.29370 -0.00130 0.00000 0.03556 0.03551 1.32921 D41 1.46222 -0.00053 0.00000 0.04581 0.04511 1.50733 D42 -2.61157 -0.00026 0.00000 0.09631 0.09546 -2.51611 D43 -0.25376 -0.00293 0.00000 0.12754 0.12771 -0.12605 D44 0.63049 -0.00200 0.00000 0.06732 0.06774 0.69822 D45 0.79900 -0.00123 0.00000 0.07758 0.07734 0.87635 D46 3.00840 -0.00096 0.00000 0.12808 0.12768 3.13609 D47 -0.91697 -0.00364 0.00000 0.15931 0.15994 -0.75704 D48 -2.54742 -0.00213 0.00000 0.18253 0.18281 -2.36461 D49 -2.37891 -0.00136 0.00000 0.19279 0.19242 -2.18649 D50 -0.16951 -0.00109 0.00000 0.24329 0.24276 0.07325 D51 2.18830 -0.00377 0.00000 0.27452 0.27501 2.46331 D52 -0.42907 0.00240 0.00000 -0.13739 -0.13480 -0.56387 D53 -2.72033 -0.00040 0.00000 -0.13563 -0.13337 -2.85369 D54 1.18205 0.00196 0.00000 -0.17307 -0.17015 1.01189 Item Value Threshold Converged? Maximum Force 0.003386 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.224221 0.001800 NO RMS Displacement 0.059646 0.001200 NO Predicted change in Energy= 9.980877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056214 -0.353980 -0.218198 2 1 0 -0.001938 -1.251533 0.373474 3 6 0 1.178038 -0.161223 -0.962835 4 1 0 1.242916 0.276189 -1.920691 5 6 0 -1.039567 0.578709 -0.125257 6 1 0 -0.783808 1.578048 0.162661 7 1 0 -1.986296 0.240615 0.270372 8 1 0 1.995796 -0.849830 -0.805343 9 1 0 2.090577 2.749081 -1.115861 10 6 0 1.279442 2.033408 -1.078218 11 1 0 1.235438 1.578000 -0.128461 12 6 0 0.224686 2.272638 -1.915854 13 1 0 0.144555 3.253591 -2.349667 14 6 0 -0.828331 1.334919 -2.180380 15 1 0 -1.631927 1.596713 -2.850501 16 1 0 -0.508522 0.326715 -2.340156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076597 0.000000 3 C 1.360194 2.089699 0.000000 4 H 2.168837 3.024365 1.055000 0.000000 5 C 1.441972 2.162220 2.483306 2.919730 0.000000 6 H 2.140893 2.943178 2.853182 3.184776 1.070975 7 H 2.182680 2.484918 3.419837 3.902542 1.080337 8 H 2.086284 2.354127 1.080606 1.754636 3.422961 9 H 3.817515 4.754120 3.053852 2.735229 3.935684 10 C 2.817009 3.813159 2.200000 1.949081 2.898635 11 H 2.265208 3.128785 1.929863 2.215142 2.484801 12 C 3.132018 4.208582 2.782230 2.241121 2.770192 13 H 4.191125 5.266223 3.827838 3.202396 3.674933 14 C 2.735864 3.727577 2.783231 2.340600 2.200001 15 H 3.685653 4.600368 3.814385 3.297432 2.968868 16 H 2.298907 3.179824 2.231497 1.801676 2.291568 6 7 8 9 10 6 H 0.000000 7 H 1.801751 0.000000 8 H 3.815471 4.266531 0.000000 9 H 3.356788 4.983467 3.613525 0.000000 10 C 2.450333 3.962051 2.983401 1.082379 0.000000 11 H 2.040124 3.511017 2.632617 1.754324 1.054216 12 C 2.412413 3.714451 3.757641 2.085314 1.367982 13 H 3.159287 4.525832 4.759211 2.358773 2.096043 14 C 2.356042 2.923110 3.826166 3.413661 2.478983 15 H 3.130304 3.421174 4.829971 4.265439 3.436242 16 H 2.811709 3.001014 3.164097 3.757934 2.775266 11 12 13 14 15 11 H 0.000000 12 C 2.167698 0.000000 13 H 2.988543 1.075586 0.000000 14 C 2.920377 1.434620 2.157885 0.000000 15 H 3.953686 2.185739 2.480316 1.078594 0.000000 16 H 3.081996 2.122319 2.998866 1.069711 1.770703 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 1.564453 -0.052932 0.002240 2 1 0 2.640126 -0.097480 0.004109 3 6 0 0.889505 -1.088588 0.569682 4 1 0 -0.004833 -1.040627 1.127252 5 6 0 0.944477 1.076753 -0.644847 6 1 0 0.247039 0.847954 -1.424732 7 1 0 1.532426 1.963324 -0.833091 8 1 0 1.470226 -1.952462 0.859848 9 1 0 -1.700552 -1.828974 -0.868875 10 6 0 -1.007696 -1.063553 -0.543872 11 1 0 -0.104822 -1.132454 -1.083726 12 6 0 -1.564730 0.075965 -0.031440 13 1 0 -2.610103 0.247617 -0.217492 14 6 0 -0.829711 1.098475 0.655841 15 1 0 -1.337708 1.973806 1.028803 16 1 0 -0.109594 0.742579 1.362277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9374930 3.3704913 2.5564931 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 230.3297901334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.487144236 A.U. after 14 cycles Convg = 0.5328D-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 -0.001437873 0.000527907 0.004336338 2 1 0.001962415 0.002007387 0.003090245 3 6 0.000337183 -0.074888018 -0.003468330 4 1 -0.001528393 -0.002905452 -0.000539130 5 6 0.004743832 0.009852552 -0.038205252 6 1 -0.002752009 -0.001063406 0.002422535 7 1 0.002798398 -0.001863083 -0.003364638 8 1 0.000568044 0.001236779 0.003599092 9 1 0.000870695 -0.001006062 -0.002845088 10 6 -0.002723046 0.077684892 0.007850251 11 1 -0.000033542 0.000821959 0.000917777 12 6 -0.005203000 -0.001674477 0.002117683 13 1 0.007664164 -0.003709509 -0.010728365 14 6 0.001541886 -0.015617373 0.032411164 15 1 -0.003754667 0.007784221 0.010609810 16 1 -0.003054088 0.002811683 -0.008204092 ------------------------------------------------------------------- Cartesian Forces: Max 0.077684892 RMS 0.017799295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031168875 RMS 0.005100142 Search for a saddle point. Step number 59 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 58 59 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00446 0.00558 0.00779 0.01326 0.01412 Eigenvalues --- 0.01731 0.01941 0.02119 0.02397 0.02556 Eigenvalues --- 0.02727 0.02804 0.03380 0.03527 0.04203 Eigenvalues --- 0.04819 0.05348 0.06463 0.07281 0.07492 Eigenvalues --- 0.07737 0.08678 0.09040 0.10569 0.11481 Eigenvalues --- 0.11738 0.19163 0.24547 0.28687 0.32950 Eigenvalues --- 0.34157 0.37698 0.39031 0.39366 0.40024 Eigenvalues --- 0.40285 0.40370 0.40463 0.50120 0.53149 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D13 D14 D15 D3 D16 1 0.34976 0.30017 0.23879 -0.23798 0.23719 D4 D22 D17 D51 A3 1 -0.22520 -0.19823 0.18760 0.17754 -0.17589 RFO step: Lambda0=1.277072319D-02 Lambda=-9.18777821D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.04862687 RMS(Int)= 0.00456971 Iteration 2 RMS(Cart)= 0.00337191 RMS(Int)= 0.00132338 Iteration 3 RMS(Cart)= 0.00002193 RMS(Int)= 0.00132311 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00132311 Iteration 1 RMS(Cart)= 0.00008259 RMS(Int)= 0.00011977 Iteration 2 RMS(Cart)= 0.00004754 RMS(Int)= 0.00013358 Iteration 3 RMS(Cart)= 0.00002738 RMS(Int)= 0.00015183 Iteration 4 RMS(Cart)= 0.00001577 RMS(Int)= 0.00016469 Iteration 5 RMS(Cart)= 0.00000909 RMS(Int)= 0.00017270 Iteration 6 RMS(Cart)= 0.00000524 RMS(Int)= 0.00017750 Iteration 7 RMS(Cart)= 0.00000302 RMS(Int)= 0.00018032 Iteration 8 RMS(Cart)= 0.00000174 RMS(Int)= 0.00018197 Iteration 9 RMS(Cart)= 0.00000101 RMS(Int)= 0.00018292 Iteration 10 RMS(Cart)= 0.00000058 RMS(Int)= 0.00018348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03447 -0.00008 0.00000 -0.00052 -0.00052 2.03395 R2 2.57040 -0.00266 0.00000 0.01668 0.01759 2.58798 R3 2.72493 -0.00054 0.00000 -0.02410 -0.02367 2.70127 R4 6.96488 0.00427 0.00000 -0.02032 -0.02134 6.94354 R5 1.99366 0.00584 0.00000 -0.00336 -0.00269 1.99097 R6 2.04205 0.00017 0.00000 0.00302 0.00302 2.04507 R7 4.15740 0.03117 0.00000 0.00000 0.00000 4.15740 R8 3.64691 0.01675 0.00000 0.05604 0.05704 3.70396 R9 3.68323 0.01642 0.00000 -0.06498 -0.06308 3.62014 R10 4.23510 0.00566 0.00000 0.07140 0.07224 4.30734 R11 2.02385 -0.00100 0.00000 -0.00435 -0.00435 2.01950 R12 2.04154 0.00322 0.00000 -0.01462 -0.01388 2.02766 R13 4.15740 -0.01385 0.00000 0.00000 0.00000 4.15739 R14 5.61035 -0.01027 0.00000 -0.00090 -0.00086 5.60949 R15 5.52388 -0.00825 0.00000 0.03427 0.03332 5.55720 R16 2.04540 0.00009 0.00000 -0.00105 -0.00105 2.04435 R17 1.99218 0.00522 0.00000 0.00418 0.00383 1.99601 R18 2.58511 -0.00530 0.00000 0.00631 0.00535 2.59046 R19 2.03256 0.00037 0.00000 0.00136 0.00136 2.03392 R20 2.71104 0.00015 0.00000 -0.01225 -0.01309 2.69795 R21 2.03825 0.00284 0.00000 -0.00054 0.00005 2.03830 R22 2.02146 -0.00234 0.00000 -0.00716 -0.00716 2.01430 A1 2.05280 -0.00110 0.00000 -0.02771 -0.03310 2.01971 A2 2.05192 0.00235 0.00000 0.00765 0.01122 2.06314 A3 2.51327 0.00129 0.00000 -0.12916 -0.13023 2.38304 A4 2.17775 -0.00123 0.00000 0.02330 0.02144 2.19920 A5 1.48245 0.00283 0.00000 0.05221 0.05144 1.53389 A6 2.22246 -0.00495 0.00000 0.01969 0.01929 2.24175 A7 2.04210 0.00203 0.00000 -0.02182 -0.02474 2.01736 A8 1.78042 -0.00064 0.00000 -0.02752 -0.02736 1.75307 A9 1.48625 0.00341 0.00000 -0.02298 -0.02195 1.46430 A10 1.92836 0.00426 0.00000 -0.01512 -0.01188 1.91648 A11 1.58785 -0.00822 0.00000 -0.03187 -0.03188 1.55598 A12 2.22490 0.00041 0.00000 0.10924 0.10936 2.33426 A13 2.08148 0.00012 0.00000 0.11079 0.10994 2.19142 A14 1.91712 0.00470 0.00000 -0.00476 -0.00714 1.90998 A15 2.02573 0.00113 0.00000 0.01474 0.01350 2.03923 A16 2.07958 -0.00535 0.00000 0.00764 0.00825 2.08783 A17 1.66007 0.00573 0.00000 -0.00356 -0.00477 1.65530 A18 1.98542 0.00025 0.00000 -0.01107 -0.01079 1.97463 A19 1.47813 -0.00077 0.00000 -0.05339 -0.05187 1.42626 A20 1.54526 -0.00152 0.00000 -0.05693 -0.05602 1.48925 A21 1.84276 0.00122 0.00000 0.03377 0.03326 1.87602 A22 2.34055 -0.00010 0.00000 -0.03822 -0.03747 2.30308 A23 1.74267 -0.00384 0.00000 0.02650 0.02577 1.76844 A24 2.20822 0.00137 0.00000 -0.06968 -0.07019 2.13803 A25 1.56996 -0.00775 0.00000 0.02707 0.02680 1.59677 A26 1.92649 0.00173 0.00000 -0.00187 -0.00084 1.92565 A27 2.02738 0.00383 0.00000 -0.00304 -0.00354 2.02384 A28 2.20807 -0.00129 0.00000 -0.00620 -0.00666 2.20141 A29 2.57816 -0.00017 0.00000 -0.01447 -0.01494 2.56322 A30 1.31896 -0.00247 0.00000 0.05864 0.05776 1.37672 A31 2.05319 -0.00498 0.00000 0.00882 0.00770 2.06089 A32 2.17067 0.00355 0.00000 -0.00462 -0.00423 2.16644 A33 2.05678 0.00150 0.00000 -0.00570 -0.00518 2.05159 A34 1.69401 0.00402 0.00000 -0.01504 -0.01412 1.67989 A35 1.41443 0.00009 0.00000 -0.01503 -0.01486 1.39957 A36 1.96154 0.00453 0.00000 -0.03379 -0.03264 1.92889 A37 1.89296 0.00016 0.00000 0.00990 0.00950 1.90245 A38 1.46140 -0.00072 0.00000 -0.01034 -0.01048 1.45092 A39 2.09760 -0.00552 0.00000 -0.00883 -0.01050 2.08709 A40 2.00882 0.00305 0.00000 0.03272 0.03238 2.04120 A41 1.93768 0.00044 0.00000 0.00715 0.00803 1.94571 A42 0.41913 -0.00130 0.00000 -0.00232 -0.00305 0.41608 D1 2.50571 0.00524 0.00000 -0.12252 -0.12087 2.38485 D2 -0.14689 0.00046 0.00000 -0.07323 -0.07384 -0.22073 D3 -2.65607 -0.00159 0.00000 -0.18678 -0.18615 -2.84222 D4 -2.24981 -0.00194 0.00000 -0.18273 -0.18180 -2.43161 D5 -0.67743 0.00591 0.00000 -0.02781 -0.02674 -0.70417 D6 2.95315 0.00113 0.00000 0.02148 0.02029 2.97343 D7 0.44397 -0.00091 0.00000 -0.09207 -0.09203 0.35195 D8 0.85024 -0.00126 0.00000 -0.08802 -0.08768 0.76256 D9 -0.12085 0.00176 0.00000 0.02545 0.02666 -0.09418 D10 -2.77346 -0.00302 0.00000 0.07474 0.07369 -2.69976 D11 1.00055 -0.00507 0.00000 -0.03881 -0.03862 0.96193 D12 1.40682 -0.00542 0.00000 -0.03475 -0.03427 1.37254 D13 2.15582 -0.00335 0.00000 0.23872 0.24043 2.39625 D14 -0.31983 0.00250 0.00000 0.22567 0.22739 -0.09244 D15 -2.61625 -0.00136 0.00000 0.17836 0.18068 -2.43557 D16 -0.94424 -0.00395 0.00000 0.14483 0.14515 -0.79910 D17 2.86329 0.00190 0.00000 0.13178 0.13211 2.99540 D18 0.56688 -0.00196 0.00000 0.08447 0.08540 0.65227 D19 -2.96357 -0.00272 0.00000 0.17013 0.16337 -2.80020 D20 -0.65880 0.00149 0.00000 0.06130 0.06340 -0.59540 D21 0.91586 -0.00181 0.00000 -0.09657 -0.09642 0.81944 D22 -2.68890 0.00240 0.00000 -0.14556 -0.14488 -2.83378 D23 -0.56159 -0.00010 0.00000 -0.04220 -0.04174 -0.60333 D24 2.55767 0.00381 0.00000 0.05196 0.05247 2.61014 D25 -1.24165 0.00465 0.00000 0.03480 0.03456 -1.20709 D26 0.14174 0.00070 0.00000 -0.00135 -0.00388 0.13785 D27 2.62561 0.00154 0.00000 -0.01850 -0.02180 2.60381 D28 2.69341 0.00274 0.00000 0.01861 0.01967 2.71308 D29 -1.50032 0.00145 0.00000 0.09686 0.09678 -1.40355 D30 -1.43474 -0.00057 0.00000 -0.02379 -0.02277 -1.45751 D31 0.56196 0.00206 0.00000 0.01019 0.01114 0.57310 D32 0.58581 0.00019 0.00000 -0.01166 -0.01074 0.57507 D33 2.58251 0.00282 0.00000 0.02232 0.02317 2.60568 D34 -2.90330 0.00016 0.00000 0.00450 0.00415 -2.89915 D35 0.31690 -0.00086 0.00000 0.02787 0.02731 0.34421 D36 -0.27274 -0.00034 0.00000 -0.02789 -0.02846 -0.30120 D37 2.94746 -0.00136 0.00000 -0.00452 -0.00530 2.94216 D38 2.30722 0.00948 0.00000 -0.05208 -0.05155 2.25567 D39 -0.75577 0.00846 0.00000 -0.02871 -0.02839 -0.78416 D40 1.32921 -0.00205 0.00000 -0.01793 -0.01905 1.31016 D41 1.50733 -0.00147 0.00000 -0.01130 -0.01308 1.49425 D42 -2.51611 -0.00187 0.00000 -0.04194 -0.04317 -2.55929 D43 -0.12605 -0.00421 0.00000 0.00327 0.00245 -0.12360 D44 0.69822 -0.00241 0.00000 -0.02549 -0.02492 0.67331 D45 0.87635 -0.00183 0.00000 -0.01885 -0.01895 0.85740 D46 3.13609 -0.00223 0.00000 -0.04949 -0.04904 3.08705 D47 -0.75704 -0.00457 0.00000 -0.00428 -0.00342 -0.76046 D48 -2.36461 -0.00316 0.00000 -0.00267 -0.00241 -2.36702 D49 -2.18649 -0.00258 0.00000 0.00396 0.00356 -2.18293 D50 0.07325 -0.00298 0.00000 -0.02668 -0.02653 0.04672 D51 2.46331 -0.00532 0.00000 0.01853 0.01909 2.48240 D52 -0.56387 0.00268 0.00000 -0.00117 0.00009 -0.56378 D53 -2.85369 0.00098 0.00000 0.04734 0.04815 -2.80555 D54 1.01189 0.00208 0.00000 -0.00656 -0.00528 1.00661 Item Value Threshold Converged? Maximum Force 0.005127 0.000450 NO RMS Force 0.001695 0.000300 NO Maximum Displacement 0.278046 0.001800 NO RMS Displacement 0.049674 0.001200 NO Predicted change in Energy= 3.019656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059074 -0.346703 -0.231722 2 1 0 -0.060837 -1.313280 0.226338 3 6 0 1.223061 -0.159531 -0.928595 4 1 0 1.357572 0.296736 -1.868677 5 6 0 -1.012022 0.592935 -0.117028 6 1 0 -0.745137 1.604581 0.100705 7 1 0 -1.934530 0.292303 0.341135 8 1 0 1.987054 -0.909948 -0.772527 9 1 0 2.068171 2.746075 -1.118282 10 6 0 1.253683 2.035607 -1.071538 11 1 0 1.185965 1.618092 -0.103685 12 6 0 0.208196 2.264174 -1.928185 13 1 0 0.118141 3.242389 -2.367977 14 6 0 -0.837612 1.326484 -2.183784 15 1 0 -1.652810 1.602200 -2.834058 16 1 0 -0.550698 0.309947 -2.327034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076321 0.000000 3 C 1.369501 2.076873 0.000000 4 H 2.186261 2.998854 1.053578 0.000000 5 C 1.429448 2.157848 2.494081 2.961585 0.000000 6 H 2.136533 2.999660 2.836433 3.163908 1.068673 7 H 2.170472 2.470182 3.433183 3.965000 1.072993 8 H 2.080101 2.313928 1.082206 1.747535 3.418010 9 H 3.793117 4.776927 3.031952 2.658440 3.889229 10 C 2.794242 3.824590 2.200000 1.915698 2.850581 11 H 2.268633 3.202557 1.960050 2.211477 2.425340 12 C 3.117196 4.184797 2.811313 2.279347 2.749957 13 H 4.177160 5.245629 3.855610 3.234558 3.655632 14 C 2.722894 3.657926 2.833745 2.445099 2.199998 15 H 3.674361 4.516683 3.873644 3.420322 2.968413 16 H 2.278891 3.065051 2.307002 1.962590 2.275308 6 7 8 9 10 6 H 0.000000 7 H 1.787327 0.000000 8 H 3.814480 4.250232 0.000000 9 H 3.271641 4.916554 3.673231 0.000000 10 C 2.356951 3.898648 3.050170 1.081822 0.000000 11 H 1.941936 3.419514 2.734973 1.755004 1.056240 12 C 2.336729 3.691797 3.817714 2.085109 1.370814 13 H 3.085783 4.500639 4.824956 2.368687 2.103932 14 C 2.303211 2.940744 3.869369 3.405011 2.472541 15 H 3.071923 3.446309 4.879489 4.254179 3.426663 16 H 2.758224 3.005732 3.216336 3.775483 2.794631 11 12 13 14 15 11 H 0.000000 12 C 2.168469 0.000000 13 H 2.984226 1.076304 0.000000 14 C 2.916627 1.427693 2.148973 0.000000 15 H 3.938761 2.173053 2.458398 1.078621 0.000000 16 H 3.109746 2.134012 3.008030 1.065922 1.772468 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 -1.551363 -0.016421 0.003516 2 1 0 -2.615762 -0.088642 0.146012 3 6 0 -0.953966 1.093432 0.539125 4 1 0 -0.051745 1.155220 1.079684 5 6 0 -0.883979 -1.092190 -0.660292 6 1 0 -0.143829 -0.827406 -1.384261 7 1 0 -1.433242 -1.975819 -0.922635 8 1 0 -1.627073 1.878500 0.858130 9 1 0 1.621533 1.875993 -0.856274 10 6 0 0.960271 1.078358 -0.545067 11 1 0 0.078691 1.084482 -1.126809 12 6 0 1.565797 -0.027403 -0.006771 13 1 0 2.619118 -0.163545 -0.181154 14 6 0 0.868029 -1.072965 0.670155 15 1 0 1.411988 -1.935526 1.021610 16 1 0 0.111596 -0.780121 1.361704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9308026 3.3843103 2.5642787 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 230.5441100559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.483301663 A.U. after 15 cycles Convg = 0.8909D-08 -V/T = 2.0011 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 -0.002480021 0.000039820 0.001878863 2 1 0.001835075 0.003347808 0.007983888 3 6 -0.001628000 -0.070062181 -0.005681128 4 1 -0.003871560 -0.001750978 -0.004278631 5 6 0.010788778 0.008727601 -0.027947197 6 1 -0.002814827 -0.001985461 0.005204382 7 1 -0.002694293 -0.005311674 -0.004177685 8 1 0.001887572 0.002750172 0.004069170 9 1 0.001606413 -0.001598984 -0.002202950 10 6 -0.000376652 0.074180189 0.010335529 11 1 -0.000811910 0.000777890 0.000368655 12 6 -0.009250433 -0.005012657 0.000265258 13 1 0.008764051 -0.004025600 -0.009909425 14 6 0.001882910 -0.008252545 0.022142187 15 1 -0.003138557 0.006643293 0.008959938 16 1 0.000301454 0.001533309 -0.007010854 ------------------------------------------------------------------- Cartesian Forces: Max 0.074180189 RMS 0.016350326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028775520 RMS 0.004638990 Search for a saddle point. Step number 60 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 59 60 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00445 0.00539 0.00826 0.01321 0.01479 Eigenvalues --- 0.01692 0.01980 0.02115 0.02406 0.02565 Eigenvalues --- 0.02784 0.02844 0.03396 0.03525 0.04208 Eigenvalues --- 0.04856 0.05357 0.06425 0.07284 0.07510 Eigenvalues --- 0.07784 0.08713 0.09047 0.10522 0.11510 Eigenvalues --- 0.11805 0.19168 0.24462 0.28769 0.32801 Eigenvalues --- 0.34248 0.37854 0.39028 0.39418 0.40025 Eigenvalues --- 0.40296 0.40373 0.40465 0.49997 0.53466 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D13 D4 D3 A3 1 0.31585 0.30474 -0.29949 -0.28631 -0.24718 D14 D22 D10 A13 D1 1 0.24021 -0.21095 0.20467 0.19192 -0.17055 RFO step: Lambda0=1.029838449D-02 Lambda=-1.24356675D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.03724485 RMS(Int)= 0.00225901 Iteration 2 RMS(Cart)= 0.00185689 RMS(Int)= 0.00119474 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00119473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119473 Iteration 1 RMS(Cart)= 0.00004862 RMS(Int)= 0.00006793 Iteration 2 RMS(Cart)= 0.00002765 RMS(Int)= 0.00007579 Iteration 3 RMS(Cart)= 0.00001574 RMS(Int)= 0.00008605 Iteration 4 RMS(Cart)= 0.00000897 RMS(Int)= 0.00009320 Iteration 5 RMS(Cart)= 0.00000512 RMS(Int)= 0.00009761 Iteration 6 RMS(Cart)= 0.00000292 RMS(Int)= 0.00010022 Iteration 7 RMS(Cart)= 0.00000167 RMS(Int)= 0.00010175 Iteration 8 RMS(Cart)= 0.00000095 RMS(Int)= 0.00010263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03395 0.00019 0.00000 0.00074 0.00074 2.03469 R2 2.58798 -0.00192 0.00000 0.00367 0.00484 2.59282 R3 2.70127 -0.00296 0.00000 -0.01025 -0.00996 2.69131 R4 6.94354 0.00305 0.00000 -0.01811 -0.01832 6.92522 R5 1.99097 0.00802 0.00000 0.00542 0.00528 1.99626 R6 2.04507 0.00001 0.00000 0.00025 0.00025 2.04532 R7 4.15740 0.02878 0.00000 0.00000 0.00000 4.15739 R8 3.70396 0.01558 0.00000 0.11365 0.11475 3.81871 R9 3.62014 0.01612 0.00000 -0.06010 -0.05911 3.56104 R10 4.30734 0.00255 0.00000 -0.08070 -0.08095 4.22639 R11 2.01950 -0.00152 0.00000 -0.00345 -0.00345 2.01605 R12 2.02766 0.00530 0.00000 0.01064 0.01156 2.03923 R13 4.15739 -0.00866 0.00000 0.00000 0.00000 4.15740 R14 5.60949 -0.00679 0.00000 0.00243 0.00239 5.61188 R15 5.55720 -0.00436 0.00000 -0.03131 -0.03247 5.52473 R16 2.04435 0.00025 0.00000 -0.00142 -0.00142 2.04292 R17 1.99601 0.00341 0.00000 -0.00549 -0.00541 1.99060 R18 2.59046 -0.00143 0.00000 0.00689 0.00626 2.59672 R19 2.03392 -0.00034 0.00000 -0.00058 -0.00058 2.03334 R20 2.69795 -0.00183 0.00000 -0.00582 -0.00577 2.69218 R21 2.03830 0.00152 0.00000 -0.00293 -0.00281 2.03549 R22 2.01430 -0.00044 0.00000 0.00147 0.00147 2.01577 A1 2.01971 0.00070 0.00000 -0.01080 -0.01814 2.00157 A2 2.06314 0.00027 0.00000 -0.00319 -0.00402 2.05912 A3 2.38304 0.00149 0.00000 -0.12068 -0.12148 2.26156 A4 2.19920 -0.00099 0.00000 0.00774 0.00743 2.20663 A5 1.53389 0.00148 0.00000 0.00509 0.00445 1.53834 A6 2.24175 -0.00538 0.00000 -0.00947 -0.01026 2.23150 A7 2.01736 0.00223 0.00000 0.00146 -0.00075 2.01661 A8 1.75307 0.00002 0.00000 -0.02517 -0.02519 1.72788 A9 1.46430 0.00313 0.00000 -0.04156 -0.04023 1.42407 A10 1.91648 0.00435 0.00000 -0.00203 0.00052 1.91700 A11 1.55598 -0.00721 0.00000 -0.03122 -0.03184 1.52414 A12 2.33426 -0.00152 0.00000 0.06787 0.06736 2.40161 A13 2.19142 -0.00066 0.00000 0.10320 0.10188 2.29330 A14 1.90998 0.00466 0.00000 0.04223 0.04155 1.95153 A15 2.03923 0.00234 0.00000 0.02847 0.02824 2.06746 A16 2.08783 -0.00528 0.00000 -0.02542 -0.02591 2.06192 A17 1.65530 0.00488 0.00000 -0.00431 -0.00473 1.65056 A18 1.97463 0.00064 0.00000 0.00738 0.00748 1.98211 A19 1.42626 0.00037 0.00000 0.03985 0.03977 1.46603 A20 1.48925 -0.00035 0.00000 0.03119 0.03089 1.52013 A21 1.87602 -0.00057 0.00000 -0.02742 -0.02798 1.84804 A22 2.30308 -0.00035 0.00000 -0.07277 -0.07274 2.23034 A23 1.76844 -0.00489 0.00000 -0.00610 -0.00702 1.76142 A24 2.13803 0.00160 0.00000 -0.07623 -0.07615 2.06188 A25 1.59677 -0.00647 0.00000 0.05954 0.05970 1.65647 A26 1.92565 0.00201 0.00000 -0.00337 -0.00046 1.92520 A27 2.02384 0.00474 0.00000 0.02651 0.02363 2.04747 A28 2.20141 -0.00201 0.00000 -0.00994 -0.00978 2.19163 A29 2.56322 -0.00044 0.00000 -0.07290 -0.07298 2.49024 A30 1.37672 -0.00339 0.00000 0.01758 0.01776 1.39448 A31 2.06089 -0.00511 0.00000 -0.00458 -0.00478 2.05610 A32 2.16644 0.00314 0.00000 -0.00443 -0.00456 2.16188 A33 2.05159 0.00208 0.00000 0.01229 0.01200 2.06360 A34 1.67989 0.00401 0.00000 -0.00427 -0.00433 1.67556 A35 1.39957 -0.00038 0.00000 -0.01698 -0.01701 1.38256 A36 1.92889 0.00516 0.00000 0.01511 0.01498 1.94387 A37 1.90245 -0.00069 0.00000 -0.00343 -0.00344 1.89902 A38 1.45092 -0.00093 0.00000 -0.02870 -0.02876 1.42216 A39 2.08709 -0.00455 0.00000 0.00482 0.00429 2.09139 A40 2.04120 0.00142 0.00000 -0.01218 -0.01203 2.02917 A41 1.94571 0.00125 0.00000 0.01481 0.01537 1.96107 A42 0.41608 -0.00023 0.00000 -0.00004 -0.00041 0.41567 D1 2.38485 0.00460 0.00000 -0.08378 -0.08404 2.30081 D2 -0.22073 0.00022 0.00000 -0.06037 -0.06100 -0.28174 D3 -2.84222 0.00001 0.00000 -0.14102 -0.14023 -2.98245 D4 -2.43161 -0.00115 0.00000 -0.15591 -0.15544 -2.58705 D5 -0.70417 0.00504 0.00000 0.05984 0.05909 -0.64508 D6 2.97343 0.00066 0.00000 0.08325 0.08212 3.05556 D7 0.35195 0.00044 0.00000 0.00260 0.00290 0.35485 D8 0.76256 -0.00071 0.00000 -0.01229 -0.01231 0.75024 D9 -0.09418 0.00128 0.00000 0.06839 0.06735 -0.02683 D10 -2.69976 -0.00310 0.00000 0.09179 0.09038 -2.60938 D11 0.96193 -0.00332 0.00000 0.01115 0.01116 0.97310 D12 1.37254 -0.00448 0.00000 -0.00374 -0.00405 1.36849 D13 2.39625 -0.00500 0.00000 0.11147 0.11161 2.50786 D14 -0.09244 -0.00166 0.00000 0.09165 0.09285 0.00042 D15 -2.43557 -0.00209 0.00000 0.15468 0.15497 -2.28060 D16 -0.79910 -0.00544 0.00000 -0.03556 -0.03607 -0.83517 D17 2.99540 -0.00209 0.00000 -0.05537 -0.05483 2.94057 D18 0.65227 -0.00253 0.00000 0.00766 0.00728 0.65956 D19 -2.80020 -0.00323 0.00000 0.08860 0.08323 -2.71697 D20 -0.59540 0.00089 0.00000 -0.01054 -0.00952 -0.60492 D21 0.81944 -0.00040 0.00000 -0.07167 -0.07188 0.74756 D22 -2.83378 0.00346 0.00000 -0.09299 -0.09396 -2.92774 D23 -0.60333 0.00067 0.00000 0.00554 0.00360 -0.59973 D24 2.61014 0.00271 0.00000 0.02711 0.02467 2.63481 D25 -1.20709 0.00330 0.00000 -0.03583 -0.03605 -1.24313 D26 0.13785 0.00041 0.00000 -0.03346 -0.03688 0.10097 D27 2.60381 0.00100 0.00000 -0.09640 -0.09759 2.50622 D28 2.71308 0.00198 0.00000 0.04018 0.04009 2.75317 D29 -1.40355 -0.00004 0.00000 0.03652 0.03742 -1.36612 D30 -1.45751 -0.00103 0.00000 -0.00105 -0.00096 -1.45847 D31 0.57310 -0.00016 0.00000 -0.01345 -0.01307 0.56003 D32 0.57507 0.00075 0.00000 0.02913 0.02909 0.60416 D33 2.60568 0.00163 0.00000 0.01673 0.01698 2.62267 D34 -2.89915 0.00017 0.00000 0.09066 0.09075 -2.80840 D35 0.34421 -0.00124 0.00000 0.05093 0.05096 0.39516 D36 -0.30120 -0.00097 0.00000 -0.00415 -0.00577 -0.30697 D37 2.94216 -0.00238 0.00000 -0.04387 -0.04557 2.89659 D38 2.25567 0.00950 0.00000 0.02280 0.02315 2.27881 D39 -0.78416 0.00808 0.00000 -0.01693 -0.01664 -0.80080 D40 1.31016 -0.00167 0.00000 -0.00550 -0.00540 1.30476 D41 1.49425 -0.00112 0.00000 -0.01489 -0.01510 1.47915 D42 -2.55929 -0.00110 0.00000 -0.00029 -0.00082 -2.56010 D43 -0.12360 -0.00330 0.00000 0.01618 0.01616 -0.10744 D44 0.67331 -0.00250 0.00000 -0.03841 -0.03803 0.63527 D45 0.85740 -0.00196 0.00000 -0.04781 -0.04773 0.80966 D46 3.08705 -0.00194 0.00000 -0.03321 -0.03345 3.05360 D47 -0.76046 -0.00413 0.00000 -0.01674 -0.01647 -0.77693 D48 -2.36702 -0.00353 0.00000 -0.07705 -0.07708 -2.44410 D49 -2.18293 -0.00298 0.00000 -0.08644 -0.08678 -2.26971 D50 0.04672 -0.00296 0.00000 -0.07184 -0.07249 -0.02577 D51 2.48240 -0.00516 0.00000 -0.05537 -0.05552 2.42689 D52 -0.56378 0.00354 0.00000 0.01332 0.01393 -0.54985 D53 -2.80555 0.00079 0.00000 -0.00953 -0.00840 -2.81394 D54 1.00661 0.00265 0.00000 -0.01532 -0.01474 0.99187 Item Value Threshold Converged? Maximum Force 0.005015 0.000450 NO RMS Force 0.001948 0.000300 NO Maximum Displacement 0.182582 0.001800 NO RMS Displacement 0.037284 0.001200 NO Predicted change in Energy=-1.905265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076828 -0.323366 -0.213591 2 1 0 -0.092731 -1.329692 0.129720 3 6 0 1.238831 -0.147731 -0.921728 4 1 0 1.365738 0.345550 -1.847198 5 6 0 -0.990369 0.612098 -0.094082 6 1 0 -0.754601 1.624132 0.147517 7 1 0 -1.920078 0.271454 0.334967 8 1 0 1.968525 -0.941286 -0.825419 9 1 0 2.087030 2.709771 -1.118262 10 6 0 1.234471 2.048460 -1.051019 11 1 0 1.133248 1.681231 -0.068927 12 6 0 0.204846 2.255051 -1.937257 13 1 0 0.158287 3.205283 -2.439912 14 6 0 -0.840170 1.315929 -2.173038 15 1 0 -1.659407 1.577621 -2.821563 16 1 0 -0.543175 0.297555 -2.285122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076710 0.000000 3 C 1.372063 2.067760 0.000000 4 H 2.185728 2.973511 1.056374 0.000000 5 C 1.424178 2.150904 2.496332 2.948847 0.000000 6 H 2.148120 3.027121 2.873422 3.179543 1.066850 7 H 2.154614 2.438235 3.425450 3.945114 1.079112 8 H 2.081989 2.304761 1.082339 1.750238 3.420951 9 H 3.749567 4.756687 2.987203 2.577043 3.862584 10 C 2.768931 3.816742 2.199998 1.884420 2.815808 11 H 2.270542 3.257015 2.020773 2.236145 2.377694 12 C 3.104134 4.148654 2.806027 2.236510 2.743196 13 H 4.173069 5.218431 3.836035 3.160273 3.680617 14 C 2.714333 3.586177 2.833783 2.431838 2.199999 15 H 3.664667 4.429110 3.871176 3.408649 2.969680 16 H 2.249708 2.946573 2.287503 1.959089 2.258224 6 7 8 9 10 6 H 0.000000 7 H 1.795331 0.000000 8 H 3.865668 4.235383 0.000000 9 H 3.294794 4.910619 3.664699 0.000000 10 C 2.360709 3.876840 3.086797 1.081069 0.000000 11 H 1.901074 3.387242 2.854394 1.751769 1.053379 12 C 2.380101 3.689576 3.816192 2.102413 1.374128 13 H 3.166733 4.541687 4.803914 2.390051 2.103672 14 C 2.342496 2.923564 3.847059 3.409376 2.469750 15 H 3.104235 3.426034 4.846790 4.268347 3.425061 16 H 2.778891 2.959968 3.158180 3.754774 2.783650 11 12 13 14 15 11 H 0.000000 12 C 2.163760 0.000000 13 H 2.982424 1.075998 0.000000 14 C 2.907767 1.424640 2.153555 0.000000 15 H 3.922584 2.171715 2.469606 1.077134 0.000000 16 H 3.104267 2.124226 2.995145 1.066702 1.781098 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 1.541210 -0.006379 0.007100 2 1 0 2.576987 -0.138257 -0.255726 3 6 0 0.948227 1.103585 -0.539626 4 1 0 0.021197 1.161849 -1.042763 5 6 0 0.879602 -1.076787 0.674022 6 1 0 0.158114 -0.840256 1.423473 7 1 0 1.444994 -1.971053 0.886395 8 1 0 1.626928 1.849478 -0.932647 9 1 0 -1.581914 1.895413 0.836883 10 6 0 -0.952466 1.058844 0.567332 11 1 0 -0.100504 1.028121 1.186059 12 6 0 -1.562801 -0.030019 -0.007207 13 1 0 -2.629131 -0.123487 0.102224 14 6 0 -0.859503 -1.074613 -0.673386 15 1 0 -1.395001 -1.938651 -1.029613 16 1 0 -0.087280 -0.770948 -1.343694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9291561 3.3976752 2.5917398 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 230.8883329561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.482295056 A.U. after 17 cycles Convg = 0.1535D-08 -V/T = 2.0010 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 -0.002787852 -0.003463280 -0.005749206 2 1 0.003026481 0.003479424 0.012826284 3 6 -0.002132397 -0.063525933 -0.007753944 4 1 -0.002094243 -0.004877128 -0.001083511 5 6 0.003034129 0.002069340 -0.022923325 6 1 -0.002108907 -0.000506546 0.003835104 7 1 0.000966844 -0.001575959 -0.005070262 8 1 0.003033247 0.003318186 0.005672890 9 1 -0.000464465 0.000251426 -0.002718389 10 6 0.001097064 0.069413924 0.004802242 11 1 -0.001305194 -0.002284623 0.002655778 12 6 -0.005855087 0.000395215 0.001598308 13 1 0.006698887 -0.004148059 -0.008438129 14 6 0.004202491 -0.007409088 0.023036010 15 1 -0.003213771 0.006447390 0.007205533 16 1 -0.002097228 0.002415712 -0.007895382 ------------------------------------------------------------------- Cartesian Forces: Max 0.069413924 RMS 0.015015366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028077795 RMS 0.004423378 Search for a saddle point. Step number 61 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 60 61 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00530 0.00746 0.00869 0.01322 0.01484 Eigenvalues --- 0.01663 0.02000 0.02138 0.02388 0.02582 Eigenvalues --- 0.02778 0.02950 0.03433 0.03578 0.04293 Eigenvalues --- 0.04986 0.05413 0.06431 0.07333 0.07511 Eigenvalues --- 0.07797 0.08876 0.09137 0.10546 0.11744 Eigenvalues --- 0.11898 0.19159 0.24668 0.28655 0.32771 Eigenvalues --- 0.34500 0.37888 0.39029 0.39429 0.40045 Eigenvalues --- 0.40297 0.40375 0.40477 0.50027 0.53454 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D51 D13 D50 D49 D48 1 0.31851 0.26615 0.24733 0.24178 0.22584 D38 D34 D1 D14 D47 1 -0.22173 -0.21695 -0.19538 0.19421 0.18182 RFO step: Lambda0=1.636662741D-02 Lambda=-7.34660373D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.03914810 RMS(Int)= 0.00222101 Iteration 2 RMS(Cart)= 0.00190889 RMS(Int)= 0.00102620 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00102620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102620 Iteration 1 RMS(Cart)= 0.00011106 RMS(Int)= 0.00012953 Iteration 2 RMS(Cart)= 0.00006045 RMS(Int)= 0.00014464 Iteration 3 RMS(Cart)= 0.00003301 RMS(Int)= 0.00016348 Iteration 4 RMS(Cart)= 0.00001808 RMS(Int)= 0.00017606 Iteration 5 RMS(Cart)= 0.00000994 RMS(Int)= 0.00018353 Iteration 6 RMS(Cart)= 0.00000549 RMS(Int)= 0.00018782 Iteration 7 RMS(Cart)= 0.00000304 RMS(Int)= 0.00019023 Iteration 8 RMS(Cart)= 0.00000169 RMS(Int)= 0.00019159 Iteration 9 RMS(Cart)= 0.00000094 RMS(Int)= 0.00019235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03469 0.00036 0.00000 0.00054 0.00054 2.03523 R2 2.59282 -0.00055 0.00000 0.01652 0.01665 2.60947 R3 2.69131 -0.00136 0.00000 -0.03494 -0.03473 2.65657 R4 6.92522 0.00420 0.00000 -0.02396 -0.02426 6.90096 R5 1.99626 0.00632 0.00000 0.00140 0.00276 1.99902 R6 2.04532 0.00012 0.00000 -0.00139 -0.00139 2.04393 R7 4.15739 0.02808 0.00000 0.00000 0.00000 4.15739 R8 3.81871 0.01354 0.00000 0.03184 0.03290 3.85161 R9 3.56104 0.01489 0.00000 0.13210 0.13514 3.69618 R10 4.22639 0.00492 0.00000 0.05180 0.05247 4.27886 R11 2.01605 -0.00008 0.00000 -0.00597 -0.00597 2.01009 R12 2.03923 0.00121 0.00000 0.00169 0.00195 2.04118 R13 4.15740 -0.00718 0.00000 0.00000 0.00000 4.15739 R14 5.61188 -0.00641 0.00000 0.01804 0.01797 5.62986 R15 5.52473 -0.00498 0.00000 0.04426 0.04403 5.56877 R16 2.04292 -0.00004 0.00000 0.00052 0.00052 2.04344 R17 1.99060 0.00521 0.00000 0.00854 0.00849 1.99908 R18 2.59672 -0.00389 0.00000 0.02172 0.02051 2.61723 R19 2.03334 -0.00001 0.00000 0.00022 0.00022 2.03356 R20 2.69218 -0.00056 0.00000 -0.03161 -0.03105 2.66113 R21 2.03549 0.00147 0.00000 0.00149 0.00194 2.03743 R22 2.01577 -0.00206 0.00000 -0.00836 -0.00836 2.00741 A1 2.00157 0.00163 0.00000 -0.00169 -0.00178 1.99979 A2 2.05912 -0.00040 0.00000 0.00317 0.00365 2.06277 A3 2.26156 0.00325 0.00000 -0.03184 -0.03165 2.22991 A4 2.20663 -0.00105 0.00000 -0.00727 -0.00820 2.19843 A5 1.53834 0.00130 0.00000 -0.01255 -0.01358 1.52476 A6 2.23150 -0.00430 0.00000 -0.02285 -0.02615 2.20535 A7 2.01661 0.00196 0.00000 0.00259 0.00106 2.01767 A8 1.72788 0.00058 0.00000 0.01319 0.01446 1.74234 A9 1.42407 0.00317 0.00000 0.01838 0.01919 1.44326 A10 1.91700 0.00374 0.00000 0.00464 0.00885 1.92585 A11 1.52414 -0.00664 0.00000 0.06834 0.06938 1.59352 A12 2.40161 -0.00204 0.00000 -0.05388 -0.05594 2.34567 A13 2.29330 -0.00151 0.00000 -0.07830 -0.07908 2.21422 A14 1.95153 0.00421 0.00000 -0.04958 -0.05142 1.90011 A15 2.06746 0.00085 0.00000 0.01140 0.01034 2.07781 A16 2.06192 -0.00282 0.00000 0.00230 0.00267 2.06458 A17 1.65056 0.00464 0.00000 -0.00283 -0.00317 1.64740 A18 1.98211 -0.00032 0.00000 0.00581 0.00583 1.98794 A19 1.46603 -0.00135 0.00000 -0.06509 -0.06494 1.40109 A20 1.52013 -0.00161 0.00000 -0.06100 -0.06098 1.45915 A21 1.84804 0.00005 0.00000 0.03451 0.03467 1.88271 A22 2.23034 0.00127 0.00000 0.05781 0.05822 2.28855 A23 1.76142 -0.00353 0.00000 -0.01882 -0.01962 1.74180 A24 2.06188 0.00259 0.00000 0.06979 0.06936 2.13124 A25 1.65647 -0.00795 0.00000 0.01828 0.01756 1.67402 A26 1.92520 0.00282 0.00000 -0.00565 -0.00553 1.91967 A27 2.04747 0.00251 0.00000 -0.00979 -0.01093 2.03655 A28 2.19163 -0.00161 0.00000 -0.01341 -0.01399 2.17764 A29 2.49024 0.00055 0.00000 0.12059 0.12247 2.61271 A30 1.39448 -0.00307 0.00000 -0.04213 -0.04340 1.35108 A31 2.05610 -0.00403 0.00000 -0.02357 -0.02540 2.03071 A32 2.16188 0.00285 0.00000 0.01623 0.01571 2.17759 A33 2.06360 0.00123 0.00000 0.00205 0.00023 2.06383 A34 1.67556 0.00437 0.00000 -0.00691 -0.00636 1.66920 A35 1.38256 -0.00013 0.00000 -0.03841 -0.03806 1.34451 A36 1.94387 0.00440 0.00000 -0.02208 -0.02182 1.92205 A37 1.89902 -0.00090 0.00000 0.02047 0.02044 1.91946 A38 1.42216 -0.00031 0.00000 -0.03608 -0.03560 1.38656 A39 2.09139 -0.00393 0.00000 -0.00736 -0.00740 2.08399 A40 2.02917 0.00249 0.00000 0.03721 0.03655 2.06572 A41 1.96107 -0.00014 0.00000 -0.00356 -0.00366 1.95741 A42 0.41567 0.00022 0.00000 -0.00167 -0.00149 0.41419 D1 2.30081 0.00555 0.00000 -0.14049 -0.13999 2.16082 D2 -0.28174 0.00110 0.00000 -0.10886 -0.10989 -0.39163 D3 -2.98245 0.00117 0.00000 -0.03612 -0.03597 -3.01842 D4 -2.58705 0.00074 0.00000 -0.03017 -0.03051 -2.61756 D5 -0.64508 0.00441 0.00000 -0.10566 -0.10533 -0.75041 D6 3.05556 -0.00004 0.00000 -0.07402 -0.07523 2.98033 D7 0.35485 0.00003 0.00000 -0.00129 -0.00131 0.35354 D8 0.75024 -0.00040 0.00000 0.00467 0.00415 0.75439 D9 -0.02683 0.00033 0.00000 -0.09512 -0.09478 -0.12162 D10 -2.60938 -0.00412 0.00000 -0.06349 -0.06469 -2.67407 D11 0.97310 -0.00405 0.00000 0.00925 0.00923 0.98233 D12 1.36849 -0.00447 0.00000 0.01521 0.01469 1.38318 D13 2.50786 -0.00539 0.00000 0.11597 0.11603 2.62389 D14 0.00042 -0.00151 0.00000 0.08192 0.08196 0.08238 D15 -2.28060 -0.00440 0.00000 0.04081 0.04039 -2.24021 D16 -0.83517 -0.00402 0.00000 0.07958 0.07965 -0.75552 D17 2.94057 -0.00014 0.00000 0.04553 0.04558 2.98615 D18 0.65956 -0.00303 0.00000 0.00442 0.00401 0.66356 D19 -2.71697 -0.00371 0.00000 0.00909 0.00864 -2.70833 D20 -0.60492 0.00125 0.00000 -0.01970 -0.01934 -0.62426 D21 0.74756 0.00018 0.00000 0.12622 0.12343 0.87098 D22 -2.92774 0.00414 0.00000 0.09608 0.09331 -2.83443 D23 -0.59973 0.00051 0.00000 0.04225 0.04163 -0.55810 D24 2.63481 0.00297 0.00000 0.00329 0.00378 2.63859 D25 -1.24313 0.00388 0.00000 0.02692 0.02619 -1.21695 D26 0.10097 0.00086 0.00000 0.06860 0.06659 0.16756 D27 2.50622 0.00177 0.00000 0.09223 0.08899 2.59521 D28 2.75317 0.00244 0.00000 -0.12263 -0.12280 2.63037 D29 -1.36612 0.00051 0.00000 -0.09985 -0.09837 -1.46450 D30 -1.45847 -0.00037 0.00000 -0.02368 -0.02368 -1.48215 D31 0.56003 0.00146 0.00000 0.01435 0.01454 0.57457 D32 0.60416 0.00009 0.00000 -0.01423 -0.01379 0.59037 D33 2.62267 0.00191 0.00000 0.02380 0.02443 2.64710 D34 -2.80840 -0.00082 0.00000 -0.15065 -0.14915 -2.95755 D35 0.39516 -0.00185 0.00000 -0.04843 -0.04850 0.34666 D36 -0.30697 -0.00030 0.00000 -0.09408 -0.09383 -0.40081 D37 2.89659 -0.00133 0.00000 0.00813 0.00682 2.90341 D38 2.27881 0.00869 0.00000 -0.15794 -0.15663 2.12219 D39 -0.80080 0.00766 0.00000 -0.05572 -0.05598 -0.85678 D40 1.30476 -0.00200 0.00000 0.02485 0.02346 1.32822 D41 1.47915 -0.00121 0.00000 0.03110 0.02947 1.50862 D42 -2.56010 -0.00171 0.00000 0.03165 0.03041 -2.52969 D43 -0.10744 -0.00404 0.00000 0.07001 0.06920 -0.03824 D44 0.63527 -0.00200 0.00000 0.04120 0.04159 0.67687 D45 0.80966 -0.00121 0.00000 0.04745 0.04760 0.85727 D46 3.05360 -0.00171 0.00000 0.04800 0.04854 3.10214 D47 -0.77693 -0.00404 0.00000 0.08636 0.08733 -0.68960 D48 -2.44410 -0.00287 0.00000 0.14467 0.14482 -2.29927 D49 -2.26971 -0.00207 0.00000 0.15092 0.15083 -2.11887 D50 -0.02577 -0.00258 0.00000 0.15147 0.15177 0.12600 D51 2.42689 -0.00490 0.00000 0.18982 0.19056 2.61745 D52 -0.54985 0.00273 0.00000 -0.02521 -0.02531 -0.57516 D53 -2.81394 0.00078 0.00000 -0.00695 -0.00727 -2.82122 D54 0.99187 0.00198 0.00000 -0.05894 -0.05875 0.93312 Item Value Threshold Converged? Maximum Force 0.004916 0.000450 NO RMS Force 0.001824 0.000300 NO Maximum Displacement 0.214097 0.001800 NO RMS Displacement 0.039282 0.001200 NO Predicted change in Energy= 5.707895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060204 -0.324645 -0.215051 2 1 0 -0.129649 -1.338968 0.093208 3 6 0 1.231671 -0.149773 -0.924904 4 1 0 1.322976 0.274604 -1.889572 5 6 0 -0.983232 0.610475 -0.100763 6 1 0 -0.744185 1.632824 0.069822 7 1 0 -1.906150 0.293669 0.362451 8 1 0 1.986641 -0.909736 -0.775447 9 1 0 2.088010 2.741855 -1.133990 10 6 0 1.263696 2.045731 -1.061762 11 1 0 1.170080 1.698059 -0.067051 12 6 0 0.204831 2.243070 -1.932411 13 1 0 0.089575 3.237726 -2.326617 14 6 0 -0.815507 1.305029 -2.181496 15 1 0 -1.620498 1.563636 -2.850482 16 1 0 -0.551190 0.278503 -2.250849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076995 0.000000 3 C 1.380872 2.074591 0.000000 4 H 2.181219 2.940264 1.057836 0.000000 5 C 1.405798 2.136950 2.482535 2.937898 0.000000 6 H 2.135388 3.034757 2.840975 3.155494 1.063692 7 H 2.140647 2.427746 3.420504 3.936906 1.080144 8 H 2.089865 2.327549 1.081601 1.756242 3.403878 9 H 3.789442 4.803868 3.023003 2.691377 3.878514 10 C 2.789981 3.838170 2.199998 1.955933 2.834107 11 H 2.311938 3.307342 2.038182 2.317581 2.412618 12 C 3.092475 4.128680 2.791982 2.264275 2.726131 13 H 4.141264 5.181674 3.839835 3.239194 3.606632 14 C 2.699929 3.554631 2.808276 2.391675 2.199997 15 H 3.651830 4.394662 3.844280 3.353951 2.979191 16 H 2.209540 2.878978 2.262774 1.908674 2.218048 6 7 8 9 10 6 H 0.000000 7 H 1.796978 0.000000 8 H 3.825768 4.230463 0.000000 9 H 3.271153 4.917954 3.670551 0.000000 10 C 2.341487 3.891790 3.056045 1.081342 0.000000 11 H 1.920260 3.408808 2.822975 1.752275 1.057870 12 C 2.298253 3.677335 3.801788 2.105381 1.384980 13 H 3.002297 4.458865 4.817305 2.379494 2.097444 14 C 2.276175 2.946866 3.838515 3.404725 2.474981 15 H 3.049736 3.466605 4.840949 4.252950 3.427902 16 H 2.693873 2.943719 3.166908 3.779003 2.798363 11 12 13 14 15 11 H 0.000000 12 C 2.169864 0.000000 13 H 2.940018 1.076115 0.000000 14 C 2.927099 1.408209 2.139054 0.000000 15 H 3.943714 2.153209 2.449768 1.078160 0.000000 16 H 3.122000 2.128966 3.028750 1.062276 1.776104 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 1.541376 0.000066 0.020866 2 1 0 2.570022 -0.138579 -0.266505 3 6 0 0.931989 1.104635 -0.540724 4 1 0 0.046204 1.105909 -1.118997 5 6 0 0.889848 -1.053401 0.685687 6 1 0 0.111757 -0.826657 1.374601 7 1 0 1.467463 -1.927042 0.949930 8 1 0 1.599424 1.887982 -0.873527 9 1 0 -1.656839 1.868775 0.820381 10 6 0 -0.981104 1.070728 0.545056 11 1 0 -0.142987 1.067709 1.190533 12 6 0 -1.550289 -0.060576 -0.015610 13 1 0 -2.589205 -0.232478 0.206037 14 6 0 -0.834119 -1.074271 -0.680874 15 1 0 -1.361519 -1.937613 -1.053592 16 1 0 -0.030518 -0.791095 -1.315276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9439856 3.4095584 2.6044408 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 231.2772093099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.477488766 A.U. after 14 cycles Convg = 0.7318D-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 -0.012881614 -0.002585869 -0.003317712 2 1 0.003676220 0.003175223 0.014302240 3 6 0.007927838 -0.041375507 -0.010408749 4 1 -0.003287474 -0.005234099 -0.003067079 5 6 0.005005531 -0.006622522 -0.000374500 6 1 -0.003203522 -0.000852572 0.004872140 7 1 0.000613021 -0.001371450 -0.006256954 8 1 0.003074052 0.004010395 0.003769027 9 1 0.001113839 -0.001989652 -0.003236970 10 6 0.005126662 0.044454255 0.012899656 11 1 -0.002816697 0.000043621 0.002926029 12 6 -0.014757408 -0.000542836 -0.000081346 13 1 0.007150494 -0.003506249 -0.012249282 14 6 0.008623931 0.003603377 0.000128817 15 1 -0.003763200 0.006571014 0.008355817 16 1 -0.001601673 0.002222869 -0.008261133 ------------------------------------------------------------------- Cartesian Forces: Max 0.044454255 RMS 0.010655903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016608213 RMS 0.003396209 Search for a saddle point. Step number 62 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 61 62 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00046 0.00777 0.00817 0.01326 0.01517 Eigenvalues --- 0.01657 0.02033 0.02134 0.02395 0.02590 Eigenvalues --- 0.02790 0.02975 0.03410 0.03560 0.04293 Eigenvalues --- 0.04975 0.05380 0.06408 0.07231 0.07436 Eigenvalues --- 0.07783 0.08621 0.09031 0.10313 0.11524 Eigenvalues --- 0.11780 0.19045 0.24480 0.28767 0.32706 Eigenvalues --- 0.34607 0.37791 0.39028 0.39407 0.40032 Eigenvalues --- 0.40294 0.40371 0.40478 0.50037 0.53283 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D1 R9 D51 D21 1 0.25643 0.25383 -0.23536 -0.22731 -0.20801 D13 R8 D5 D28 D2 1 -0.20667 -0.18688 0.18173 0.17392 0.17350 RFO step: Lambda0=4.521404750D-03 Lambda=-1.43946017D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.03262823 RMS(Int)= 0.00241559 Iteration 2 RMS(Cart)= 0.00180411 RMS(Int)= 0.00145858 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00145857 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145857 Iteration 1 RMS(Cart)= 0.00026998 RMS(Int)= 0.00031550 Iteration 2 RMS(Cart)= 0.00014653 RMS(Int)= 0.00035230 Iteration 3 RMS(Cart)= 0.00007985 RMS(Int)= 0.00039818 Iteration 4 RMS(Cart)= 0.00004369 RMS(Int)= 0.00042882 Iteration 5 RMS(Cart)= 0.00002401 RMS(Int)= 0.00044705 Iteration 6 RMS(Cart)= 0.00001325 RMS(Int)= 0.00045749 Iteration 7 RMS(Cart)= 0.00000734 RMS(Int)= 0.00046340 Iteration 8 RMS(Cart)= 0.00000408 RMS(Int)= 0.00046672 Iteration 9 RMS(Cart)= 0.00000228 RMS(Int)= 0.00046859 Iteration 10 RMS(Cart)= 0.00000128 RMS(Int)= 0.00046963 Iteration 11 RMS(Cart)= 0.00000072 RMS(Int)= 0.00047022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03523 0.00046 0.00000 0.00108 0.00108 2.03631 R2 2.60947 0.00848 0.00000 0.02141 0.02132 2.63079 R3 2.65657 -0.00290 0.00000 -0.02609 -0.02524 2.63134 R4 6.90096 0.00396 0.00000 0.03498 0.03424 6.93520 R5 1.99902 0.00508 0.00000 0.00472 0.00616 2.00518 R6 2.04393 -0.00015 0.00000 -0.00272 -0.00272 2.04121 R7 4.15739 0.01661 0.00000 0.00000 0.00000 4.15740 R8 3.85161 0.01004 0.00000 0.11230 0.11517 3.96678 R9 3.69618 0.00991 0.00000 0.16220 0.16688 3.86306 R10 4.27886 0.00483 0.00000 0.07880 0.08186 4.36072 R11 2.01009 -0.00076 0.00000 -0.00272 -0.00272 2.00737 R12 2.04118 -0.00267 0.00000 -0.00690 -0.00658 2.03460 R13 4.15739 0.00404 0.00000 0.00000 0.00000 4.15739 R14 5.62986 -0.00088 0.00000 -0.01573 -0.01545 5.61441 R15 5.56877 -0.00040 0.00000 0.00261 0.00228 5.57105 R16 2.04344 -0.00022 0.00000 -0.00170 -0.00170 2.04174 R17 1.99908 0.00351 0.00000 0.00510 0.00557 2.00466 R18 2.61723 0.00575 0.00000 0.01879 0.01608 2.63331 R19 2.03356 0.00048 0.00000 0.00157 0.00157 2.03513 R20 2.66113 -0.00511 0.00000 -0.01959 -0.01924 2.64189 R21 2.03743 -0.00322 0.00000 0.00294 0.00338 2.04081 R22 2.00741 -0.00201 0.00000 -0.00389 -0.00389 2.00352 A1 1.99979 0.00221 0.00000 0.01667 0.01765 2.01743 A2 2.06277 -0.00092 0.00000 -0.00143 -0.00074 2.06203 A3 2.22991 0.00349 0.00000 0.01985 0.01988 2.24979 A4 2.19843 -0.00096 0.00000 -0.01584 -0.01755 2.18088 A5 1.52476 -0.00036 0.00000 -0.00644 -0.00796 1.51679 A6 2.20535 -0.00431 0.00000 -0.04971 -0.05496 2.15038 A7 2.01767 0.00247 0.00000 0.01870 0.01726 2.03492 A8 1.74234 0.00021 0.00000 0.01382 0.01590 1.75824 A9 1.44326 0.00078 0.00000 0.00045 0.00375 1.44701 A10 1.92585 0.00283 0.00000 0.01131 0.01770 1.94355 A11 1.59352 -0.00342 0.00000 0.07948 0.07839 1.67191 A12 2.34567 -0.00262 0.00000 -0.07817 -0.08033 2.26534 A13 2.21422 -0.00097 0.00000 -0.07072 -0.07210 2.14213 A14 1.90011 0.00390 0.00000 -0.03948 -0.04414 1.85597 A15 2.07781 0.00131 0.00000 0.01247 0.01252 2.09033 A16 2.06458 -0.00015 0.00000 0.00767 0.00758 2.07216 A17 1.64740 0.00341 0.00000 0.02517 0.02476 1.67216 A18 1.98794 -0.00157 0.00000 -0.01487 -0.01503 1.97290 A19 1.40109 -0.00094 0.00000 -0.04487 -0.04473 1.35637 A20 1.45915 -0.00091 0.00000 -0.04986 -0.04992 1.40923 A21 1.88271 -0.00183 0.00000 0.00070 0.00030 1.88301 A22 2.28855 -0.00158 0.00000 -0.02716 -0.02650 2.26205 A23 1.74180 -0.00215 0.00000 0.00205 0.00056 1.74236 A24 2.13124 0.00002 0.00000 0.00044 0.00104 2.13227 A25 1.67402 -0.00321 0.00000 0.05636 0.05366 1.72768 A26 1.91967 0.00288 0.00000 0.00135 0.00244 1.92211 A27 2.03655 0.00258 0.00000 0.00763 0.00724 2.04379 A28 2.17764 -0.00263 0.00000 -0.03180 -0.03264 2.14500 A29 2.61271 -0.00102 0.00000 0.03740 0.03861 2.65132 A30 1.35108 -0.00116 0.00000 -0.04516 -0.04613 1.30495 A31 2.03071 -0.00148 0.00000 -0.01131 -0.01361 2.01710 A32 2.17759 0.00133 0.00000 -0.00108 -0.00003 2.17756 A33 2.06383 0.00038 0.00000 0.00957 0.01068 2.07451 A34 1.66920 0.00432 0.00000 0.01479 0.01531 1.68451 A35 1.34451 -0.00068 0.00000 -0.02127 -0.02168 1.32282 A36 1.92205 0.00393 0.00000 0.00754 0.00810 1.93015 A37 1.91946 -0.00191 0.00000 -0.01357 -0.01360 1.90586 A38 1.38656 -0.00044 0.00000 -0.02025 -0.02053 1.36602 A39 2.08399 -0.00157 0.00000 -0.00784 -0.00860 2.07539 A40 2.06572 0.00178 0.00000 0.02813 0.02807 2.09379 A41 1.95741 -0.00115 0.00000 -0.00186 -0.00157 1.95584 A42 0.41419 0.00227 0.00000 0.00636 0.00638 0.42057 D1 2.16082 0.00398 0.00000 -0.10715 -0.10499 2.05583 D2 -0.39163 0.00084 0.00000 -0.07399 -0.07510 -0.46673 D3 -3.01842 0.00189 0.00000 0.01356 0.01339 -3.00503 D4 -2.61756 0.00103 0.00000 0.00169 0.00114 -2.61642 D5 -0.75041 0.00238 0.00000 -0.10442 -0.10217 -0.85257 D6 2.98033 -0.00076 0.00000 -0.07126 -0.07228 2.90805 D7 0.35354 0.00029 0.00000 0.01630 0.01622 0.36976 D8 0.75439 -0.00057 0.00000 0.00442 0.00397 0.75836 D9 -0.12162 -0.00056 0.00000 -0.13189 -0.12951 -0.25112 D10 -2.67407 -0.00370 0.00000 -0.09873 -0.09962 -2.77368 D11 0.98233 -0.00265 0.00000 -0.01118 -0.01112 0.97121 D12 1.38318 -0.00351 0.00000 -0.02305 -0.02337 1.35981 D13 2.62389 -0.00587 0.00000 0.01461 0.01469 2.63858 D14 0.08238 -0.00460 0.00000 0.01029 0.01062 0.09299 D15 -2.24021 -0.00507 0.00000 -0.02296 -0.02295 -2.26316 D16 -0.75552 -0.00385 0.00000 0.01382 0.01388 -0.74163 D17 2.98615 -0.00258 0.00000 0.00950 0.00981 2.99596 D18 0.66356 -0.00305 0.00000 -0.02375 -0.02376 0.63981 D19 -2.70833 -0.00195 0.00000 0.02190 0.02206 -2.68627 D20 -0.62426 0.00199 0.00000 0.04600 0.04656 -0.57770 D21 0.87098 0.00048 0.00000 0.16209 0.15757 1.02855 D22 -2.83443 0.00354 0.00000 0.13373 0.13047 -2.70396 D23 -0.55810 0.00169 0.00000 0.09860 0.09786 -0.46024 D24 2.63859 0.00233 0.00000 0.02244 0.02362 2.66221 D25 -1.21695 0.00178 0.00000 0.00507 0.00501 -1.21194 D26 0.16756 0.00083 0.00000 0.07738 0.07428 0.24185 D27 2.59521 0.00029 0.00000 0.06002 0.05567 2.65088 D28 2.63037 0.00145 0.00000 -0.08922 -0.08766 2.54271 D29 -1.46450 -0.00092 0.00000 -0.12064 -0.12012 -1.58461 D30 -1.48215 0.00022 0.00000 0.01082 0.01118 -1.47097 D31 0.57457 0.00115 0.00000 0.03682 0.03696 0.61154 D32 0.59037 0.00103 0.00000 0.01991 0.01992 0.61029 D33 2.64710 0.00197 0.00000 0.04591 0.04570 2.69280 D34 -2.95755 0.00199 0.00000 -0.02792 -0.02774 -2.98529 D35 0.34666 0.00025 0.00000 -0.00813 -0.00843 0.33823 D36 -0.40081 -0.00020 0.00000 -0.05943 -0.06015 -0.46095 D37 2.90341 -0.00194 0.00000 -0.03964 -0.04084 2.86257 D38 2.12219 0.00623 0.00000 -0.10050 -0.09915 2.02304 D39 -0.85678 0.00449 0.00000 -0.08071 -0.07985 -0.93663 D40 1.32822 -0.00215 0.00000 -0.00310 -0.00483 1.32340 D41 1.50862 -0.00145 0.00000 0.00339 0.00172 1.51034 D42 -2.52969 -0.00171 0.00000 -0.01612 -0.01788 -2.54757 D43 -0.03824 -0.00365 0.00000 0.01353 0.01195 -0.02630 D44 0.67687 -0.00246 0.00000 -0.00574 -0.00568 0.67118 D45 0.85727 -0.00176 0.00000 0.00075 0.00086 0.85813 D46 3.10214 -0.00202 0.00000 -0.01876 -0.01874 3.08340 D47 -0.68960 -0.00395 0.00000 0.01089 0.01109 -0.67851 D48 -2.29927 -0.00407 0.00000 0.01620 0.01631 -2.28297 D49 -2.11887 -0.00337 0.00000 0.02268 0.02285 -2.09602 D50 0.12600 -0.00363 0.00000 0.00318 0.00325 0.12925 D51 2.61745 -0.00557 0.00000 0.03282 0.03308 2.65053 D52 -0.57516 0.00368 0.00000 0.03402 0.03358 -0.54158 D53 -2.82122 0.00128 0.00000 0.04387 0.04304 -2.77818 D54 0.93312 0.00206 0.00000 0.00525 0.00475 0.93787 Item Value Threshold Converged? Maximum Force 0.008813 0.000450 NO RMS Force 0.002498 0.000300 NO Maximum Displacement 0.153310 0.001800 NO RMS Displacement 0.033078 0.001200 NO Predicted change in Energy=-3.777858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057651 -0.342197 -0.208631 2 1 0 -0.132449 -1.353284 0.111862 3 6 0 1.235747 -0.149918 -0.925023 4 1 0 1.256035 0.193476 -1.928812 5 6 0 -0.979452 0.582288 -0.115673 6 1 0 -0.757585 1.610916 0.029531 7 1 0 -1.901669 0.280237 0.350679 8 1 0 2.038670 -0.845936 -0.731068 9 1 0 2.121773 2.713607 -1.155692 10 6 0 1.277839 2.045328 -1.063303 11 1 0 1.150057 1.756485 -0.050596 12 6 0 0.208272 2.249481 -1.932880 13 1 0 0.091892 3.255795 -2.298390 14 6 0 -0.805984 1.319874 -2.181070 15 1 0 -1.620800 1.597785 -2.833093 16 1 0 -0.572724 0.288123 -2.252756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077566 0.000000 3 C 1.392156 2.096468 0.000000 4 H 2.163814 2.912851 1.061096 0.000000 5 C 1.392444 2.125000 2.469470 2.904488 0.000000 6 H 2.129784 3.030520 2.825789 3.146253 1.062254 7 H 2.130537 2.419827 3.414063 3.895472 1.076663 8 H 2.109769 2.383629 1.080159 1.768470 3.395232 9 H 3.807291 4.819524 3.006332 2.774577 3.904070 10 C 2.814178 3.862704 2.199999 2.044244 2.851990 11 H 2.371243 3.367770 2.099128 2.445797 2.432649 12 C 3.116491 4.156558 2.797963 2.307591 2.737236 13 H 4.160987 5.206078 3.846223 3.296910 3.613817 14 C 2.720085 3.585661 2.811870 2.363118 2.199998 15 H 3.669950 4.426823 3.854227 3.326558 2.971016 16 H 2.230050 2.911954 2.285897 1.859639 2.195241 6 7 8 9 10 6 H 0.000000 7 H 1.784032 0.000000 8 H 3.799167 4.238480 0.000000 9 H 3.303239 4.937462 3.585744 0.000000 10 C 2.350734 3.901815 3.008098 1.080444 0.000000 11 H 1.914865 3.413702 2.832891 1.755436 1.060818 12 C 2.278531 3.680274 3.791611 2.116818 1.393490 13 H 2.974299 4.454862 4.803191 2.391682 2.096936 14 C 2.230203 2.948071 3.858147 3.400831 2.473459 15 H 2.989972 3.457055 4.876680 4.250363 3.425574 16 H 2.644388 2.923017 3.228158 3.787722 2.815519 11 12 13 14 15 11 H 0.000000 12 C 2.161712 0.000000 13 H 2.901762 1.076945 0.000000 14 C 2.925004 1.398028 2.137226 0.000000 15 H 3.930029 2.140233 2.442994 1.079951 0.000000 16 H 3.158096 2.135228 3.041525 1.060217 1.774956 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 1.558213 0.003195 0.024230 2 1 0 2.592379 -0.131328 -0.246977 3 6 0 0.926313 1.106254 -0.543276 4 1 0 0.094072 1.026759 -1.196712 5 6 0 0.906968 -1.044368 0.670287 6 1 0 0.107785 -0.836460 1.338467 7 1 0 1.477527 -1.912554 0.952983 8 1 0 1.557838 1.940872 -0.810356 9 1 0 -1.660891 1.894690 0.769268 10 6 0 -0.991237 1.079853 0.534825 11 1 0 -0.192297 1.051754 1.232134 12 6 0 -1.557202 -0.068957 -0.014478 13 1 0 -2.590075 -0.243512 0.235553 14 6 0 -0.840751 -1.077585 -0.665515 15 1 0 -1.368834 -1.954934 -1.008562 16 1 0 -0.031326 -0.825644 -1.302237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9626221 3.3900398 2.5790571 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 230.9448785033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.482240904 A.U. after 14 cycles Convg = 0.5283D-08 -V/T = 2.0010 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 -0.021553905 -0.000858035 -0.001397963 2 1 0.004184272 0.002824800 0.012093921 3 6 0.014839450 -0.012330983 -0.012369509 4 1 -0.002884440 -0.007512896 -0.003892997 5 6 0.009124412 -0.011769791 0.018863972 6 1 -0.002730348 -0.001122398 0.003394381 7 1 -0.002032367 -0.003419559 -0.005597512 8 1 0.002283016 0.003989136 0.002472059 9 1 0.001710424 -0.002998898 -0.003572378 10 6 0.010994022 0.013551440 0.018055433 11 1 -0.004558290 0.002365514 0.004539953 12 6 -0.023161404 -0.002761023 -0.004712639 13 1 0.004552092 -0.003460397 -0.012034116 14 6 0.013069737 0.016616820 -0.018436897 15 1 -0.002667615 0.005270117 0.008530032 16 1 -0.001169058 0.001616152 -0.005935740 ------------------------------------------------------------------- Cartesian Forces: Max 0.023161404 RMS 0.009460611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015039662 RMS 0.003503699 Search for a saddle point. Step number 63 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 62 63 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00815 0.00781 0.00952 0.01331 0.01521 Eigenvalues --- 0.01645 0.01978 0.02131 0.02427 0.02602 Eigenvalues --- 0.02781 0.02970 0.03397 0.03546 0.04237 Eigenvalues --- 0.04953 0.05363 0.06402 0.07142 0.07361 Eigenvalues --- 0.07776 0.08495 0.08940 0.10231 0.11414 Eigenvalues --- 0.11767 0.19209 0.24627 0.28890 0.32567 Eigenvalues --- 0.34832 0.37643 0.39028 0.39369 0.40017 Eigenvalues --- 0.40288 0.40367 0.40475 0.49974 0.53323 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 D38 R9 D1 D39 1 0.29589 -0.26785 0.26672 -0.24161 -0.21291 R10 D13 D21 D51 D5 1 0.19470 0.18140 0.18047 0.17864 -0.17592 RFO step: Lambda0=2.097786672D-03 Lambda=-1.48467993D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05775200 RMS(Int)= 0.00595197 Iteration 2 RMS(Cart)= 0.00463422 RMS(Int)= 0.00180756 Iteration 3 RMS(Cart)= 0.00003108 RMS(Int)= 0.00180718 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00180718 Iteration 1 RMS(Cart)= 0.00004617 RMS(Int)= 0.00005608 Iteration 2 RMS(Cart)= 0.00002531 RMS(Int)= 0.00006260 Iteration 3 RMS(Cart)= 0.00001393 RMS(Int)= 0.00007084 Iteration 4 RMS(Cart)= 0.00000770 RMS(Int)= 0.00007642 Iteration 5 RMS(Cart)= 0.00000427 RMS(Int)= 0.00007977 Iteration 6 RMS(Cart)= 0.00000238 RMS(Int)= 0.00008171 Iteration 7 RMS(Cart)= 0.00000133 RMS(Int)= 0.00008281 Iteration 8 RMS(Cart)= 0.00000074 RMS(Int)= 0.00008344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03631 0.00021 0.00000 -0.00015 -0.00015 2.03616 R2 2.63079 0.01402 0.00000 -0.01967 -0.01857 2.61222 R3 2.63134 -0.00560 0.00000 0.02984 0.03125 2.66259 R4 6.93520 0.00228 0.00000 0.10735 0.10452 7.03972 R5 2.00518 0.00334 0.00000 0.00055 0.00105 2.00623 R6 2.04121 -0.00043 0.00000 -0.00091 -0.00091 2.04030 R7 4.15740 0.00267 0.00000 0.00000 0.00001 4.15741 R8 3.96678 0.00558 0.00000 -0.03144 -0.03090 3.93588 R9 3.86306 0.00450 0.00000 -0.00634 -0.00665 3.85641 R10 4.36072 0.00440 0.00000 -0.01359 -0.01432 4.34640 R11 2.00737 -0.00119 0.00000 0.00814 0.00814 2.01551 R12 2.03460 -0.00306 0.00000 0.00083 0.00171 2.03631 R13 4.15739 0.01191 0.00000 0.00000 -0.00001 4.15739 R14 5.61441 0.00363 0.00000 -0.03445 -0.03293 5.58148 R15 5.57105 0.00417 0.00000 -0.04639 -0.04696 5.52409 R16 2.04174 -0.00021 0.00000 -0.00157 -0.00157 2.04018 R17 2.00466 0.00294 0.00000 -0.00028 0.00021 2.00486 R18 2.63331 0.01504 0.00000 -0.01919 -0.01902 2.61429 R19 2.03513 0.00036 0.00000 0.00038 0.00038 2.03551 R20 2.64189 -0.01230 0.00000 0.02989 0.02908 2.67097 R21 2.04081 -0.00642 0.00000 -0.00216 -0.00090 2.03991 R22 2.00352 -0.00143 0.00000 0.01034 0.01034 2.01386 A1 2.01743 0.00151 0.00000 0.03458 0.02749 2.04493 A2 2.06203 -0.00051 0.00000 -0.01346 -0.00830 2.05373 A3 2.24979 0.00307 0.00000 0.13920 0.13544 2.38523 A4 2.18088 -0.00063 0.00000 -0.00103 -0.00358 2.17730 A5 1.51679 -0.00147 0.00000 0.00354 0.00146 1.51825 A6 2.15038 -0.00380 0.00000 -0.00551 -0.00384 2.14654 A7 2.03492 0.00239 0.00000 0.01377 0.01242 2.04734 A8 1.75824 -0.00031 0.00000 0.00954 0.01069 1.76893 A9 1.44701 -0.00186 0.00000 -0.00686 -0.00587 1.44114 A10 1.94355 0.00155 0.00000 0.01009 0.00937 1.95292 A11 1.67191 0.00083 0.00000 -0.00441 -0.00505 1.66686 A12 2.26534 -0.00267 0.00000 -0.04220 -0.04241 2.22294 A13 2.14213 -0.00049 0.00000 -0.02362 -0.02352 2.11861 A14 1.85597 0.00215 0.00000 0.02242 0.02165 1.87762 A15 2.09033 0.00109 0.00000 -0.02488 -0.02823 2.06210 A16 2.07216 0.00133 0.00000 -0.01150 -0.00902 2.06314 A17 1.67216 0.00221 0.00000 0.03730 0.03592 1.70809 A18 1.97290 -0.00105 0.00000 0.00153 0.00067 1.97357 A19 1.35637 -0.00100 0.00000 0.05844 0.06009 1.41646 A20 1.40923 -0.00067 0.00000 0.04063 0.04130 1.45053 A21 1.88301 -0.00332 0.00000 -0.04033 -0.03925 1.84376 A22 2.26205 -0.00288 0.00000 -0.04922 -0.04883 2.21322 A23 1.74236 -0.00112 0.00000 0.01735 0.01654 1.75890 A24 2.13227 -0.00154 0.00000 -0.03279 -0.03302 2.09925 A25 1.72768 0.00149 0.00000 -0.01797 -0.01808 1.70960 A26 1.92211 0.00280 0.00000 0.02537 0.02527 1.94738 A27 2.04379 0.00200 0.00000 0.00590 0.00548 2.04927 A28 2.14500 -0.00397 0.00000 -0.00308 -0.00327 2.14173 A29 2.65132 -0.00174 0.00000 -0.11122 -0.11124 2.54008 A30 1.30495 0.00106 0.00000 0.02139 0.02003 1.32499 A31 2.01710 0.00157 0.00000 0.02261 0.02693 2.04403 A32 2.17756 0.00017 0.00000 -0.00267 -0.00515 2.17241 A33 2.07451 -0.00151 0.00000 -0.00725 -0.01192 2.06259 A34 1.68451 0.00363 0.00000 0.03555 0.03589 1.72040 A35 1.32282 -0.00148 0.00000 0.05358 0.05445 1.37727 A36 1.93015 0.00354 0.00000 0.06072 0.06047 1.99062 A37 1.90586 -0.00243 0.00000 -0.03281 -0.03086 1.87500 A38 1.36602 -0.00120 0.00000 0.03713 0.03716 1.40318 A39 2.07539 0.00037 0.00000 -0.01478 -0.01532 2.06007 A40 2.09379 0.00081 0.00000 -0.02987 -0.03177 2.06202 A41 1.95584 -0.00152 0.00000 0.00537 0.00494 1.96078 A42 0.42057 0.00356 0.00000 -0.00982 -0.00843 0.41215 D1 2.05583 0.00122 0.00000 0.14431 0.14472 2.20055 D2 -0.46673 0.00029 0.00000 0.10727 0.10765 -0.35908 D3 -3.00503 0.00224 0.00000 0.14665 0.14742 -2.85760 D4 -2.61642 0.00138 0.00000 0.13510 0.13527 -2.48115 D5 -0.85257 -0.00057 0.00000 0.04459 0.04380 -0.80877 D6 2.90805 -0.00150 0.00000 0.00755 0.00673 2.91478 D7 0.36976 0.00045 0.00000 0.04693 0.04651 0.41626 D8 0.75836 -0.00041 0.00000 0.03538 0.03435 0.79271 D9 -0.25112 -0.00202 0.00000 -0.03260 -0.03264 -0.28377 D10 -2.77368 -0.00295 0.00000 -0.06964 -0.06971 -2.84340 D11 0.97121 -0.00100 0.00000 -0.03026 -0.02994 0.94127 D12 1.35981 -0.00186 0.00000 -0.04181 -0.04209 1.31772 D13 2.63858 -0.00464 0.00000 -0.25905 -0.25664 2.38194 D14 0.09299 -0.00680 0.00000 -0.19606 -0.19507 -0.10208 D15 -2.26316 -0.00456 0.00000 -0.17058 -0.16955 -2.43271 D16 -0.74163 -0.00257 0.00000 -0.15114 -0.15090 -0.89253 D17 2.99596 -0.00472 0.00000 -0.08815 -0.08933 2.90663 D18 0.63981 -0.00248 0.00000 -0.06267 -0.06380 0.57600 D19 -2.68627 -0.00001 0.00000 -0.01148 -0.02006 -2.70633 D20 -0.57770 0.00197 0.00000 0.09670 0.09880 -0.47890 D21 1.02855 0.00043 0.00000 0.03066 0.03115 1.05969 D22 -2.70396 0.00170 0.00000 0.06752 0.06771 -2.63625 D23 -0.46024 0.00230 0.00000 0.04199 0.04158 -0.41866 D24 2.66221 0.00165 0.00000 -0.00888 -0.00931 2.65290 D25 -1.21194 0.00017 0.00000 -0.03176 -0.03239 -1.24432 D26 0.24185 0.00113 0.00000 0.00441 0.00425 0.24609 D27 2.65088 -0.00036 0.00000 -0.01847 -0.01883 2.63205 D28 2.54271 0.00080 0.00000 0.07192 0.06672 2.60943 D29 -1.58461 -0.00211 0.00000 -0.00234 -0.00077 -1.58538 D30 -1.47097 0.00061 0.00000 0.08626 0.08576 -1.38521 D31 0.61154 0.00064 0.00000 0.04680 0.04819 0.65972 D32 0.61029 0.00131 0.00000 0.05329 0.05384 0.66413 D33 2.69280 0.00134 0.00000 0.01383 0.01627 2.70907 D34 -2.98529 0.00313 0.00000 0.14577 0.14646 -2.83883 D35 0.33823 0.00185 0.00000 0.06473 0.06445 0.40268 D36 -0.46095 -0.00046 0.00000 0.09667 0.09688 -0.36407 D37 2.86257 -0.00174 0.00000 0.01562 0.01487 2.87744 D38 2.02304 0.00209 0.00000 0.15379 0.15477 2.17780 D39 -0.93663 0.00081 0.00000 0.07275 0.07276 -0.86387 D40 1.32340 -0.00225 0.00000 -0.04040 -0.04082 1.28257 D41 1.51034 -0.00175 0.00000 -0.05425 -0.05578 1.45457 D42 -2.54757 -0.00146 0.00000 -0.05542 -0.05510 -2.60267 D43 -0.02630 -0.00258 0.00000 -0.12271 -0.12153 -0.14783 D44 0.67118 -0.00282 0.00000 -0.08117 -0.08134 0.58985 D45 0.85813 -0.00231 0.00000 -0.09502 -0.09629 0.76184 D46 3.08340 -0.00203 0.00000 -0.09619 -0.09561 2.98779 D47 -0.67851 -0.00315 0.00000 -0.16348 -0.16204 -0.84055 D48 -2.28297 -0.00444 0.00000 -0.16754 -0.16789 -2.45085 D49 -2.09602 -0.00393 0.00000 -0.18139 -0.18284 -2.27886 D50 0.12925 -0.00365 0.00000 -0.18256 -0.18216 -0.05291 D51 2.65053 -0.00477 0.00000 -0.24985 -0.24859 2.40193 D52 -0.54158 0.00425 0.00000 0.10377 0.10701 -0.43457 D53 -2.77818 0.00121 0.00000 0.06132 0.06370 -2.71448 D54 0.93787 0.00152 0.00000 0.13485 0.13832 1.07618 Item Value Threshold Converged? Maximum Force 0.014342 0.000450 NO RMS Force 0.003113 0.000300 NO Maximum Displacement 0.263525 0.001800 NO RMS Displacement 0.059651 0.001200 NO Predicted change in Energy=-9.831422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076723 -0.358147 -0.197817 2 1 0 -0.054843 -1.328690 0.251313 3 6 0 1.235137 -0.150000 -0.922790 4 1 0 1.234607 0.196722 -1.926227 5 6 0 -1.002617 0.545122 -0.131797 6 1 0 -0.793899 1.561305 0.115920 7 1 0 -1.936291 0.194185 0.275937 8 1 0 2.068402 -0.807276 -0.724382 9 1 0 2.142862 2.673634 -1.156928 10 6 0 1.270033 2.045291 -1.062460 11 1 0 1.115255 1.740948 -0.057976 12 6 0 0.228446 2.264888 -1.946054 13 1 0 0.187289 3.227899 -2.426843 14 6 0 -0.836375 1.362227 -2.167645 15 1 0 -1.668130 1.696627 -2.768997 16 1 0 -0.599328 0.337324 -2.338167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077488 0.000000 3 C 1.382329 2.105202 0.000000 4 H 2.153132 2.954868 1.061651 0.000000 5 C 1.408981 2.134530 2.473137 2.889036 0.000000 6 H 2.130894 2.986069 2.850346 3.185481 1.066562 7 H 2.140499 2.420661 3.407839 3.860585 1.077567 8 H 2.108500 2.394164 1.079679 1.774164 3.407535 9 H 3.792165 4.778247 2.975179 2.748061 3.933890 10 C 2.819240 3.855521 2.200007 2.040724 2.877773 11 H 2.346125 3.299615 2.082777 2.426775 2.433276 12 C 3.155894 4.221668 2.809303 2.300014 2.786510 13 H 4.223803 5.290903 3.843224 3.245848 3.725641 14 C 2.770137 3.701782 2.850905 2.388650 2.199994 15 H 3.725262 4.569191 3.904801 3.374293 2.953590 16 H 2.349857 3.126896 2.367708 1.884882 2.252529 6 7 8 9 10 6 H 0.000000 7 H 1.788765 0.000000 8 H 3.809075 4.247484 0.000000 9 H 3.388508 4.984000 3.508472 0.000000 10 C 2.425416 3.936803 2.981414 1.079615 0.000000 11 H 1.925456 3.437427 2.801077 1.770190 1.060929 12 C 2.406648 3.729764 3.783664 2.110635 1.383425 13 H 3.194669 4.584543 4.766508 2.396698 2.105336 14 C 2.292619 2.923222 3.902240 3.408399 2.474867 15 H 3.017505 3.406004 4.940814 4.251701 3.415646 16 H 2.749278 2.939642 3.321324 3.791210 2.835329 11 12 13 14 15 11 H 0.000000 12 C 2.150763 0.000000 13 H 2.946808 1.077145 0.000000 14 C 2.898791 1.413415 2.143782 0.000000 15 H 3.885721 2.144098 2.429905 1.079474 0.000000 16 H 3.179501 2.134119 2.997007 1.065690 1.782037 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 1.576748 0.014676 0.004579 2 1 0 2.640103 -0.058483 -0.153232 3 6 0 0.929513 1.102150 -0.551586 4 1 0 0.087836 1.008515 -1.191832 5 6 0 0.931123 -1.072757 0.625777 6 1 0 0.209117 -0.863787 1.382476 7 1 0 1.507767 -1.960782 0.825888 8 1 0 1.532137 1.962290 -0.802006 9 1 0 -1.606406 1.930049 0.765757 10 6 0 -0.975679 1.081237 0.548341 11 1 0 -0.158707 1.019416 1.222362 12 6 0 -1.578726 -0.036573 -0.000017 13 1 0 -2.642191 -0.138035 0.137793 14 6 0 -0.881798 -1.098326 -0.620271 15 1 0 -1.438162 -1.985157 -0.883430 16 1 0 -0.138578 -0.856464 -1.344717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9550965 3.3516517 2.5174823 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 229.8185845325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.492486145 A.U. after 13 cycles Convg = 0.8166D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009818672 -0.003044650 -0.003110965 2 1 0.004308042 0.002995991 0.007619330 3 6 0.003968900 -0.030851951 -0.007309216 4 1 -0.000971469 -0.004843577 -0.000464486 5 6 0.005600709 0.000427707 -0.006218042 6 1 -0.001668660 0.000731942 0.000978327 7 1 -0.000541435 -0.001497364 -0.003768762 8 1 0.000853103 0.001931208 0.001685184 9 1 0.000641906 -0.001163320 -0.001449222 10 6 0.002285776 0.032240703 0.008676027 11 1 -0.001455724 0.001106413 0.001648052 12 6 -0.012245118 -0.000060023 0.000767004 13 1 0.004535487 -0.003675963 -0.007626344 14 6 0.007187952 0.002763748 0.005313905 15 1 -0.001953381 0.002486016 0.006814841 16 1 -0.000727415 0.000453119 -0.003555633 ------------------------------------------------------------------- Cartesian Forces: Max 0.032240703 RMS 0.007739421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012060824 RMS 0.002250930 Search for a saddle point. Step number 64 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 63 64 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00786 0.00774 0.00879 0.01399 0.01496 Eigenvalues --- 0.01667 0.01963 0.02166 0.02434 0.02604 Eigenvalues --- 0.02761 0.02957 0.03437 0.03598 0.04164 Eigenvalues --- 0.04917 0.05389 0.06502 0.07306 0.07426 Eigenvalues --- 0.07815 0.08818 0.09003 0.10583 0.11646 Eigenvalues --- 0.11909 0.19531 0.25210 0.29025 0.32711 Eigenvalues --- 0.34885 0.37631 0.39031 0.39370 0.40015 Eigenvalues --- 0.40290 0.40370 0.40472 0.50082 0.53711 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 D38 R9 D1 D39 1 0.28363 -0.27451 0.26152 -0.25415 -0.20293 R10 D21 D2 D5 D51 1 0.19083 0.18779 -0.18137 -0.18022 0.17900 RFO step: Lambda0=9.536114877D-06 Lambda=-8.27155712D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.04364370 RMS(Int)= 0.00288866 Iteration 2 RMS(Cart)= 0.00206117 RMS(Int)= 0.00150160 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.00150157 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150157 Iteration 1 RMS(Cart)= 0.00006432 RMS(Int)= 0.00008787 Iteration 2 RMS(Cart)= 0.00003625 RMS(Int)= 0.00009806 Iteration 3 RMS(Cart)= 0.00002046 RMS(Int)= 0.00011124 Iteration 4 RMS(Cart)= 0.00001156 RMS(Int)= 0.00012033 Iteration 5 RMS(Cart)= 0.00000654 RMS(Int)= 0.00012590 Iteration 6 RMS(Cart)= 0.00000370 RMS(Int)= 0.00012917 Iteration 7 RMS(Cart)= 0.00000210 RMS(Int)= 0.00013106 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00013214 Iteration 9 RMS(Cart)= 0.00000067 RMS(Int)= 0.00013276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03616 -0.00005 0.00000 -0.00061 -0.00061 2.03555 R2 2.61222 0.00279 0.00000 0.00394 0.00484 2.61707 R3 2.66259 -0.00159 0.00000 0.00614 0.00608 2.66867 R4 7.03972 0.00148 0.00000 0.03030 0.02847 7.06819 R5 2.00623 0.00118 0.00000 -0.00441 -0.00350 2.00273 R6 2.04030 -0.00021 0.00000 -0.00136 -0.00136 2.03894 R7 4.15741 0.01206 0.00000 0.00000 -0.00001 4.15740 R8 3.93588 0.00781 0.00000 0.09632 0.09754 4.03342 R9 3.85641 0.00818 0.00000 0.12880 0.12929 3.98570 R10 4.34640 0.00402 0.00000 0.07513 0.07520 4.42159 R11 2.01551 0.00060 0.00000 0.00602 0.00602 2.02153 R12 2.03631 0.00069 0.00000 -0.00540 -0.00496 2.03135 R13 4.15739 -0.00149 0.00000 0.00000 0.00001 4.15739 R14 5.58148 -0.00294 0.00000 -0.07499 -0.07503 5.50644 R15 5.52409 -0.00175 0.00000 -0.03870 -0.03904 5.48505 R16 2.04018 -0.00003 0.00000 -0.00147 -0.00147 2.03871 R17 2.00486 0.00124 0.00000 0.00027 0.00089 2.00575 R18 2.61429 0.00253 0.00000 0.00245 0.00177 2.61606 R19 2.03551 -0.00006 0.00000 0.00032 0.00032 2.03582 R20 2.67097 -0.00603 0.00000 -0.00863 -0.00748 2.66349 R21 2.03991 -0.00036 0.00000 -0.00062 0.00097 2.04088 R22 2.01386 -0.00003 0.00000 0.00733 0.00733 2.02119 A1 2.04493 -0.00014 0.00000 0.00983 0.00432 2.04925 A2 2.05373 0.00162 0.00000 0.01453 0.01876 2.07249 A3 2.38523 0.00229 0.00000 0.10126 0.10013 2.48536 A4 2.17730 -0.00136 0.00000 -0.01596 -0.01714 2.16016 A5 1.51825 0.00010 0.00000 -0.00158 -0.00272 1.51553 A6 2.14654 -0.00208 0.00000 -0.01620 -0.01701 2.12953 A7 2.04734 0.00141 0.00000 0.00525 0.00321 2.05055 A8 1.76893 -0.00071 0.00000 -0.00019 0.00043 1.76936 A9 1.44114 0.00028 0.00000 -0.01855 -0.01659 1.42455 A10 1.95292 0.00162 0.00000 0.01276 0.01549 1.96841 A11 1.66686 -0.00238 0.00000 0.05595 0.05492 1.72178 A12 2.22294 -0.00077 0.00000 -0.05958 -0.06082 2.16211 A13 2.11861 -0.00033 0.00000 -0.04919 -0.05028 2.06833 A14 1.87762 0.00224 0.00000 -0.03478 -0.03702 1.84060 A15 2.06210 0.00158 0.00000 0.00148 0.00077 2.06287 A16 2.06314 -0.00150 0.00000 0.00624 0.00680 2.06994 A17 1.70809 0.00264 0.00000 0.02823 0.02734 1.73542 A18 1.97357 -0.00019 0.00000 -0.00166 -0.00156 1.97201 A19 1.41646 -0.00142 0.00000 -0.01509 -0.01423 1.40223 A20 1.45053 -0.00143 0.00000 -0.02424 -0.02532 1.42521 A21 1.84376 -0.00105 0.00000 -0.04125 -0.04064 1.80312 A22 2.21322 -0.00069 0.00000 -0.05319 -0.05261 2.16061 A23 1.75890 -0.00208 0.00000 0.00562 0.00406 1.76296 A24 2.09925 0.00018 0.00000 -0.03666 -0.03638 2.06287 A25 1.70960 -0.00269 0.00000 0.03836 0.03726 1.74686 A26 1.94738 0.00111 0.00000 0.01411 0.01582 1.96320 A27 2.04927 0.00179 0.00000 0.00301 0.00173 2.05099 A28 2.14173 -0.00067 0.00000 -0.01507 -0.01503 2.12669 A29 2.54008 -0.00070 0.00000 -0.08791 -0.08806 2.45202 A30 1.32499 -0.00098 0.00000 -0.02056 -0.02069 1.30430 A31 2.04403 -0.00116 0.00000 0.01165 0.01349 2.05752 A32 2.17241 0.00114 0.00000 -0.01126 -0.01101 2.16140 A33 2.06259 0.00012 0.00000 0.00644 0.00156 2.06415 A34 1.72040 0.00219 0.00000 0.02110 0.02094 1.74135 A35 1.37727 -0.00063 0.00000 0.01741 0.01808 1.39535 A36 1.99062 0.00228 0.00000 0.03042 0.03056 2.02118 A37 1.87500 -0.00139 0.00000 -0.06422 -0.06304 1.81196 A38 1.40318 -0.00050 0.00000 0.01182 0.01160 1.41478 A39 2.06007 -0.00123 0.00000 0.01575 0.01242 2.07248 A40 2.06202 0.00118 0.00000 -0.00270 -0.00245 2.05957 A41 1.96078 -0.00008 0.00000 0.00015 0.00318 1.96396 A42 0.41215 0.00136 0.00000 0.02954 0.02950 0.44165 D1 2.20055 0.00332 0.00000 0.04766 0.04694 2.24748 D2 -0.35908 0.00088 0.00000 0.03963 0.03837 -0.32071 D3 -2.85760 0.00141 0.00000 0.12512 0.12453 -2.73307 D4 -2.48115 0.00088 0.00000 0.10447 0.10357 -2.37758 D5 -0.80877 0.00208 0.00000 -0.03013 -0.03001 -0.83879 D6 2.91478 -0.00036 0.00000 -0.03816 -0.03858 2.87621 D7 0.41626 0.00017 0.00000 0.04733 0.04758 0.46385 D8 0.79271 -0.00037 0.00000 0.02668 0.02662 0.81933 D9 -0.28377 0.00043 0.00000 -0.08483 -0.08508 -0.36885 D10 -2.84340 -0.00201 0.00000 -0.09286 -0.09364 -2.93704 D11 0.94127 -0.00148 0.00000 -0.00737 -0.00748 0.93379 D12 1.31772 -0.00202 0.00000 -0.02802 -0.02845 1.28927 D13 2.38194 -0.00257 0.00000 -0.12960 -0.12919 2.25275 D14 -0.10208 -0.00232 0.00000 -0.13850 -0.13817 -0.24025 D15 -2.43271 -0.00266 0.00000 -0.13185 -0.13102 -2.56373 D16 -0.89253 -0.00144 0.00000 -0.05179 -0.05232 -0.94485 D17 2.90663 -0.00119 0.00000 -0.06069 -0.06130 2.84533 D18 0.57600 -0.00154 0.00000 -0.05404 -0.05415 0.52185 D19 -2.70633 -0.00127 0.00000 -0.00265 -0.00948 -2.71581 D20 -0.47890 0.00035 0.00000 0.08741 0.08700 -0.39190 D21 1.05969 -0.00091 0.00000 0.09081 0.08917 1.14887 D22 -2.63625 0.00143 0.00000 0.09687 0.09437 -2.54188 D23 -0.41866 0.00037 0.00000 0.07755 0.07554 -0.34312 D24 2.65290 0.00123 0.00000 0.00556 0.00493 2.65783 D25 -1.24432 0.00075 0.00000 -0.03922 -0.03971 -1.28403 D26 0.24609 0.00069 0.00000 0.06509 0.06244 0.30853 D27 2.63205 0.00021 0.00000 0.02030 0.01780 2.64986 D28 2.60943 0.00138 0.00000 0.00524 0.00091 2.61034 D29 -1.58538 -0.00029 0.00000 -0.06193 -0.06044 -1.64582 D30 -1.38521 -0.00111 0.00000 0.03852 0.03903 -1.34618 D31 0.65972 -0.00026 0.00000 0.03395 0.03542 0.69514 D32 0.66413 0.00011 0.00000 0.03597 0.03571 0.69984 D33 2.70907 0.00096 0.00000 0.03140 0.03210 2.74116 D34 -2.83883 0.00142 0.00000 0.12192 0.12163 -2.71720 D35 0.40268 0.00031 0.00000 0.03955 0.03897 0.44164 D36 -0.36407 -0.00011 0.00000 0.05195 0.05109 -0.31298 D37 2.87744 -0.00122 0.00000 -0.03043 -0.03158 2.84586 D38 2.17780 0.00447 0.00000 0.06079 0.06126 2.23907 D39 -0.86387 0.00336 0.00000 -0.02159 -0.02140 -0.88528 D40 1.28257 -0.00120 0.00000 -0.01465 -0.01464 1.26793 D41 1.45457 -0.00052 0.00000 -0.01525 -0.01571 1.43886 D42 -2.60267 -0.00149 0.00000 -0.06495 -0.06705 -2.66972 D43 -0.14783 -0.00171 0.00000 -0.04518 -0.04581 -0.19364 D44 0.58985 -0.00152 0.00000 -0.04533 -0.04480 0.54505 D45 0.76184 -0.00084 0.00000 -0.04593 -0.04586 0.71598 D46 2.98779 -0.00180 0.00000 -0.09563 -0.09720 2.89059 D47 -0.84055 -0.00203 0.00000 -0.07586 -0.07596 -0.91652 D48 -2.45085 -0.00257 0.00000 -0.12877 -0.12838 -2.57923 D49 -2.27886 -0.00189 0.00000 -0.12937 -0.12944 -2.40830 D50 -0.05291 -0.00286 0.00000 -0.17908 -0.18079 -0.23369 D51 2.40193 -0.00308 0.00000 -0.15931 -0.15954 2.24239 D52 -0.43457 0.00157 0.00000 0.09106 0.09033 -0.34424 D53 -2.71448 0.00074 0.00000 0.09624 0.09686 -2.61761 D54 1.07618 0.00044 0.00000 0.07909 0.07909 1.15528 Item Value Threshold Converged? Maximum Force 0.006949 0.000450 NO RMS Force 0.001520 0.000300 NO Maximum Displacement 0.166812 0.001800 NO RMS Displacement 0.043480 0.001200 NO Predicted change in Energy=-5.880263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085546 -0.376225 -0.193777 2 1 0 0.014771 -1.309391 0.339586 3 6 0 1.230875 -0.153480 -0.939786 4 1 0 1.190321 0.143850 -1.956215 5 6 0 -1.007931 0.516298 -0.148898 6 1 0 -0.818101 1.535235 0.115857 7 1 0 -1.951576 0.155850 0.218680 8 1 0 2.096671 -0.756909 -0.715229 9 1 0 2.162038 2.627351 -1.149702 10 6 0 1.260854 2.043878 -1.043303 11 1 0 1.069404 1.772934 -0.035085 12 6 0 0.236010 2.280161 -1.943479 13 1 0 0.256223 3.202841 -2.499226 14 6 0 -0.839154 1.394616 -2.158890 15 1 0 -1.706830 1.751550 -2.693777 16 1 0 -0.611847 0.373501 -2.381670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077166 0.000000 3 C 1.384892 2.109937 0.000000 4 H 2.144107 2.960495 1.059800 0.000000 5 C 1.412197 2.148878 2.467055 2.870091 0.000000 6 H 2.136850 2.972478 2.857349 3.203621 1.069749 7 H 2.145481 2.455213 3.400842 3.821234 1.074943 8 H 2.112216 2.398370 1.078960 1.781259 3.402990 9 H 3.774530 4.725111 2.940094 2.786121 3.937875 10 C 2.821337 3.835300 2.200000 2.109144 2.877646 11 H 2.368975 3.279232 2.134392 2.521760 2.430516 12 C 3.184412 4.259838 2.814208 2.339807 2.806978 13 H 4.260744 5.336422 3.827100 3.244199 3.786772 14 C 2.802252 3.779316 2.857943 2.392543 2.199999 15 H 3.740326 4.640535 3.916087 3.394434 2.913883 16 H 2.415642 3.260371 2.398409 1.865894 2.272123 6 7 8 9 10 6 H 0.000000 7 H 1.788307 0.000000 8 H 3.800068 4.253660 0.000000 9 H 3.416956 4.990252 3.412661 0.000000 10 C 2.434014 3.934077 2.941196 1.078839 0.000000 11 H 1.908392 3.435939 2.813890 1.779396 1.061399 12 C 2.430418 3.738069 3.767553 2.111920 1.384359 13 H 3.282338 4.641718 4.716939 2.405106 2.114755 14 C 2.279187 2.902561 3.915646 3.397830 2.464976 15 H 2.954772 3.329950 4.967257 4.256681 3.408323 16 H 2.762211 2.933269 3.375044 3.780479 2.844010 11 12 13 14 15 11 H 0.000000 12 C 2.143313 0.000000 13 H 2.962750 1.077312 0.000000 14 C 2.880324 1.409458 2.141345 0.000000 15 H 3.844031 2.148721 2.449014 1.079985 0.000000 16 H 3.208034 2.132188 2.961846 1.069568 1.787573 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 -1.593159 -0.011926 0.000006 2 1 0 -2.667999 0.002780 -0.069203 3 6 0 -0.932523 -1.089885 -0.565227 4 1 0 -0.127328 -0.963042 -1.242537 5 6 0 -0.935966 1.086244 0.597015 6 1 0 -0.222648 0.889325 1.369520 7 1 0 -1.491515 1.992031 0.759554 8 1 0 -1.510157 -1.979095 -0.764725 9 1 0 1.551024 -1.963385 0.743645 10 6 0 0.955999 -1.081744 0.563232 11 1 0 0.164288 -0.976348 1.262270 12 6 0 1.591123 0.015809 0.007853 13 1 0 2.666723 0.053167 0.055702 14 6 0 0.912054 1.092862 -0.596623 15 1 0 1.455254 2.005786 -0.791230 16 1 0 0.197194 0.870622 -1.360534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9736076 3.3296305 2.4963659 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 229.4055954648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.498348896 A.U. after 14 cycles Convg = 0.8143D-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 -0.002123414 -0.000665003 -0.004167817 2 1 0.001064177 0.002565180 0.004710201 3 6 0.000448823 -0.027139499 0.001423442 4 1 -0.000078578 -0.001803363 -0.002124734 5 6 0.004609150 0.004847950 -0.012323058 6 1 -0.000961246 -0.001414501 0.001232294 7 1 -0.001559640 -0.001994160 -0.001143823 8 1 0.000387904 0.000755911 0.000129785 9 1 0.000386056 -0.000299669 -0.000141534 10 6 0.000609412 0.028130194 0.001734950 11 1 -0.000645128 -0.000119018 0.001305286 12 6 -0.002414793 0.001436665 0.000255136 13 1 0.002368664 -0.002211039 -0.003606516 14 6 -0.001889532 -0.005055583 0.010651814 15 1 0.000851408 0.001568973 0.003621683 16 1 -0.001053263 0.001396961 -0.001557108 ------------------------------------------------------------------- Cartesian Forces: Max 0.028130194 RMS 0.006456917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011467074 RMS 0.001877244 Search for a saddle point. Step number 65 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 64 65 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.00738 0.00789 0.00874 0.01389 0.01480 Eigenvalues --- 0.01687 0.01970 0.02187 0.02445 0.02604 Eigenvalues --- 0.02760 0.02957 0.03456 0.03649 0.04114 Eigenvalues --- 0.04890 0.05399 0.06527 0.07277 0.07479 Eigenvalues --- 0.07858 0.08939 0.09045 0.10783 0.11746 Eigenvalues --- 0.12035 0.19943 0.25668 0.29145 0.32608 Eigenvalues --- 0.35034 0.37664 0.39034 0.39380 0.40016 Eigenvalues --- 0.40294 0.40369 0.40471 0.50055 0.53834 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 R8 D1 R9 D51 1 0.27738 -0.27368 0.25528 -0.24152 -0.20193 D13 D39 D2 R10 D36 1 -0.20066 0.19454 0.19140 -0.18257 0.17585 RFO step: Lambda0=3.585813125D-04 Lambda=-3.35523893D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.03743272 RMS(Int)= 0.00177681 Iteration 2 RMS(Cart)= 0.00137632 RMS(Int)= 0.00099641 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00099641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099641 Iteration 1 RMS(Cart)= 0.00014176 RMS(Int)= 0.00015295 Iteration 2 RMS(Cart)= 0.00007445 RMS(Int)= 0.00017089 Iteration 3 RMS(Cart)= 0.00003925 RMS(Int)= 0.00019239 Iteration 4 RMS(Cart)= 0.00002079 RMS(Int)= 0.00020621 Iteration 5 RMS(Cart)= 0.00001106 RMS(Int)= 0.00021413 Iteration 6 RMS(Cart)= 0.00000591 RMS(Int)= 0.00021852 Iteration 7 RMS(Cart)= 0.00000317 RMS(Int)= 0.00022093 Iteration 8 RMS(Cart)= 0.00000171 RMS(Int)= 0.00022223 Iteration 9 RMS(Cart)= 0.00000093 RMS(Int)= 0.00022294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03555 0.00004 0.00000 0.00142 0.00142 2.03697 R2 2.61707 -0.00091 0.00000 0.01187 0.01208 2.62915 R3 2.66867 -0.00105 0.00000 -0.02394 -0.02264 2.64602 R4 7.06819 0.00058 0.00000 0.03955 0.03793 7.10612 R5 2.00273 0.00244 0.00000 0.00814 0.00890 2.01163 R6 2.03894 -0.00008 0.00000 -0.00187 -0.00187 2.03707 R7 4.15740 0.01147 0.00000 0.00000 0.00000 4.15739 R8 4.03342 0.00567 0.00000 0.13051 0.13235 4.16577 R9 3.98570 0.00659 0.00000 0.15434 0.15616 4.14187 R10 4.42159 0.00274 0.00000 0.11006 0.11175 4.53335 R11 2.02153 -0.00121 0.00000 -0.00408 -0.00408 2.01745 R12 2.03135 0.00321 0.00000 0.01080 0.01123 2.04258 R13 4.15739 -0.00466 0.00000 0.00000 0.00000 4.15739 R14 5.50644 -0.00327 0.00000 -0.01543 -0.01434 5.49210 R15 5.48505 -0.00212 0.00000 -0.01702 -0.01720 5.46784 R16 2.03871 0.00017 0.00000 -0.00140 -0.00140 2.03731 R17 2.00575 0.00138 0.00000 0.00893 0.00931 2.01507 R18 2.61606 -0.00088 0.00000 0.01161 0.00980 2.62585 R19 2.03582 0.00001 0.00000 0.00095 0.00095 2.03677 R20 2.66349 0.00066 0.00000 -0.00666 -0.00657 2.65692 R21 2.04088 -0.00004 0.00000 -0.00583 -0.00514 2.03574 R22 2.02119 -0.00123 0.00000 -0.00307 -0.00307 2.01812 A1 2.04925 0.00016 0.00000 0.00800 0.00713 2.05638 A2 2.07249 0.00003 0.00000 -0.00937 -0.00730 2.06519 A3 2.48536 0.00047 0.00000 0.04239 0.04132 2.52668 A4 2.16016 -0.00017 0.00000 0.00275 0.00117 2.16133 A5 1.51553 0.00109 0.00000 0.00696 0.00545 1.52099 A6 2.12953 -0.00152 0.00000 -0.03900 -0.04204 2.08749 A7 2.05055 0.00126 0.00000 0.00925 0.00870 2.05926 A8 1.76936 -0.00022 0.00000 0.00148 0.00264 1.77200 A9 1.42455 0.00111 0.00000 -0.00833 -0.00566 1.41889 A10 1.96841 0.00103 0.00000 0.01522 0.01841 1.98682 A11 1.72178 -0.00267 0.00000 0.06536 0.06420 1.78598 A12 2.16211 -0.00016 0.00000 -0.05432 -0.05579 2.10632 A13 2.06833 -0.00021 0.00000 -0.04408 -0.04535 2.02298 A14 1.84060 0.00145 0.00000 -0.05802 -0.05964 1.78095 A15 2.06287 0.00034 0.00000 0.00621 0.00606 2.06893 A16 2.06994 -0.00169 0.00000 -0.00784 -0.00677 2.06317 A17 1.73542 0.00216 0.00000 0.02549 0.02484 1.76026 A18 1.97201 0.00029 0.00000 0.00544 0.00482 1.97684 A19 1.40223 -0.00012 0.00000 -0.01174 -0.01171 1.39052 A20 1.42521 -0.00051 0.00000 -0.03238 -0.03248 1.39273 A21 1.80312 0.00003 0.00000 -0.01471 -0.01419 1.78893 A22 2.16061 0.00012 0.00000 -0.05000 -0.04972 2.11090 A23 1.76296 -0.00156 0.00000 0.00342 0.00252 1.76548 A24 2.06287 0.00049 0.00000 -0.03438 -0.03373 2.02915 A25 1.74686 -0.00288 0.00000 0.05278 0.05135 1.79821 A26 1.96320 0.00031 0.00000 0.01217 0.01368 1.97689 A27 2.05099 0.00155 0.00000 0.00829 0.00735 2.05835 A28 2.12669 0.00007 0.00000 -0.03200 -0.03226 2.09444 A29 2.45202 -0.00024 0.00000 -0.01988 -0.01930 2.43271 A30 1.30430 -0.00093 0.00000 -0.00861 -0.00926 1.29504 A31 2.05752 -0.00144 0.00000 0.00485 0.00479 2.06231 A32 2.16140 0.00109 0.00000 0.00168 0.00163 2.16303 A33 2.06415 0.00035 0.00000 -0.00652 -0.00641 2.05774 A34 1.74135 0.00140 0.00000 0.02115 0.02093 1.76227 A35 1.39535 -0.00058 0.00000 -0.02552 -0.02574 1.36961 A36 2.02118 0.00200 0.00000 0.03498 0.03462 2.05580 A37 1.81196 0.00038 0.00000 -0.00878 -0.00776 1.80420 A38 1.41478 -0.00081 0.00000 -0.04369 -0.04407 1.37071 A39 2.07248 -0.00239 0.00000 -0.02142 -0.02155 2.05093 A40 2.05957 0.00095 0.00000 0.01745 0.01762 2.07719 A41 1.96396 0.00070 0.00000 0.01585 0.01580 1.97976 A42 0.44165 -0.00072 0.00000 -0.00538 -0.00455 0.43710 D1 2.24748 0.00269 0.00000 -0.04371 -0.04308 2.20440 D2 -0.32071 0.00083 0.00000 -0.02105 -0.02175 -0.34246 D3 -2.73307 0.00018 0.00000 0.04711 0.04700 -2.68607 D4 -2.37758 0.00036 0.00000 0.03212 0.03177 -2.34582 D5 -0.83879 0.00222 0.00000 -0.07304 -0.07228 -0.91106 D6 2.87621 0.00036 0.00000 -0.05038 -0.05094 2.82527 D7 0.46385 -0.00029 0.00000 0.01778 0.01780 0.48165 D8 0.81933 -0.00011 0.00000 0.00279 0.00257 0.82190 D9 -0.36885 0.00089 0.00000 -0.11473 -0.11372 -0.48257 D10 -2.93704 -0.00097 0.00000 -0.09207 -0.09239 -3.02943 D11 0.93379 -0.00163 0.00000 -0.02391 -0.02364 0.91014 D12 1.28927 -0.00144 0.00000 -0.03889 -0.03888 1.25040 D13 2.25275 -0.00201 0.00000 -0.06108 -0.06074 2.19201 D14 -0.24025 -0.00042 0.00000 -0.06918 -0.06913 -0.30938 D15 -2.56373 -0.00098 0.00000 -0.06047 -0.06036 -2.62409 D16 -0.94485 -0.00153 0.00000 -0.03086 -0.03098 -0.97583 D17 2.84533 0.00006 0.00000 -0.03896 -0.03937 2.80596 D18 0.52185 -0.00050 0.00000 -0.03026 -0.03059 0.49125 D19 -2.71581 -0.00204 0.00000 0.00259 0.00088 -2.71493 D20 -0.39190 0.00071 0.00000 0.07900 0.08003 -0.31187 D21 1.14887 -0.00100 0.00000 0.10027 0.09697 1.24583 D22 -2.54188 0.00090 0.00000 0.07783 0.07461 -2.46727 D23 -0.34312 -0.00052 0.00000 0.07396 0.07216 -0.27096 D24 2.65783 0.00118 0.00000 0.02507 0.02475 2.68258 D25 -1.28403 0.00189 0.00000 -0.00457 -0.00488 -1.28891 D26 0.30853 -0.00034 0.00000 0.06054 0.05833 0.36685 D27 2.64986 0.00037 0.00000 0.03090 0.02870 2.67855 D28 2.61034 0.00144 0.00000 -0.03468 -0.03462 2.57572 D29 -1.64582 0.00080 0.00000 -0.06137 -0.06063 -1.70645 D30 -1.34618 -0.00012 0.00000 0.04955 0.04958 -1.29660 D31 0.69514 0.00064 0.00000 0.06238 0.06234 0.75748 D32 0.69984 -0.00001 0.00000 0.05201 0.05185 0.75169 D33 2.74116 0.00074 0.00000 0.06484 0.06460 2.80577 D34 -2.71720 -0.00015 0.00000 0.03583 0.03574 -2.68146 D35 0.44164 -0.00042 0.00000 0.03500 0.03483 0.47648 D36 -0.31298 -0.00019 0.00000 -0.02462 -0.02536 -0.33834 D37 2.84586 -0.00045 0.00000 -0.02545 -0.02627 2.81959 D38 2.23907 0.00356 0.00000 -0.04175 -0.04087 2.19819 D39 -0.88528 0.00330 0.00000 -0.04258 -0.04178 -0.92706 D40 1.26793 -0.00080 0.00000 -0.02328 -0.02415 1.24378 D41 1.43886 -0.00036 0.00000 -0.03284 -0.03413 1.40474 D42 -2.66972 -0.00009 0.00000 -0.03167 -0.03238 -2.70210 D43 -0.19364 -0.00098 0.00000 -0.00714 -0.00780 -0.20144 D44 0.54505 -0.00122 0.00000 -0.05106 -0.05107 0.49398 D45 0.71598 -0.00079 0.00000 -0.06061 -0.06105 0.65493 D46 2.89059 -0.00051 0.00000 -0.05945 -0.05931 2.83128 D47 -0.91652 -0.00140 0.00000 -0.03492 -0.03473 -0.95125 D48 -2.57923 -0.00147 0.00000 -0.05199 -0.05208 -2.63131 D49 -2.40830 -0.00104 0.00000 -0.06155 -0.06206 -2.47036 D50 -0.23369 -0.00077 0.00000 -0.06038 -0.06032 -0.29401 D51 2.24239 -0.00165 0.00000 -0.03585 -0.03574 2.20665 D52 -0.34424 0.00133 0.00000 0.08130 0.08180 -0.26244 D53 -2.61761 0.00007 0.00000 0.05782 0.05808 -2.55953 D54 1.15528 0.00074 0.00000 0.03300 0.03317 1.18845 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.145864 0.001800 NO RMS Displacement 0.037374 0.001200 NO Predicted change in Energy=-1.818917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091524 -0.383455 -0.194079 2 1 0 0.035566 -1.297140 0.375087 3 6 0 1.242892 -0.152730 -0.940266 4 1 0 1.161368 0.066662 -1.978726 5 6 0 -1.005817 0.485794 -0.164824 6 1 0 -0.843440 1.502988 0.115703 7 1 0 -1.956851 0.096969 0.170828 8 1 0 2.133134 -0.701864 -0.679601 9 1 0 2.193949 2.583215 -1.167548 10 6 0 1.268530 2.044812 -1.040991 11 1 0 1.036510 1.840023 -0.020559 12 6 0 0.246445 2.284118 -1.951432 13 1 0 0.283964 3.191859 -2.531330 14 6 0 -0.846114 1.421625 -2.149441 15 1 0 -1.713570 1.823348 -2.646069 16 1 0 -0.660816 0.395837 -2.381667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077916 0.000000 3 C 1.391286 2.120723 0.000000 4 H 2.128881 2.944116 1.064508 0.000000 5 C 1.400216 2.134206 2.462867 2.857026 0.000000 6 H 2.128095 2.946294 2.865179 3.235570 1.067589 7 H 2.135369 2.440284 3.396355 3.787451 1.080885 8 H 2.122567 2.422089 1.077973 1.795184 3.395370 9 H 3.764169 4.700585 2.905437 2.838534 3.955141 10 C 2.828265 3.833291 2.199999 2.191782 2.893244 11 H 2.422181 3.316657 2.204432 2.644771 2.454760 12 C 3.198161 4.275812 2.820211 2.398945 2.827383 13 H 4.275821 5.353510 3.825873 3.292729 3.819250 14 C 2.821510 3.813435 2.881777 2.427972 2.199998 15 H 3.760399 4.682340 3.944023 3.434612 2.906294 16 H 2.441076 3.309201 2.450034 1.895012 2.245331 6 7 8 9 10 6 H 0.000000 7 H 1.794328 0.000000 8 H 3.788651 4.253156 0.000000 9 H 3.469778 5.020141 3.321677 0.000000 10 C 2.468184 3.957990 2.902132 1.078098 0.000000 11 H 1.914777 3.469161 2.845718 1.790973 1.066327 12 C 2.463952 3.760601 3.754096 2.120543 1.389542 13 H 3.336181 4.679877 4.691418 2.424539 2.122781 14 C 2.266606 2.893458 3.942784 3.399322 2.467538 15 H 2.913269 3.312775 5.004081 4.246425 3.393854 16 H 2.737881 2.878239 3.450816 3.795839 2.870350 11 12 13 14 15 11 H 0.000000 12 C 2.133001 0.000000 13 H 2.949196 1.077814 0.000000 14 C 2.872537 1.405982 2.134630 0.000000 15 H 3.802173 2.129903 2.424072 1.077266 0.000000 16 H 3.246756 2.138651 2.955122 1.067944 1.793318 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 -1.599203 -0.012435 -0.000457 2 1 0 -2.676757 -0.013539 -0.028341 3 6 0 -0.933886 -1.095459 -0.566223 4 1 0 -0.184679 -0.925790 -1.303162 5 6 0 -0.950560 1.087841 0.573354 6 1 0 -0.247923 0.913541 1.357999 7 1 0 -1.511094 2.003599 0.697859 8 1 0 -1.486328 -2.010012 -0.709141 9 1 0 1.523702 -1.995378 0.695510 10 6 0 0.954798 -1.089392 0.561975 11 1 0 0.210556 -0.944964 1.311840 12 6 0 1.598897 0.007141 0.001993 13 1 0 2.676388 0.027448 0.018841 14 6 0 0.929091 1.103164 -0.569741 15 1 0 1.489584 2.013017 -0.705822 16 1 0 0.211724 0.926911 -1.340989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9684877 3.3186097 2.4672087 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 228.9131972693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.499757971 A.U. after 13 cycles Convg = 0.5230D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324537 -0.003951577 -0.000620428 2 1 0.000466111 0.001107915 0.001923833 3 6 -0.000014181 -0.009044867 0.000799787 4 1 0.001626429 -0.000598824 -0.000818040 5 6 -0.002861986 0.001766463 -0.003850495 6 1 -0.000824658 0.001111570 -0.000452202 7 1 0.002096516 0.000853818 -0.000488113 8 1 -0.000035530 -0.000497980 -0.001285528 9 1 -0.000069392 0.000489163 0.000823709 10 6 0.001027681 0.009615042 0.001833240 11 1 0.000612442 -0.000428062 -0.000077766 12 6 -0.004884192 -0.000039093 -0.001030029 13 1 0.001354190 -0.001134206 -0.001745816 14 6 0.002667220 0.000979224 0.005521101 15 1 -0.001119541 -0.000656038 0.000606693 16 1 -0.000365647 0.000427454 -0.001139946 ------------------------------------------------------------------- Cartesian Forces: Max 0.009615042 RMS 0.002559940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004197075 RMS 0.000836473 Search for a saddle point. Step number 66 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 65 66 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 Eigenvalues --- -0.00553 0.00766 0.00946 0.01409 0.01482 Eigenvalues --- 0.01719 0.01976 0.02210 0.02453 0.02604 Eigenvalues --- 0.02780 0.02985 0.03467 0.03674 0.04142 Eigenvalues --- 0.04864 0.05412 0.06563 0.07248 0.07551 Eigenvalues --- 0.07881 0.08925 0.09049 0.10821 0.11738 Eigenvalues --- 0.12080 0.20082 0.26058 0.29220 0.32566 Eigenvalues --- 0.35102 0.37745 0.39035 0.39414 0.40019 Eigenvalues --- 0.40300 0.40367 0.40482 0.49949 0.54103 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 R8 D1 D13 R9 1 0.27440 -0.26733 0.24849 -0.23604 -0.22257 D51 D2 D39 R10 D36 1 -0.21624 0.19486 0.19003 -0.18724 0.17520 RFO step: Lambda0=3.095449403D-04 Lambda=-6.01097860D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01893164 RMS(Int)= 0.00050432 Iteration 2 RMS(Cart)= 0.00039615 RMS(Int)= 0.00026473 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00026473 Iteration 1 RMS(Cart)= 0.00003452 RMS(Int)= 0.00003745 Iteration 2 RMS(Cart)= 0.00001810 RMS(Int)= 0.00004184 Iteration 3 RMS(Cart)= 0.00000953 RMS(Int)= 0.00004710 Iteration 4 RMS(Cart)= 0.00000504 RMS(Int)= 0.00005048 Iteration 5 RMS(Cart)= 0.00000268 RMS(Int)= 0.00005242 Iteration 6 RMS(Cart)= 0.00000143 RMS(Int)= 0.00005350 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00005409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03697 0.00005 0.00000 -0.00003 -0.00003 2.03693 R2 2.62915 0.00083 0.00000 0.02058 0.02072 2.64987 R3 2.64602 0.00221 0.00000 -0.00673 -0.00654 2.63948 R4 7.10612 0.00126 0.00000 0.00155 0.00126 7.10739 R5 2.01163 0.00055 0.00000 0.00571 0.00621 2.01784 R6 2.03707 -0.00009 0.00000 -0.00008 -0.00008 2.03699 R7 4.15739 0.00420 0.00000 0.00000 0.00000 4.15740 R8 4.16577 0.00181 0.00000 0.10579 0.10616 4.27193 R9 4.14187 0.00249 0.00000 0.11511 0.11548 4.25734 R10 4.53335 0.00155 0.00000 0.10616 0.10662 4.63997 R11 2.01745 0.00081 0.00000 -0.00080 -0.00080 2.01665 R12 2.04258 -0.00155 0.00000 -0.01376 -0.01359 2.02899 R13 4.15739 -0.00131 0.00000 0.00000 0.00000 4.15739 R14 5.49210 -0.00182 0.00000 -0.02430 -0.02422 5.46788 R15 5.46784 -0.00112 0.00000 0.00397 0.00384 5.47168 R16 2.03731 0.00009 0.00000 -0.00043 -0.00043 2.03688 R17 2.01507 -0.00027 0.00000 0.00184 0.00200 2.01706 R18 2.62585 0.00137 0.00000 0.02018 0.01959 2.64545 R19 2.03677 0.00003 0.00000 0.00062 0.00062 2.03739 R20 2.65692 -0.00195 0.00000 -0.02450 -0.02441 2.63251 R21 2.03574 0.00067 0.00000 0.00345 0.00366 2.03940 R22 2.01812 -0.00023 0.00000 -0.00280 -0.00280 2.01533 A1 2.05638 0.00012 0.00000 0.00625 0.00639 2.06277 A2 2.06519 0.00052 0.00000 0.00099 0.00103 2.06621 A3 2.52668 0.00019 0.00000 -0.00778 -0.00759 2.51908 A4 2.16133 -0.00064 0.00000 -0.00748 -0.00770 2.15363 A5 1.52099 0.00018 0.00000 0.00261 0.00223 1.52322 A6 2.08749 0.00010 0.00000 -0.01235 -0.01315 2.07434 A7 2.05926 0.00059 0.00000 0.00328 0.00311 2.06236 A8 1.77200 -0.00029 0.00000 -0.00854 -0.00843 1.76357 A9 1.41889 0.00040 0.00000 -0.00994 -0.00921 1.40968 A10 1.98682 -0.00031 0.00000 -0.00745 -0.00699 1.97983 A11 1.78598 -0.00092 0.00000 0.04840 0.04807 1.83404 A12 2.10632 0.00012 0.00000 -0.01718 -0.01755 2.08877 A13 2.02298 0.00003 0.00000 -0.01246 -0.01278 2.01020 A14 1.78095 0.00069 0.00000 -0.05130 -0.05125 1.72970 A15 2.06893 0.00091 0.00000 0.02419 0.02399 2.09292 A16 2.06317 -0.00103 0.00000 0.00269 0.00259 2.06576 A17 1.76026 0.00047 0.00000 0.01129 0.01114 1.77140 A18 1.97684 -0.00018 0.00000 -0.00993 -0.01011 1.96673 A19 1.39052 -0.00066 0.00000 -0.05234 -0.05213 1.33839 A20 1.39273 -0.00076 0.00000 -0.05401 -0.05392 1.33881 A21 1.78893 0.00057 0.00000 0.00207 0.00205 1.79098 A22 2.11090 0.00041 0.00000 -0.01855 -0.01856 2.09234 A23 1.76548 -0.00083 0.00000 0.00149 0.00123 1.76670 A24 2.02915 0.00032 0.00000 -0.01549 -0.01524 2.01391 A25 1.79821 -0.00101 0.00000 0.04482 0.04456 1.84277 A26 1.97689 -0.00036 0.00000 -0.00269 -0.00262 1.97427 A27 2.05835 0.00045 0.00000 -0.00094 -0.00120 2.05715 A28 2.09444 0.00073 0.00000 -0.01659 -0.01698 2.07745 A29 2.43271 -0.00038 0.00000 -0.00444 -0.00399 2.42872 A30 1.29504 0.00006 0.00000 -0.01139 -0.01151 1.28353 A31 2.06231 -0.00064 0.00000 -0.00497 -0.00507 2.05725 A32 2.16303 0.00045 0.00000 -0.00240 -0.00230 2.16072 A33 2.05774 0.00019 0.00000 0.00744 0.00743 2.06517 A34 1.76227 0.00068 0.00000 0.00008 0.00011 1.76238 A35 1.36961 0.00026 0.00000 -0.01621 -0.01621 1.35340 A36 2.05580 0.00029 0.00000 -0.00792 -0.00793 2.04787 A37 1.80420 -0.00047 0.00000 -0.01856 -0.01837 1.78583 A38 1.37071 0.00024 0.00000 -0.01296 -0.01290 1.35780 A39 2.05093 -0.00021 0.00000 0.01132 0.01083 2.06176 A40 2.07719 0.00036 0.00000 0.01864 0.01852 2.09571 A41 1.97976 -0.00014 0.00000 -0.00666 -0.00688 1.97288 A42 0.43710 0.00047 0.00000 0.01730 0.01712 0.45422 D1 2.20440 0.00121 0.00000 -0.06306 -0.06301 2.14139 D2 -0.34246 0.00065 0.00000 -0.03103 -0.03116 -0.37361 D3 -2.68607 0.00028 0.00000 -0.00177 -0.00165 -2.68772 D4 -2.34582 0.00037 0.00000 -0.01202 -0.01212 -2.35794 D5 -0.91106 0.00099 0.00000 -0.05232 -0.05221 -0.96327 D6 2.82527 0.00042 0.00000 -0.02028 -0.02035 2.80491 D7 0.48165 0.00005 0.00000 0.00897 0.00915 0.49081 D8 0.82190 0.00015 0.00000 -0.00128 -0.00132 0.82058 D9 -0.48257 0.00062 0.00000 -0.06040 -0.06037 -0.54294 D10 -3.02943 0.00005 0.00000 -0.02837 -0.02851 -3.05794 D11 0.91014 -0.00032 0.00000 0.00089 0.00100 0.91114 D12 1.25040 -0.00022 0.00000 -0.00936 -0.00947 1.24092 D13 2.19201 -0.00012 0.00000 0.05297 0.05315 2.24517 D14 -0.30938 0.00043 0.00000 0.02892 0.02893 -0.28045 D15 -2.62409 -0.00050 0.00000 0.00220 0.00209 -2.62200 D16 -0.97583 0.00010 0.00000 0.04224 0.04241 -0.93343 D17 2.80596 0.00065 0.00000 0.01820 0.01818 2.82414 D18 0.49125 -0.00028 0.00000 -0.00852 -0.00866 0.48259 D19 -2.71493 -0.00116 0.00000 0.00228 0.00227 -2.71267 D20 -0.31187 -0.00024 0.00000 0.01036 0.01009 -0.30178 D21 1.24583 -0.00112 0.00000 0.04190 0.04090 1.28674 D22 -2.46727 -0.00029 0.00000 0.01469 0.01388 -2.45340 D23 -0.27096 -0.00109 0.00000 0.02884 0.02814 -0.24283 D24 2.68258 0.00015 0.00000 0.00851 0.00846 2.69104 D25 -1.28891 0.00030 0.00000 -0.00647 -0.00679 -1.29570 D26 0.36685 -0.00050 0.00000 0.02651 0.02621 0.39306 D27 2.67855 -0.00036 0.00000 0.01152 0.01096 2.68951 D28 2.57572 0.00046 0.00000 -0.03134 -0.03132 2.54440 D29 -1.70645 0.00074 0.00000 -0.03391 -0.03385 -1.74030 D30 -1.29660 -0.00062 0.00000 -0.00262 -0.00266 -1.29926 D31 0.75748 -0.00031 0.00000 0.01470 0.01464 0.77211 D32 0.75169 0.00019 0.00000 0.01458 0.01465 0.76633 D33 2.80577 0.00050 0.00000 0.03190 0.03195 2.83771 D34 -2.68146 0.00024 0.00000 0.00967 0.00978 -2.67168 D35 0.47648 0.00007 0.00000 0.00413 0.00421 0.48068 D36 -0.33834 0.00039 0.00000 -0.01531 -0.01549 -0.35383 D37 2.81959 0.00021 0.00000 -0.02085 -0.02106 2.79854 D38 2.19819 0.00171 0.00000 -0.05198 -0.05169 2.14650 D39 -0.92706 0.00153 0.00000 -0.05752 -0.05726 -0.98432 D40 1.24378 0.00030 0.00000 0.00221 0.00178 1.24557 D41 1.40474 0.00026 0.00000 0.00769 0.00722 1.41196 D42 -2.70210 -0.00036 0.00000 -0.01686 -0.01749 -2.71959 D43 -0.20144 -0.00040 0.00000 0.01847 0.01825 -0.18319 D44 0.49398 0.00009 0.00000 -0.00165 -0.00162 0.49236 D45 0.65493 0.00006 0.00000 0.00383 0.00383 0.65875 D46 2.83128 -0.00057 0.00000 -0.02072 -0.02089 2.81039 D47 -0.95125 -0.00061 0.00000 0.01461 0.01485 -0.93640 D48 -2.63131 -0.00008 0.00000 -0.00707 -0.00710 -2.63841 D49 -2.47036 -0.00011 0.00000 -0.00159 -0.00166 -2.47202 D50 -0.29401 -0.00074 0.00000 -0.02614 -0.02638 -0.32039 D51 2.20665 -0.00078 0.00000 0.00919 0.00937 2.21601 D52 -0.26244 -0.00028 0.00000 0.00515 0.00485 -0.25758 D53 -2.55953 -0.00008 0.00000 0.02402 0.02392 -2.53560 D54 1.18845 -0.00023 0.00000 -0.01800 -0.01796 1.17049 Item Value Threshold Converged? Maximum Force 0.002280 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.106266 0.001800 NO RMS Displacement 0.018925 0.001200 NO Predicted change in Energy=-1.445963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093786 -0.390604 -0.192746 2 1 0 0.030699 -1.305575 0.373567 3 6 0 1.252395 -0.157240 -0.947383 4 1 0 1.158110 0.010428 -1.997709 5 6 0 -0.998098 0.480175 -0.171359 6 1 0 -0.852084 1.511221 0.062016 7 1 0 -1.941938 0.106152 0.178061 8 1 0 2.151159 -0.687291 -0.676831 9 1 0 2.198090 2.567548 -1.161521 10 6 0 1.266930 2.041220 -1.028401 11 1 0 1.017897 1.883039 -0.002599 12 6 0 0.239366 2.286861 -1.946837 13 1 0 0.284522 3.197646 -2.522007 14 6 0 -0.840144 1.429989 -2.149462 15 1 0 -1.722330 1.827241 -2.627600 16 1 0 -0.671085 0.401250 -2.374104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077898 0.000000 3 C 1.402252 2.134508 0.000000 4 H 2.133426 2.936983 1.067795 0.000000 5 C 1.396755 2.131730 2.464392 2.864516 0.000000 6 H 2.139278 2.968285 2.869055 3.245878 1.067164 7 H 2.128013 2.433618 3.397023 3.788593 1.073695 8 H 2.134278 2.445804 1.077928 1.793788 3.396512 9 H 3.757297 4.696292 2.892172 2.884376 3.943750 10 C 2.826367 3.833382 2.199999 2.252890 2.881273 11 H 2.461623 3.359065 2.260607 2.739853 2.461858 12 C 3.204192 4.281754 2.828209 2.455366 2.819177 13 H 4.282216 5.359830 3.830336 3.346102 3.815143 14 C 2.831169 3.821957 2.888426 2.455850 2.199997 15 H 3.761068 4.679173 3.950985 3.463308 2.893479 16 H 2.443437 3.309902 2.459109 1.907975 2.228285 6 7 8 9 10 6 H 0.000000 7 H 1.781984 0.000000 8 H 3.794577 4.256035 0.000000 9 H 3.452018 4.999278 3.291064 0.000000 10 C 2.441337 3.936606 2.889676 1.077869 0.000000 11 H 1.907683 3.456962 2.888852 1.790114 1.067384 12 C 2.414202 3.745500 3.756787 2.128874 1.399911 13 H 3.288324 4.669564 4.688469 2.430985 2.129156 14 C 2.213001 2.895489 3.949608 3.391302 2.463766 15 H 2.844509 3.298804 5.013211 4.250545 3.396896 16 H 2.683183 2.866304 3.468532 3.794122 2.873380 11 12 13 14 15 11 H 0.000000 12 C 2.132896 0.000000 13 H 2.934868 1.078141 0.000000 14 C 2.875168 1.393065 2.127975 0.000000 15 H 3.795075 2.126721 2.432410 1.079202 0.000000 16 H 3.266863 2.137055 2.958866 1.066465 1.789644 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 -1.604721 -0.006984 -0.007229 2 1 0 -2.682183 -0.026592 0.016318 3 6 0 -0.949506 1.091491 0.567536 4 1 0 -0.240412 0.918464 1.346917 5 6 0 -0.932922 -1.094919 -0.569374 6 1 0 -0.190811 -0.932669 -1.318898 7 1 0 -1.476005 -2.009540 -0.715496 8 1 0 -1.503263 2.008483 0.687568 9 1 0 1.488092 2.016123 -0.684597 10 6 0 0.935949 1.098035 -0.566050 11 1 0 0.233829 0.926864 -1.351568 12 6 0 1.599437 0.004200 0.002334 13 1 0 2.677474 0.005267 -0.012647 14 6 0 0.947399 -1.086749 0.572691 15 1 0 1.503842 -2.002684 0.699629 16 1 0 0.215620 -0.934161 1.333324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9654118 3.3137139 2.4667949 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 228.7770373289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.499936567 A.U. after 14 cycles Convg = 0.6957D-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 -0.006817598 0.001925677 -0.000974758 2 1 0.000011482 0.000342330 0.000276190 3 6 0.002417666 0.008160987 0.000993443 4 1 0.000536832 -0.000422337 -0.000462510 5 6 0.005517444 -0.004753809 0.008698199 6 1 0.000212018 -0.000912807 -0.000714820 7 1 -0.002610193 -0.002025924 0.001113820 8 1 -0.000240318 -0.000505104 -0.000687957 9 1 0.000107745 0.000298202 0.000534732 10 6 0.003927715 -0.007378242 0.000818343 11 1 -0.000061020 -0.000551810 0.000806449 12 6 -0.003887334 0.000324162 -0.003692245 13 1 -0.000839430 0.000179811 0.000336508 14 6 0.000772668 0.006086860 -0.008039490 15 1 0.001122514 -0.000242274 -0.000754502 16 1 -0.000170188 -0.000525720 0.001748596 ------------------------------------------------------------------- Cartesian Forces: Max 0.008698199 RMS 0.003154327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004727942 RMS 0.001019777 Search for a saddle point. Step number 67 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 66 67 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 Eigenvalues --- -0.01346 0.00820 0.01097 0.01417 0.01482 Eigenvalues --- 0.01743 0.02007 0.02255 0.02461 0.02605 Eigenvalues --- 0.02829 0.02980 0.03473 0.03677 0.04198 Eigenvalues --- 0.04858 0.05449 0.06578 0.07200 0.07513 Eigenvalues --- 0.07892 0.08885 0.09032 0.10798 0.11675 Eigenvalues --- 0.12072 0.20208 0.26079 0.29195 0.32461 Eigenvalues --- 0.35031 0.37697 0.39034 0.39402 0.40017 Eigenvalues --- 0.40301 0.40364 0.40487 0.49812 0.54076 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 R8 R9 D1 D51 1 0.25513 -0.25400 -0.24565 0.23620 -0.23286 R10 D13 D39 D5 D16 1 -0.23065 -0.21982 0.18149 0.17873 -0.16221 RFO step: Lambda0=2.727211220D-04 Lambda=-3.37327881D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00964671 RMS(Int)= 0.00013431 Iteration 2 RMS(Cart)= 0.00010926 RMS(Int)= 0.00007302 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007302 Iteration 1 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000997 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00001071 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03693 -0.00015 0.00000 -0.00016 -0.00016 2.03677 R2 2.64987 0.00306 0.00000 -0.00741 -0.00735 2.64252 R3 2.63948 -0.00418 0.00000 0.00136 0.00141 2.64089 R4 7.10739 -0.00117 0.00000 -0.00382 -0.00386 7.10352 R5 2.01784 0.00079 0.00000 -0.00152 -0.00148 2.01636 R6 2.03699 -0.00012 0.00000 0.00026 0.00026 2.03724 R7 4.15740 -0.00316 0.00000 0.00000 0.00000 4.15740 R8 4.27193 -0.00152 0.00000 -0.05572 -0.05566 4.21627 R9 4.25734 -0.00137 0.00000 -0.03847 -0.03837 4.21898 R10 4.63997 0.00021 0.00000 -0.02717 -0.02713 4.61284 R11 2.01665 -0.00101 0.00000 0.00002 0.00002 2.01667 R12 2.02899 0.00116 0.00000 0.00740 0.00744 2.03643 R13 4.15739 0.00395 0.00000 0.00000 0.00000 4.15739 R14 5.46788 0.00277 0.00000 0.00390 0.00391 5.47180 R15 5.47168 0.00289 0.00000 0.00446 0.00443 5.47611 R16 2.03688 0.00017 0.00000 0.00053 0.00053 2.03740 R17 2.01706 0.00093 0.00000 -0.00029 -0.00023 2.01683 R18 2.64545 0.00473 0.00000 -0.00386 -0.00394 2.64151 R19 2.03739 -0.00006 0.00000 -0.00047 -0.00047 2.03693 R20 2.63251 -0.00145 0.00000 0.00962 0.00964 2.64215 R21 2.03940 -0.00175 0.00000 -0.00218 -0.00216 2.03724 R22 2.01533 0.00011 0.00000 0.00158 0.00158 2.01691 A1 2.06277 0.00025 0.00000 -0.00270 -0.00301 2.05976 A2 2.06621 -0.00058 0.00000 -0.00167 -0.00163 2.06459 A3 2.51908 -0.00009 0.00000 0.01801 0.01803 2.53711 A4 2.15363 0.00034 0.00000 0.00523 0.00518 2.15881 A5 1.52322 -0.00029 0.00000 0.00170 0.00162 1.52484 A6 2.07434 -0.00034 0.00000 0.01143 0.01131 2.08565 A7 2.06236 0.00011 0.00000 -0.00179 -0.00186 2.06050 A8 1.76357 0.00026 0.00000 0.00285 0.00289 1.76646 A9 1.40968 -0.00021 0.00000 0.00249 0.00271 1.41239 A10 1.97983 -0.00025 0.00000 -0.00717 -0.00700 1.97283 A11 1.83404 0.00096 0.00000 -0.01308 -0.01318 1.82086 A12 2.08877 -0.00017 0.00000 0.01229 0.01221 2.10098 A13 2.01020 -0.00001 0.00000 0.01004 0.00994 2.02014 A14 1.72970 -0.00010 0.00000 0.01399 0.01391 1.74362 A15 2.09292 -0.00013 0.00000 -0.00700 -0.00702 2.08589 A16 2.06576 0.00066 0.00000 -0.00476 -0.00475 2.06100 A17 1.77140 0.00014 0.00000 -0.00413 -0.00417 1.76723 A18 1.96673 0.00017 0.00000 0.00649 0.00645 1.97318 A19 1.33839 -0.00018 0.00000 0.01642 0.01645 1.35484 A20 1.33881 0.00004 0.00000 0.01586 0.01588 1.35470 A21 1.79098 -0.00086 0.00000 0.00204 0.00203 1.79301 A22 2.09234 0.00006 0.00000 0.01470 0.01468 2.10702 A23 1.76670 0.00006 0.00000 0.00035 0.00028 1.76698 A24 2.01391 0.00012 0.00000 0.01224 0.01226 2.02617 A25 1.84277 0.00083 0.00000 -0.02362 -0.02363 1.81914 A26 1.97427 -0.00005 0.00000 -0.00227 -0.00216 1.97210 A27 2.05715 0.00019 0.00000 0.00107 0.00094 2.05808 A28 2.07745 -0.00064 0.00000 0.00827 0.00823 2.08569 A29 2.42872 0.00017 0.00000 -0.01138 -0.01130 2.41742 A30 1.28353 0.00040 0.00000 0.00781 0.00776 1.29129 A31 2.05725 0.00083 0.00000 0.00362 0.00355 2.06080 A32 2.16072 -0.00059 0.00000 -0.00067 -0.00066 2.16007 A33 2.06517 -0.00023 0.00000 -0.00287 -0.00285 2.06232 A34 1.76238 0.00024 0.00000 0.00257 0.00259 1.76497 A35 1.35340 -0.00090 0.00000 0.00279 0.00279 1.35619 A36 2.04787 0.00049 0.00000 0.00606 0.00607 2.05393 A37 1.78583 -0.00006 0.00000 0.00455 0.00459 1.79042 A38 1.35780 -0.00082 0.00000 0.00008 0.00007 1.35787 A39 2.06176 0.00016 0.00000 -0.00358 -0.00367 2.05809 A40 2.09571 -0.00003 0.00000 -0.00725 -0.00723 2.08848 A41 1.97288 -0.00001 0.00000 0.00481 0.00482 1.97770 A42 0.45422 0.00064 0.00000 -0.00456 -0.00460 0.44962 D1 2.14139 -0.00061 0.00000 0.04396 0.04393 2.18531 D2 -0.37361 0.00029 0.00000 0.04237 0.04229 -0.33132 D3 -2.68772 0.00020 0.00000 0.02438 0.02435 -2.66337 D4 -2.35794 0.00040 0.00000 0.02979 0.02973 -2.32821 D5 -0.96327 -0.00096 0.00000 0.01611 0.01613 -0.94714 D6 2.80491 -0.00007 0.00000 0.01452 0.01449 2.81940 D7 0.49081 -0.00016 0.00000 -0.00348 -0.00345 0.48735 D8 0.82058 0.00004 0.00000 0.00194 0.00193 0.82251 D9 -0.54294 -0.00039 0.00000 0.01769 0.01772 -0.52522 D10 -3.05794 0.00051 0.00000 0.01610 0.01608 -3.04186 D11 0.91114 0.00042 0.00000 -0.00189 -0.00186 0.90928 D12 1.24092 0.00062 0.00000 0.00353 0.00352 1.24444 D13 2.24517 0.00017 0.00000 -0.04168 -0.04163 2.20353 D14 -0.28045 -0.00112 0.00000 -0.03469 -0.03465 -0.31510 D15 -2.62200 0.00002 0.00000 -0.02574 -0.02571 -2.64771 D16 -0.93343 0.00054 0.00000 -0.01380 -0.01379 -0.94722 D17 2.82414 -0.00075 0.00000 -0.00680 -0.00681 2.81733 D18 0.48259 0.00039 0.00000 0.00215 0.00213 0.48473 D19 -2.71267 0.00044 0.00000 -0.02334 -0.02363 -2.73630 D20 -0.30178 0.00027 0.00000 0.00072 0.00075 -0.30103 D21 1.28674 -0.00003 0.00000 -0.01710 -0.01727 1.26947 D22 -2.45340 -0.00075 0.00000 -0.01414 -0.01436 -2.46775 D23 -0.24283 -0.00022 0.00000 -0.01577 -0.01593 -0.25875 D24 2.69104 -0.00012 0.00000 -0.00972 -0.00979 2.68125 D25 -1.29570 0.00026 0.00000 0.00349 0.00343 -1.29228 D26 0.39306 -0.00039 0.00000 -0.01936 -0.01951 0.37355 D27 2.68951 -0.00001 0.00000 -0.00614 -0.00630 2.68321 D28 2.54440 -0.00001 0.00000 0.01922 0.01927 2.56368 D29 -1.74030 0.00011 0.00000 0.02137 0.02134 -1.71896 D30 -1.29926 0.00011 0.00000 0.00417 0.00415 -1.29512 D31 0.77211 -0.00005 0.00000 -0.00338 -0.00338 0.76874 D32 0.76633 -0.00007 0.00000 -0.00071 -0.00072 0.76561 D33 2.83771 -0.00022 0.00000 -0.00826 -0.00825 2.82947 D34 -2.67168 -0.00011 0.00000 0.00922 0.00925 -2.66243 D35 0.48068 -0.00002 0.00000 0.00061 0.00062 0.48130 D36 -0.35383 0.00017 0.00000 0.03038 0.03036 -0.32347 D37 2.79854 0.00026 0.00000 0.02178 0.02173 2.82026 D38 2.14650 -0.00066 0.00000 0.04110 0.04115 2.18765 D39 -0.98432 -0.00057 0.00000 0.03249 0.03252 -0.95180 D40 1.24557 -0.00064 0.00000 -0.00110 -0.00117 1.24440 D41 1.41196 -0.00049 0.00000 -0.00511 -0.00521 1.40675 D42 -2.71959 0.00006 0.00000 0.00414 0.00403 -2.71556 D43 -0.18319 0.00028 0.00000 -0.00495 -0.00499 -0.18819 D44 0.49236 -0.00037 0.00000 -0.00218 -0.00217 0.49019 D45 0.65875 -0.00022 0.00000 -0.00619 -0.00621 0.65254 D46 2.81039 0.00032 0.00000 0.00306 0.00303 2.81342 D47 -0.93640 0.00055 0.00000 -0.00603 -0.00600 -0.94240 D48 -2.63841 -0.00029 0.00000 -0.01086 -0.01085 -2.64926 D49 -2.47202 -0.00014 0.00000 -0.01487 -0.01489 -2.48691 D50 -0.32039 0.00041 0.00000 -0.00562 -0.00565 -0.32603 D51 2.21601 0.00063 0.00000 -0.01471 -0.01467 2.20134 D52 -0.25758 0.00058 0.00000 0.00356 0.00358 -0.25400 D53 -2.53560 -0.00015 0.00000 -0.00605 -0.00601 -2.54161 D54 1.17049 -0.00035 0.00000 0.00623 0.00628 1.17677 Item Value Threshold Converged? Maximum Force 0.004005 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.048699 0.001800 NO RMS Displacement 0.009656 0.001200 NO Predicted change in Energy=-3.090397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091355 -0.387878 -0.196254 2 1 0 0.039581 -1.292211 0.387852 3 6 0 1.248489 -0.155762 -0.946305 4 1 0 1.167156 0.029763 -1.993914 5 6 0 -1.003101 0.480750 -0.170652 6 1 0 -0.853777 1.507309 0.079828 7 1 0 -1.948650 0.095481 0.174010 8 1 0 2.141449 -0.698979 -0.682187 9 1 0 2.194381 2.580548 -1.155828 10 6 0 1.268229 2.042441 -1.033001 11 1 0 1.026150 1.857268 -0.010183 12 6 0 0.241949 2.288206 -1.949660 13 1 0 0.290197 3.192098 -2.534902 14 6 0 -0.843991 1.430331 -2.148774 15 1 0 -1.722069 1.830675 -2.629311 16 1 0 -0.670076 0.402019 -2.375633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077812 0.000000 3 C 1.398361 2.129073 0.000000 4 H 2.136200 2.948194 1.067014 0.000000 5 C 1.397500 2.131315 2.465045 2.870137 0.000000 6 H 2.135704 2.954704 2.870240 3.250802 1.067174 7 H 2.128933 2.434025 3.397047 3.796374 1.077630 8 H 2.129742 2.432028 1.078063 1.789117 3.397297 9 H 3.762320 4.693013 2.902758 2.874732 3.950141 10 C 2.826947 3.827310 2.200000 2.232586 2.888160 11 H 2.439087 3.324300 2.231155 2.700897 2.457319 12 C 3.202894 4.280689 2.827158 2.441010 2.825228 13 H 4.280775 5.358574 3.827548 3.325971 3.822787 14 C 2.827205 3.824579 2.887923 2.455664 2.199997 15 H 3.759022 4.686054 3.950020 3.463327 2.895551 16 H 2.439960 3.318264 2.456621 1.913035 2.231377 6 7 8 9 10 6 H 0.000000 7 H 1.789099 0.000000 8 H 3.797335 4.253605 0.000000 9 H 3.459762 5.010862 3.313975 0.000000 10 C 2.455131 3.949157 2.898442 1.078148 0.000000 11 H 1.914341 3.462263 2.868777 1.788966 1.067263 12 C 2.435002 3.757226 3.760035 2.127821 1.397825 13 H 3.314212 4.683981 4.690433 2.429353 2.129310 14 C 2.229952 2.897831 3.949392 3.397153 2.465989 15 H 2.863202 3.304671 5.011708 4.251122 3.396311 16 H 2.699018 2.868692 3.461882 3.799871 2.872398 11 12 13 14 15 11 H 0.000000 12 C 2.135943 0.000000 13 H 2.949170 1.077894 0.000000 14 C 2.872852 1.398164 2.130563 0.000000 15 H 3.796478 2.128057 2.431377 1.078059 0.000000 16 H 3.254272 2.137976 2.955000 1.067303 1.792233 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 -1.601809 -0.000572 -0.002508 2 1 0 -2.679603 -0.002317 0.003540 3 6 0 -0.943553 1.093823 0.567063 4 1 0 -0.219480 0.930690 1.333630 5 6 0 -0.940832 -1.094227 -0.568223 6 1 0 -0.212606 -0.931258 -1.331106 7 1 0 -1.495581 -2.008263 -0.702685 8 1 0 -1.500318 2.007336 0.700204 9 1 0 1.502767 2.006540 -0.701190 10 6 0 0.942444 1.095460 -0.565639 11 1 0 0.217094 0.934234 -1.331747 12 6 0 1.601084 0.000054 0.000217 13 1 0 2.678965 -0.001803 -0.004860 14 6 0 0.941986 -1.093603 0.569749 15 1 0 1.498335 -2.008293 0.696356 16 1 0 0.214498 -0.932470 1.333904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9629025 3.3142896 2.4639366 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 228.7520149609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.499976480 A.U. after 12 cycles Convg = 0.6836D-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 -0.000414527 -0.000136034 -0.000692290 2 1 -0.000160350 0.000196193 0.000254633 3 6 0.000458812 -0.001315961 0.000404443 4 1 -0.000010416 0.000217282 -0.000187635 5 6 0.000327357 -0.001431043 0.002670147 6 1 -0.000097453 -0.000053713 -0.000240978 7 1 -0.000194787 -0.000146170 0.000341036 8 1 -0.000082226 -0.000200085 -0.000107360 9 1 0.000097547 -0.000084752 0.000132749 10 6 0.000451331 0.001783945 0.000232543 11 1 -0.000013058 -0.000157674 -0.000022398 12 6 -0.000869722 -0.000738591 -0.000626104 13 1 -0.000114735 -0.000081062 -0.000023632 14 6 0.000655333 0.002413506 -0.001707679 15 1 0.000154273 -0.000461658 -0.000575185 16 1 -0.000187380 0.000195816 0.000147709 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670147 RMS 0.000758619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001322426 RMS 0.000235687 Search for a saddle point. Step number 68 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 66 67 68 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 Eigenvalues --- -0.01229 0.00795 0.01177 0.01414 0.01447 Eigenvalues --- 0.01723 0.02015 0.02244 0.02457 0.02560 Eigenvalues --- 0.02798 0.02968 0.03470 0.03681 0.04180 Eigenvalues --- 0.04861 0.05436 0.06603 0.07236 0.07563 Eigenvalues --- 0.07897 0.08900 0.09064 0.10836 0.11728 Eigenvalues --- 0.12083 0.20177 0.26083 0.29239 0.32498 Eigenvalues --- 0.35051 0.37641 0.39034 0.39385 0.40002 Eigenvalues --- 0.40294 0.40365 0.40488 0.49816 0.54106 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 R9 R8 R10 D1 1 0.25741 -0.25608 -0.25591 -0.25100 0.24058 D51 D13 D39 D5 D47 1 -0.22550 -0.20476 0.19008 0.18589 -0.15807 RFO step: Lambda0=9.773454325D-07 Lambda=-2.00971033D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176086 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03677 -0.00002 0.00000 -0.00007 -0.00007 2.03670 R2 2.64252 0.00033 0.00000 -0.00034 -0.00034 2.64218 R3 2.64089 -0.00033 0.00000 0.00053 0.00053 2.64142 R4 7.10352 0.00000 0.00000 -0.00011 -0.00011 7.10341 R5 2.01636 0.00032 0.00000 0.00041 0.00041 2.01677 R6 2.03724 0.00001 0.00000 0.00005 0.00005 2.03729 R7 4.15740 0.00073 0.00000 0.00000 0.00000 4.15740 R8 4.21627 0.00020 0.00000 -0.00342 -0.00342 4.21285 R9 4.21898 0.00032 0.00000 -0.00047 -0.00047 4.21851 R10 4.61284 0.00008 0.00000 -0.00416 -0.00416 4.60868 R11 2.01667 -0.00012 0.00000 -0.00025 -0.00025 2.01642 R12 2.03643 -0.00027 0.00000 0.00066 0.00066 2.03709 R13 4.15739 0.00132 0.00000 0.00000 0.00000 4.15739 R14 5.47180 0.00070 0.00000 0.00454 0.00453 5.47633 R15 5.47611 0.00080 0.00000 0.00564 0.00564 5.48174 R16 2.03740 0.00003 0.00000 0.00000 0.00000 2.03740 R17 2.01683 0.00008 0.00000 -0.00019 -0.00019 2.01664 R18 2.64151 0.00059 0.00000 0.00075 0.00075 2.64225 R19 2.03693 -0.00006 0.00000 -0.00016 -0.00016 2.03677 R20 2.64215 -0.00069 0.00000 0.00000 0.00000 2.64215 R21 2.03724 -0.00057 0.00000 -0.00008 -0.00007 2.03717 R22 2.01691 -0.00025 0.00000 -0.00071 -0.00071 2.01620 A1 2.05976 0.00011 0.00000 0.00120 0.00119 2.06095 A2 2.06459 -0.00022 0.00000 -0.00213 -0.00213 2.06246 A3 2.53711 -0.00002 0.00000 0.00196 0.00196 2.53907 A4 2.15881 0.00011 0.00000 0.00097 0.00097 2.15978 A5 1.52484 -0.00010 0.00000 -0.00044 -0.00044 1.52439 A6 2.08565 -0.00006 0.00000 -0.00055 -0.00055 2.08511 A7 2.06050 -0.00002 0.00000 -0.00043 -0.00044 2.06006 A8 1.76646 0.00005 0.00000 -0.00006 -0.00006 1.76640 A9 1.41239 0.00011 0.00000 0.00002 0.00002 1.41241 A10 1.97283 0.00010 0.00000 -0.00083 -0.00083 1.97200 A11 1.82086 -0.00023 0.00000 -0.00012 -0.00012 1.82074 A12 2.10098 0.00009 0.00000 0.00305 0.00305 2.10403 A13 2.02014 0.00006 0.00000 0.00307 0.00306 2.02320 A14 1.74362 0.00024 0.00000 0.00057 0.00057 1.74419 A15 2.08589 0.00006 0.00000 0.00042 0.00041 2.08631 A16 2.06100 0.00026 0.00000 -0.00010 -0.00010 2.06090 A17 1.76723 -0.00009 0.00000 -0.00130 -0.00130 1.76593 A18 1.97318 -0.00012 0.00000 -0.00070 -0.00069 1.97249 A19 1.35484 -0.00012 0.00000 -0.00215 -0.00215 1.35269 A20 1.35470 -0.00006 0.00000 -0.00110 -0.00111 1.35359 A21 1.79301 -0.00011 0.00000 0.00421 0.00421 1.79722 A22 2.10702 0.00001 0.00000 -0.00032 -0.00032 2.10670 A23 1.76698 -0.00018 0.00000 -0.00156 -0.00156 1.76542 A24 2.02617 0.00005 0.00000 0.00044 0.00044 2.02661 A25 1.81914 -0.00021 0.00000 -0.00158 -0.00158 1.81756 A26 1.97210 -0.00004 0.00000 -0.00066 -0.00066 1.97144 A27 2.05808 0.00020 0.00000 0.00213 0.00213 2.06022 A28 2.08569 0.00005 0.00000 0.00045 0.00045 2.08613 A29 2.41742 0.00007 0.00000 -0.00132 -0.00132 2.41610 A30 1.29129 0.00004 0.00000 0.00057 0.00057 1.29187 A31 2.06080 -0.00005 0.00000 -0.00027 -0.00027 2.06052 A32 2.16007 0.00017 0.00000 0.00127 0.00127 2.16134 A33 2.06232 -0.00012 0.00000 -0.00099 -0.00100 2.06132 A34 1.76497 0.00008 0.00000 -0.00035 -0.00035 1.76462 A35 1.35619 -0.00011 0.00000 -0.00172 -0.00172 1.35447 A36 2.05393 0.00000 0.00000 -0.00146 -0.00147 2.05247 A37 1.79042 -0.00008 0.00000 0.00382 0.00383 1.79425 A38 1.35787 -0.00005 0.00000 -0.00106 -0.00106 1.35681 A39 2.05809 0.00013 0.00000 0.00083 0.00082 2.05891 A40 2.08848 0.00005 0.00000 -0.00021 -0.00021 2.08827 A41 1.97770 -0.00013 0.00000 -0.00187 -0.00186 1.97584 A42 0.44962 0.00025 0.00000 -0.00190 -0.00189 0.44773 D1 2.18531 0.00014 0.00000 0.00568 0.00569 2.19100 D2 -0.33132 0.00007 0.00000 0.00905 0.00905 -0.32227 D3 -2.66337 -0.00009 0.00000 0.00524 0.00524 -2.65813 D4 -2.32821 -0.00006 0.00000 0.00559 0.00559 -2.32262 D5 -0.94714 0.00006 0.00000 0.00006 0.00006 -0.94708 D6 2.81940 -0.00001 0.00000 0.00343 0.00343 2.82283 D7 0.48735 -0.00016 0.00000 -0.00038 -0.00038 0.48698 D8 0.82251 -0.00014 0.00000 -0.00003 -0.00003 0.82248 D9 -0.52522 0.00018 0.00000 0.00193 0.00193 -0.52329 D10 -3.04186 0.00010 0.00000 0.00529 0.00529 -3.03657 D11 0.90928 -0.00005 0.00000 0.00149 0.00149 0.91076 D12 1.24444 -0.00003 0.00000 0.00183 0.00183 1.24627 D13 2.20353 0.00010 0.00000 -0.00152 -0.00152 2.20202 D14 -0.31510 -0.00021 0.00000 -0.00063 -0.00063 -0.31573 D15 -2.64771 -0.00008 0.00000 -0.00466 -0.00466 -2.65237 D16 -0.94722 0.00018 0.00000 0.00413 0.00413 -0.94309 D17 2.81733 -0.00013 0.00000 0.00502 0.00502 2.82235 D18 0.48473 0.00000 0.00000 0.00099 0.00099 0.48571 D19 -2.73630 -0.00017 0.00000 -0.01183 -0.01184 -2.74813 D20 -0.30103 -0.00016 0.00000 -0.00673 -0.00674 -0.30776 D21 1.26947 -0.00017 0.00000 -0.00063 -0.00063 1.26884 D22 -2.46775 -0.00014 0.00000 -0.00371 -0.00371 -2.47146 D23 -0.25875 -0.00017 0.00000 -0.00046 -0.00047 -0.25922 D24 2.68125 -0.00003 0.00000 -0.00109 -0.00109 2.68016 D25 -1.29228 0.00009 0.00000 0.00014 0.00014 -1.29214 D26 0.37355 -0.00012 0.00000 -0.00286 -0.00286 0.37069 D27 2.68321 -0.00001 0.00000 -0.00163 -0.00163 2.68158 D28 2.56368 0.00012 0.00000 0.00123 0.00123 2.56490 D29 -1.71896 0.00000 0.00000 0.00008 0.00008 -1.71888 D30 -1.29512 -0.00006 0.00000 0.00014 0.00014 -1.29498 D31 0.76874 -0.00003 0.00000 -0.00021 -0.00021 0.76853 D32 0.76561 0.00000 0.00000 0.00052 0.00052 0.76614 D33 2.82947 0.00003 0.00000 0.00017 0.00017 2.82964 D34 -2.66243 -0.00012 0.00000 0.00113 0.00113 -2.66130 D35 0.48130 -0.00008 0.00000 0.00085 0.00085 0.48215 D36 -0.32347 -0.00012 0.00000 0.00092 0.00092 -0.32255 D37 2.82026 -0.00008 0.00000 0.00064 0.00064 2.82090 D38 2.18765 0.00024 0.00000 0.00393 0.00393 2.19159 D39 -0.95180 0.00028 0.00000 0.00365 0.00365 -0.94815 D40 1.24440 -0.00012 0.00000 0.00061 0.00061 1.24501 D41 1.40675 -0.00009 0.00000 0.00051 0.00051 1.40726 D42 -2.71556 -0.00008 0.00000 0.00562 0.00561 -2.70995 D43 -0.18819 -0.00005 0.00000 0.00282 0.00282 -0.18537 D44 0.49019 -0.00009 0.00000 -0.00049 -0.00049 0.48970 D45 0.65254 -0.00005 0.00000 -0.00059 -0.00059 0.65195 D46 2.81342 -0.00004 0.00000 0.00452 0.00451 2.81793 D47 -0.94240 -0.00001 0.00000 0.00172 0.00172 -0.94068 D48 -2.64926 -0.00005 0.00000 -0.00077 -0.00077 -2.65004 D49 -2.48691 -0.00001 0.00000 -0.00088 -0.00088 -2.48779 D50 -0.32603 0.00000 0.00000 0.00424 0.00423 -0.32180 D51 2.20134 0.00003 0.00000 0.00144 0.00143 2.20277 D52 -0.25400 -0.00009 0.00000 -0.00629 -0.00630 -0.26030 D53 -2.54161 -0.00011 0.00000 -0.00836 -0.00837 -2.54998 D54 1.17677 -0.00019 0.00000 -0.00623 -0.00623 1.17053 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.008055 0.001800 NO RMS Displacement 0.001762 0.001200 NO Predicted change in Energy=-9.567618D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091373 -0.387652 -0.197911 2 1 0 0.040186 -1.289748 0.389624 3 6 0 1.248635 -0.154981 -0.947258 4 1 0 1.167048 0.031884 -1.994830 5 6 0 -1.003707 0.480592 -0.170697 6 1 0 -0.854710 1.507584 0.077624 7 1 0 -1.948154 0.095372 0.178114 8 1 0 2.140303 -0.701383 -0.685250 9 1 0 2.194961 2.581237 -1.152907 10 6 0 1.268471 2.043303 -1.031894 11 1 0 1.026777 1.855376 -0.009593 12 6 0 0.241758 2.287880 -1.948990 13 1 0 0.289870 3.191251 -2.534893 14 6 0 -0.844331 1.430337 -2.148721 15 1 0 -1.720753 1.828999 -2.633573 16 1 0 -0.670455 0.402010 -2.373759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077773 0.000000 3 C 1.398182 2.129624 0.000000 4 H 2.135886 2.949941 1.067231 0.000000 5 C 1.397779 2.130205 2.465774 2.870710 0.000000 6 H 2.136097 2.953515 2.870290 3.249656 1.067041 7 H 2.129408 2.432445 3.398323 3.798711 1.077982 8 H 2.129329 2.431464 1.078089 1.788828 3.398033 9 H 3.761835 4.691160 2.902535 2.874829 3.950813 10 C 2.826770 3.826045 2.200001 2.232339 2.889034 11 H 2.437543 3.320322 2.229343 2.699253 2.457407 12 C 3.201150 4.278921 2.825745 2.438807 2.824854 13 H 4.278952 5.356724 3.825844 3.323058 3.822360 14 C 2.826001 3.824189 2.887429 2.454587 2.199998 15 H 3.758962 4.686919 3.949317 3.460783 2.897950 16 H 2.436854 3.317128 2.455209 1.912328 2.229509 6 7 8 9 10 6 H 0.000000 7 H 1.788872 0.000000 8 H 3.798896 4.253904 0.000000 9 H 3.459397 5.011641 3.316215 0.000000 10 C 2.454775 3.950346 2.900612 1.078147 0.000000 11 H 1.915348 3.461656 2.869402 1.788490 1.067161 12 C 2.432749 3.758641 3.759947 2.129509 1.398221 13 H 3.312105 4.685470 4.690190 2.431332 2.129425 14 C 2.227708 2.900813 3.948926 3.399045 2.467177 15 H 2.864250 3.311006 5.010644 4.253358 3.398053 16 H 2.695463 2.870296 3.459610 3.801331 2.872956 11 12 13 14 15 11 H 0.000000 12 C 2.136487 0.000000 13 H 2.950379 1.077811 0.000000 14 C 2.873599 1.398164 2.129873 0.000000 15 H 3.799328 2.128539 2.430653 1.078022 0.000000 16 H 3.253021 2.137538 2.954328 1.066926 1.790790 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 -1.600885 0.000196 -0.001444 2 1 0 -2.678656 -0.000176 0.000414 3 6 0 -0.942075 1.094294 0.567619 4 1 0 -0.217095 0.930343 1.333456 5 6 0 -0.941608 -1.094130 -0.568535 6 1 0 -0.211676 -0.931816 -1.329738 7 1 0 -1.498966 -2.006434 -0.706729 8 1 0 -1.499976 2.006612 0.704357 9 1 0 1.502688 2.006870 -0.703227 10 6 0 0.943015 1.095553 -0.566594 11 1 0 0.215683 0.935247 -1.330873 12 6 0 1.600265 -0.000788 0.000046 13 1 0 2.678065 -0.003362 -0.004064 14 6 0 0.941159 -1.094468 0.569525 15 1 0 1.498069 -2.008144 0.700586 16 1 0 0.212642 -0.933075 1.332117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9599968 3.3156492 2.4647129 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 228.7576463438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.499989148 A.U. after 11 cycles Convg = 0.2819D-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 -0.000599558 0.000169396 -0.000124107 2 1 -0.000066102 0.000037047 0.000063201 3 6 0.000204276 -0.001861632 -0.000082091 4 1 0.000052040 0.000181455 0.000001861 5 6 0.000354819 -0.001512050 0.002855817 6 1 -0.000071546 -0.000030827 -0.000124530 7 1 0.000001437 -0.000126195 0.000097482 8 1 -0.000024720 -0.000017450 0.000026208 9 1 -0.000041465 0.000003596 -0.000086541 10 6 0.000024424 0.001669608 0.000128458 11 1 -0.000076916 -0.000067416 0.000016631 12 6 -0.000553117 -0.000450702 -0.000446308 13 1 -0.000052608 -0.000014135 -0.000039523 14 6 0.000838436 0.002299836 -0.001984646 15 1 0.000109172 -0.000235610 -0.000362158 16 1 -0.000098573 -0.000044922 0.000060246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855817 RMS 0.000767328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001441064 RMS 0.000242883 Search for a saddle point. Step number 69 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 66 67 68 69 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 Eigenvalues --- -0.01034 0.00636 0.01175 0.01336 0.01448 Eigenvalues --- 0.01797 0.01979 0.02113 0.02358 0.02565 Eigenvalues --- 0.02779 0.02968 0.03463 0.03671 0.04094 Eigenvalues --- 0.04846 0.05420 0.06584 0.07250 0.07570 Eigenvalues --- 0.07900 0.08950 0.09063 0.10856 0.11764 Eigenvalues --- 0.12072 0.20132 0.26040 0.29238 0.32365 Eigenvalues --- 0.34953 0.37356 0.39034 0.39325 0.39987 Eigenvalues --- 0.40277 0.40365 0.40488 0.49844 0.54100 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R10 R8 D38 D51 1 0.29648 0.26113 0.25151 -0.24049 0.23508 D1 D5 D39 D47 D13 1 -0.21624 -0.20866 -0.18527 0.17979 0.17767 RFO step: Lambda0=1.714083772D-06 Lambda=-1.37304712D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202444 RMS(Int)= 0.00000830 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000513 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03670 0.00001 0.00000 0.00002 0.00002 2.03672 R2 2.64218 0.00029 0.00000 -0.00071 -0.00071 2.64147 R3 2.64142 -0.00049 0.00000 -0.00045 -0.00045 2.64097 R4 7.10341 -0.00002 0.00000 0.00090 0.00090 7.10431 R5 2.01677 0.00020 0.00000 -0.00006 -0.00006 2.01672 R6 2.03729 -0.00001 0.00000 0.00005 0.00005 2.03734 R7 4.15740 0.00085 0.00000 0.00000 0.00000 4.15740 R8 4.21285 0.00027 0.00000 -0.00411 -0.00411 4.20874 R9 4.21851 0.00026 0.00000 -0.00708 -0.00708 4.21143 R10 4.60868 0.00018 0.00000 -0.00534 -0.00534 4.60334 R11 2.01642 -0.00007 0.00000 -0.00011 -0.00011 2.01631 R12 2.03709 -0.00048 0.00000 0.00029 0.00029 2.03738 R13 4.15739 0.00144 0.00000 0.00000 0.00000 4.15740 R14 5.47633 0.00076 0.00000 0.00663 0.00663 5.48296 R15 5.48174 0.00074 0.00000 0.00451 0.00450 5.48625 R16 2.03740 -0.00002 0.00000 -0.00008 -0.00008 2.03733 R17 2.01664 0.00013 0.00000 -0.00019 -0.00019 2.01645 R18 2.64225 0.00008 0.00000 0.00023 0.00022 2.64248 R19 2.03677 0.00001 0.00000 -0.00007 -0.00007 2.03670 R20 2.64215 -0.00075 0.00000 -0.00144 -0.00143 2.64072 R21 2.03717 -0.00055 0.00000 0.00094 0.00095 2.03812 R22 2.01620 0.00001 0.00000 0.00017 0.00017 2.01637 A1 2.06095 0.00008 0.00000 0.00000 0.00000 2.06094 A2 2.06246 -0.00011 0.00000 -0.00115 -0.00115 2.06131 A3 2.53907 0.00005 0.00000 0.00275 0.00276 2.54183 A4 2.15978 0.00003 0.00000 0.00116 0.00116 2.16094 A5 1.52439 -0.00020 0.00000 -0.00101 -0.00101 1.52338 A6 2.08511 0.00008 0.00000 0.00260 0.00259 2.08770 A7 2.06006 -0.00005 0.00000 -0.00074 -0.00074 2.05932 A8 1.76640 0.00003 0.00000 -0.00127 -0.00126 1.76514 A9 1.41241 0.00008 0.00000 -0.00160 -0.00160 1.41081 A10 1.97200 0.00006 0.00000 -0.00004 -0.00004 1.97196 A11 1.82074 -0.00028 0.00000 -0.00314 -0.00314 1.81761 A12 2.10403 0.00009 0.00000 0.00238 0.00238 2.10641 A13 2.02320 0.00006 0.00000 0.00215 0.00214 2.02535 A14 1.74419 0.00025 0.00000 0.00313 0.00312 1.74731 A15 2.08631 0.00010 0.00000 0.00156 0.00156 2.08787 A16 2.06090 0.00020 0.00000 -0.00192 -0.00192 2.05899 A17 1.76593 -0.00007 0.00000 -0.00109 -0.00109 1.76484 A18 1.97249 -0.00009 0.00000 0.00017 0.00017 1.97266 A19 1.35269 -0.00010 0.00000 -0.00108 -0.00108 1.35162 A20 1.35359 -0.00004 0.00000 -0.00011 -0.00011 1.35348 A21 1.79722 -0.00013 0.00000 0.00392 0.00392 1.80114 A22 2.10670 0.00010 0.00000 0.00209 0.00209 2.10879 A23 1.76542 -0.00005 0.00000 0.00011 0.00011 1.76553 A24 2.02661 0.00006 0.00000 0.00093 0.00093 2.02754 A25 1.81756 -0.00025 0.00000 -0.00139 -0.00139 1.81617 A26 1.97144 0.00006 0.00000 0.00095 0.00095 1.97239 A27 2.06022 -0.00006 0.00000 -0.00155 -0.00155 2.05867 A28 2.08613 0.00015 0.00000 0.00071 0.00071 2.08684 A29 2.41610 0.00010 0.00000 -0.00226 -0.00225 2.41385 A30 1.29187 -0.00005 0.00000 0.00079 0.00079 1.29266 A31 2.06052 -0.00004 0.00000 0.00124 0.00123 2.06175 A32 2.16134 0.00005 0.00000 -0.00124 -0.00123 2.16011 A33 2.06132 -0.00001 0.00000 0.00000 0.00000 2.06132 A34 1.76462 0.00012 0.00000 0.00069 0.00068 1.76530 A35 1.35447 -0.00011 0.00000 -0.00182 -0.00181 1.35266 A36 2.05247 0.00001 0.00000 0.00004 0.00003 2.05250 A37 1.79425 -0.00010 0.00000 0.00487 0.00487 1.79912 A38 1.35681 -0.00006 0.00000 -0.00209 -0.00209 1.35473 A39 2.05891 0.00010 0.00000 0.00003 0.00001 2.05892 A40 2.08827 0.00008 0.00000 0.00056 0.00057 2.08883 A41 1.97584 -0.00011 0.00000 -0.00295 -0.00293 1.97291 A42 0.44773 0.00032 0.00000 -0.00222 -0.00221 0.44552 D1 2.19100 0.00012 0.00000 0.00940 0.00940 2.20040 D2 -0.32227 -0.00007 0.00000 0.00635 0.00635 -0.31592 D3 -2.65813 -0.00018 0.00000 0.00482 0.00482 -2.65331 D4 -2.32262 -0.00017 0.00000 0.00479 0.00479 -2.31784 D5 -0.94708 0.00010 0.00000 0.00516 0.00516 -0.94192 D6 2.82283 -0.00008 0.00000 0.00211 0.00211 2.82494 D7 0.48698 -0.00020 0.00000 0.00058 0.00059 0.48756 D8 0.82248 -0.00019 0.00000 0.00055 0.00055 0.82303 D9 -0.52329 0.00019 0.00000 0.00632 0.00632 -0.51697 D10 -3.03657 0.00000 0.00000 0.00328 0.00327 -3.03329 D11 0.91076 -0.00011 0.00000 0.00175 0.00174 0.91251 D12 1.24627 -0.00010 0.00000 0.00171 0.00171 1.24798 D13 2.20202 0.00005 0.00000 -0.00335 -0.00335 2.19867 D14 -0.31573 -0.00028 0.00000 -0.00308 -0.00308 -0.31881 D15 -2.65237 -0.00010 0.00000 -0.00501 -0.00500 -2.65737 D16 -0.94309 0.00006 0.00000 0.00089 0.00089 -0.94220 D17 2.82235 -0.00026 0.00000 0.00117 0.00116 2.82351 D18 0.48571 -0.00008 0.00000 -0.00076 -0.00076 0.48495 D19 -2.74813 -0.00002 0.00000 -0.01267 -0.01268 -2.76081 D20 -0.30776 -0.00018 0.00000 -0.01034 -0.01035 -0.31811 D21 1.26884 -0.00016 0.00000 -0.00517 -0.00518 1.26366 D22 -2.47146 -0.00002 0.00000 -0.00257 -0.00257 -2.47404 D23 -0.25922 -0.00011 0.00000 -0.00215 -0.00216 -0.26137 D24 2.68016 0.00002 0.00000 -0.00085 -0.00085 2.67931 D25 -1.29214 -0.00004 0.00000 -0.00125 -0.00125 -1.29339 D26 0.37069 -0.00002 0.00000 -0.00049 -0.00049 0.37020 D27 2.68158 -0.00007 0.00000 -0.00088 -0.00089 2.68069 D28 2.56490 0.00010 0.00000 0.00366 0.00366 2.56856 D29 -1.71888 0.00004 0.00000 0.00409 0.00409 -1.71479 D30 -1.29498 -0.00015 0.00000 -0.00042 -0.00042 -1.29540 D31 0.76853 -0.00010 0.00000 -0.00013 -0.00013 0.76840 D32 0.76614 -0.00005 0.00000 0.00123 0.00123 0.76736 D33 2.82964 0.00000 0.00000 0.00152 0.00152 2.83117 D34 -2.66130 -0.00013 0.00000 0.00234 0.00234 -2.65896 D35 0.48215 -0.00010 0.00000 0.00083 0.00082 0.48298 D36 -0.32255 -0.00009 0.00000 0.00410 0.00410 -0.31845 D37 2.82090 -0.00006 0.00000 0.00259 0.00259 2.82349 D38 2.19159 0.00018 0.00000 0.00460 0.00460 2.19619 D39 -0.94815 0.00021 0.00000 0.00309 0.00309 -0.94506 D40 1.24501 -0.00014 0.00000 0.00070 0.00070 1.24571 D41 1.40726 -0.00011 0.00000 0.00004 0.00003 1.40729 D42 -2.70995 -0.00015 0.00000 0.00743 0.00742 -2.70253 D43 -0.18537 -0.00008 0.00000 0.00236 0.00236 -0.18301 D44 0.48970 -0.00007 0.00000 0.00001 0.00001 0.48971 D45 0.65195 -0.00005 0.00000 -0.00066 -0.00066 0.65129 D46 2.81793 -0.00009 0.00000 0.00674 0.00673 2.82466 D47 -0.94068 -0.00002 0.00000 0.00167 0.00167 -0.93901 D48 -2.65004 -0.00005 0.00000 -0.00150 -0.00150 -2.65154 D49 -2.48779 -0.00002 0.00000 -0.00217 -0.00217 -2.48996 D50 -0.32180 -0.00006 0.00000 0.00523 0.00522 -0.31659 D51 2.20277 0.00001 0.00000 0.00016 0.00016 2.20293 D52 -0.26030 -0.00004 0.00000 -0.00684 -0.00685 -0.26714 D53 -2.54998 -0.00004 0.00000 -0.01132 -0.01133 -2.56130 D54 1.17053 -0.00016 0.00000 -0.00769 -0.00770 1.16283 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.009291 0.001800 NO RMS Displacement 0.002026 0.001200 NO Predicted change in Energy=-6.019849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091197 -0.387122 -0.198801 2 1 0 0.041227 -1.287114 0.392080 3 6 0 1.247880 -0.155679 -0.948722 4 1 0 1.168180 0.035983 -1.995542 5 6 0 -1.003683 0.480942 -0.170058 6 1 0 -0.855934 1.508271 0.077364 7 1 0 -1.946705 0.094002 0.181171 8 1 0 2.138331 -0.704654 -0.687841 9 1 0 2.193320 2.582571 -1.151619 10 6 0 1.267930 2.042681 -1.031260 11 1 0 1.026335 1.851628 -0.009619 12 6 0 0.241621 2.288384 -1.948687 13 1 0 0.290172 3.190908 -2.535792 14 6 0 -0.843787 1.431081 -2.147851 15 1 0 -1.718416 1.827960 -2.638490 16 1 0 -0.670393 0.402219 -2.371247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077786 0.000000 3 C 1.397807 2.129297 0.000000 4 H 2.137098 2.953192 1.067201 0.000000 5 C 1.397542 2.129286 2.465996 2.871823 0.000000 6 H 2.136783 2.952647 2.871866 3.249863 1.066983 7 H 2.128122 2.429782 3.397701 3.800520 1.078135 8 H 2.128554 2.429677 1.078116 1.788803 3.397938 9 H 3.761098 4.689240 2.903969 2.871973 3.949826 10 C 2.825178 3.823380 2.200000 2.228593 2.888065 11 H 2.433573 3.314137 2.227168 2.694546 2.454688 12 C 3.200478 4.278263 2.825938 2.435984 2.825093 13 H 4.278250 5.356033 3.825656 3.319085 3.822914 14 C 2.824687 3.824014 2.886310 2.453061 2.199999 15 H 3.759438 4.688751 3.948297 3.457890 2.901458 16 H 2.433640 3.316056 2.452468 1.911971 2.227670 6 7 8 9 10 6 H 0.000000 7 H 1.789054 0.000000 8 H 3.801078 4.252123 0.000000 9 H 3.458679 5.010899 3.320234 0.000000 10 C 2.454677 3.949837 2.902306 1.078107 0.000000 11 H 1.915305 3.458991 2.868989 1.788937 1.067062 12 C 2.432712 3.760369 3.761052 2.128612 1.398339 13 H 3.312614 4.687892 4.691057 2.430634 2.130271 14 C 2.226587 2.903197 3.947913 3.397415 2.465802 15 H 2.867393 3.318013 5.009357 4.252282 3.398169 16 H 2.693228 2.870332 3.456581 3.800300 2.871198 11 12 13 14 15 11 H 0.000000 12 C 2.136941 0.000000 13 H 2.952484 1.077776 0.000000 14 C 2.871629 1.397407 2.129168 0.000000 15 H 3.800682 2.128278 2.429527 1.078525 0.000000 16 H 3.249148 2.137276 2.954073 1.067018 1.789556 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 -1.600027 0.000076 -0.000803 2 1 0 -2.677810 0.001177 -0.002721 3 6 0 -0.941897 1.094010 0.568441 4 1 0 -0.213164 0.932579 1.331203 5 6 0 -0.941786 -1.094393 -0.568234 6 1 0 -0.211204 -0.934014 -1.329143 7 1 0 -1.501858 -2.005185 -0.706631 8 1 0 -1.501369 2.005158 0.706769 9 1 0 1.502918 2.004856 -0.706814 10 6 0 0.942023 1.094713 -0.567713 11 1 0 0.212375 0.933866 -1.329529 12 6 0 1.600451 -0.000808 -0.000565 13 1 0 2.678221 -0.003046 -0.003272 14 6 0 0.941306 -1.093302 0.569288 15 1 0 1.499976 -2.005526 0.706948 16 1 0 0.211489 -0.931638 1.330707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9628409 3.3159011 2.4660708 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 228.8002971405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.499993584 A.U. after 11 cycles Convg = 0.3205D-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 -0.000001811 0.000056901 -0.000038735 2 1 -0.000073028 -0.000059392 -0.000106490 3 6 0.000133907 -0.002436865 -0.000058756 4 1 -0.000075188 -0.000035210 0.000084825 5 6 -0.000148177 -0.001337325 0.002812459 6 1 -0.000012024 -0.000031973 -0.000039482 7 1 -0.000015373 0.000055344 -0.000000982 8 1 0.000019329 0.000090439 0.000036629 9 1 0.000085695 -0.000103559 0.000022957 10 6 -0.000178243 0.002720351 -0.000124680 11 1 -0.000005047 0.000075611 -0.000024236 12 6 0.000134546 -0.000471782 0.000099753 13 1 0.000053863 -0.000022194 0.000023465 14 6 -0.000189052 0.001626158 -0.002807381 15 1 0.000239462 -0.000196699 0.000100760 16 1 0.000031142 0.000070195 0.000019894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002812459 RMS 0.000843308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001492114 RMS 0.000257879 Search for a saddle point. Step number 70 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 66 67 68 69 70 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 Eigenvalues --- -0.01267 0.00634 0.01061 0.01307 0.01444 Eigenvalues --- 0.01806 0.01935 0.02119 0.02347 0.02607 Eigenvalues --- 0.02794 0.03070 0.03463 0.03727 0.04057 Eigenvalues --- 0.04849 0.05461 0.06574 0.07257 0.07575 Eigenvalues --- 0.07899 0.08969 0.09072 0.10870 0.11813 Eigenvalues --- 0.12059 0.20132 0.26026 0.29244 0.32389 Eigenvalues --- 0.34967 0.37278 0.39033 0.39312 0.39983 Eigenvalues --- 0.40274 0.40365 0.40488 0.49849 0.54064 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R10 D38 R8 D51 1 0.27236 0.26427 -0.24924 0.24900 0.23677 D1 D39 D5 D13 D47 1 -0.20802 -0.19279 -0.18876 0.18780 0.18032 RFO step: Lambda0=7.794053294D-08 Lambda=-3.40625276D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082857 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03672 -0.00001 0.00000 -0.00003 -0.00003 2.03669 R2 2.64147 0.00018 0.00000 -0.00005 -0.00005 2.64143 R3 2.64097 0.00000 0.00000 0.00058 0.00058 2.64155 R4 7.10431 0.00004 0.00000 -0.00010 -0.00010 7.10421 R5 2.01672 0.00009 0.00000 -0.00041 -0.00041 2.01630 R6 2.03734 -0.00002 0.00000 -0.00008 -0.00008 2.03727 R7 4.15740 0.00122 0.00000 0.00000 0.00000 4.15740 R8 4.20874 0.00050 0.00000 0.00110 0.00110 4.20984 R9 4.21143 0.00048 0.00000 -0.00059 -0.00059 4.21084 R10 4.60334 0.00017 0.00000 -0.00371 -0.00371 4.59964 R11 2.01631 -0.00004 0.00000 -0.00006 -0.00006 2.01624 R12 2.03738 -0.00048 0.00000 -0.00010 -0.00010 2.03728 R13 4.15740 0.00149 0.00000 0.00000 0.00000 4.15739 R14 5.48296 0.00061 0.00000 0.00059 0.00059 5.48355 R15 5.48625 0.00064 0.00000 -0.00014 -0.00014 5.48611 R16 2.03733 0.00002 0.00000 -0.00001 -0.00001 2.03731 R17 2.01645 0.00004 0.00000 -0.00009 -0.00009 2.01637 R18 2.64248 -0.00021 0.00000 -0.00049 -0.00049 2.64199 R19 2.03670 -0.00003 0.00000 -0.00003 -0.00003 2.03667 R20 2.64072 0.00000 0.00000 0.00061 0.00062 2.64133 R21 2.03812 -0.00080 0.00000 -0.00107 -0.00107 2.03705 R22 2.01637 -0.00007 0.00000 -0.00018 -0.00018 2.01619 A1 2.06094 0.00005 0.00000 0.00050 0.00050 2.06145 A2 2.06131 -0.00013 0.00000 -0.00051 -0.00051 2.06079 A3 2.54183 0.00003 0.00000 -0.00087 -0.00087 2.54096 A4 2.16094 0.00008 0.00000 0.00001 0.00001 2.16095 A5 1.52338 -0.00015 0.00000 0.00006 0.00006 1.52344 A6 2.08770 0.00006 0.00000 -0.00075 -0.00075 2.08695 A7 2.05932 -0.00004 0.00000 0.00041 0.00041 2.05973 A8 1.76514 0.00012 0.00000 0.00019 0.00019 1.76533 A9 1.41081 0.00024 0.00000 0.00035 0.00035 1.41116 A10 1.97196 0.00008 0.00000 0.00021 0.00021 1.97217 A11 1.81761 -0.00037 0.00000 -0.00040 -0.00041 1.81720 A12 2.10641 0.00003 0.00000 -0.00006 -0.00006 2.10635 A13 2.02535 0.00000 0.00000 0.00015 0.00015 2.02550 A14 1.74731 0.00027 0.00000 0.00077 0.00077 1.74808 A15 2.08787 -0.00001 0.00000 -0.00033 -0.00033 2.08754 A16 2.05899 0.00038 0.00000 0.00060 0.00060 2.05959 A17 1.76484 -0.00015 0.00000 -0.00011 -0.00011 1.76473 A18 1.97266 -0.00014 0.00000 -0.00037 -0.00037 1.97229 A19 1.35162 -0.00001 0.00000 0.00008 0.00008 1.35170 A20 1.35348 0.00004 0.00000 0.00040 0.00040 1.35388 A21 1.80114 -0.00020 0.00000 0.00021 0.00021 1.80134 A22 2.10879 0.00003 0.00000 -0.00243 -0.00243 2.10636 A23 1.76553 -0.00013 0.00000 -0.00100 -0.00100 1.76453 A24 2.02754 0.00004 0.00000 -0.00199 -0.00199 2.02555 A25 1.81617 -0.00034 0.00000 0.00044 0.00044 1.81661 A26 1.97239 -0.00003 0.00000 -0.00002 -0.00003 1.97237 A27 2.05867 0.00011 0.00000 0.00140 0.00140 2.06006 A28 2.08684 0.00016 0.00000 0.00041 0.00041 2.08725 A29 2.41385 0.00010 0.00000 -0.00210 -0.00210 2.41175 A30 1.29266 -0.00001 0.00000 0.00120 0.00120 1.29386 A31 2.06175 -0.00021 0.00000 -0.00064 -0.00064 2.06111 A32 2.16011 0.00027 0.00000 0.00129 0.00129 2.16140 A33 2.06132 -0.00005 0.00000 -0.00065 -0.00065 2.06067 A34 1.76530 -0.00002 0.00000 -0.00047 -0.00047 1.76483 A35 1.35266 -0.00005 0.00000 -0.00086 -0.00086 1.35180 A36 2.05250 -0.00010 0.00000 -0.00043 -0.00043 2.05207 A37 1.79912 -0.00013 0.00000 0.00090 0.00090 1.80002 A38 1.35473 0.00003 0.00000 -0.00046 -0.00046 1.35427 A39 2.05892 0.00021 0.00000 0.00090 0.00089 2.05981 A40 2.08883 -0.00005 0.00000 -0.00126 -0.00126 2.08757 A41 1.97291 -0.00007 0.00000 0.00014 0.00015 1.97305 A42 0.44552 0.00027 0.00000 -0.00054 -0.00054 0.44497 D1 2.20040 0.00010 0.00000 -0.00039 -0.00039 2.20001 D2 -0.31592 -0.00008 0.00000 -0.00025 -0.00025 -0.31617 D3 -2.65331 -0.00020 0.00000 -0.00066 -0.00066 -2.65397 D4 -2.31784 -0.00020 0.00000 -0.00062 -0.00062 -2.31846 D5 -0.94192 0.00011 0.00000 -0.00054 -0.00054 -0.94246 D6 2.82494 -0.00008 0.00000 -0.00040 -0.00040 2.82454 D7 0.48756 -0.00020 0.00000 -0.00081 -0.00081 0.48675 D8 0.82303 -0.00020 0.00000 -0.00078 -0.00078 0.82225 D9 -0.51697 0.00019 0.00000 0.00036 0.00036 -0.51662 D10 -3.03329 0.00001 0.00000 0.00050 0.00050 -3.03280 D11 0.91251 -0.00011 0.00000 0.00008 0.00008 0.91259 D12 1.24798 -0.00011 0.00000 0.00012 0.00012 1.24810 D13 2.19867 0.00007 0.00000 0.00104 0.00104 2.19971 D14 -0.31881 -0.00027 0.00000 0.00133 0.00133 -0.31748 D15 -2.65737 -0.00002 0.00000 0.00103 0.00103 -2.65634 D16 -0.94220 0.00007 0.00000 0.00119 0.00119 -0.94101 D17 2.82351 -0.00028 0.00000 0.00148 0.00148 2.82499 D18 0.48495 -0.00002 0.00000 0.00118 0.00118 0.48613 D19 -2.76081 0.00010 0.00000 -0.00082 -0.00083 -2.76163 D20 -0.31811 -0.00008 0.00000 -0.00092 -0.00092 -0.31903 D21 1.26366 -0.00005 0.00000 0.00029 0.00029 1.26395 D22 -2.47404 0.00008 0.00000 0.00025 0.00025 -2.47379 D23 -0.26137 -0.00014 0.00000 0.00027 0.00027 -0.26110 D24 2.67931 0.00000 0.00000 0.00068 0.00068 2.67999 D25 -1.29339 0.00004 0.00000 -0.00030 -0.00030 -1.29369 D26 0.37020 -0.00009 0.00000 -0.00003 -0.00004 0.37016 D27 2.68069 -0.00004 0.00000 -0.00101 -0.00101 2.67968 D28 2.56856 0.00003 0.00000 -0.00003 -0.00003 2.56852 D29 -1.71479 -0.00004 0.00000 -0.00012 -0.00012 -1.71491 D30 -1.29540 -0.00002 0.00000 0.00090 0.00090 -1.29450 D31 0.76840 -0.00007 0.00000 -0.00041 -0.00041 0.76798 D32 0.76736 -0.00001 0.00000 0.00059 0.00059 0.76795 D33 2.83117 -0.00006 0.00000 -0.00073 -0.00073 2.83044 D34 -2.65896 -0.00016 0.00000 0.00240 0.00240 -2.65656 D35 0.48298 -0.00014 0.00000 0.00215 0.00215 0.48513 D36 -0.31845 -0.00015 0.00000 -0.00078 -0.00079 -0.31924 D37 2.82349 -0.00014 0.00000 -0.00103 -0.00103 2.82245 D38 2.19619 0.00025 0.00000 0.00223 0.00223 2.19842 D39 -0.94506 0.00027 0.00000 0.00198 0.00198 -0.94308 D40 1.24571 -0.00015 0.00000 -0.00054 -0.00054 1.24516 D41 1.40729 -0.00013 0.00000 -0.00065 -0.00065 1.40664 D42 -2.70253 -0.00021 0.00000 0.00117 0.00117 -2.70136 D43 -0.18301 -0.00008 0.00000 0.00086 0.00086 -0.18216 D44 0.48971 -0.00007 0.00000 -0.00222 -0.00222 0.48748 D45 0.65129 -0.00005 0.00000 -0.00233 -0.00233 0.64896 D46 2.82466 -0.00013 0.00000 -0.00051 -0.00051 2.82415 D47 -0.93901 0.00000 0.00000 -0.00082 -0.00082 -0.93984 D48 -2.65154 -0.00005 0.00000 -0.00247 -0.00247 -2.65401 D49 -2.48996 -0.00003 0.00000 -0.00257 -0.00257 -2.49253 D50 -0.31659 -0.00011 0.00000 -0.00076 -0.00076 -0.31734 D51 2.20293 0.00002 0.00000 -0.00107 -0.00107 2.20186 D52 -0.26714 -0.00005 0.00000 -0.00159 -0.00159 -0.26874 D53 -2.56130 0.00003 0.00000 -0.00252 -0.00252 -2.56382 D54 1.16283 -0.00009 0.00000 -0.00172 -0.00172 1.16112 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003426 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-1.662668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091368 -0.387327 -0.199431 2 1 0 0.040869 -1.287760 0.390702 3 6 0 1.248207 -0.154976 -0.948788 4 1 0 1.168023 0.037255 -1.995243 5 6 0 -1.003817 0.480819 -0.169975 6 1 0 -0.855701 1.508022 0.077605 7 1 0 -1.946792 0.094394 0.181788 8 1 0 2.138910 -0.703688 -0.688390 9 1 0 2.194033 2.581374 -1.151040 10 6 0 1.267541 2.043421 -1.030550 11 1 0 1.025927 1.852544 -0.008929 12 6 0 0.241754 2.287658 -1.948559 13 1 0 0.291460 3.189096 -2.537204 14 6 0 -0.844772 1.431235 -2.147702 15 1 0 -1.718626 1.827642 -2.638858 16 1 0 -0.671112 0.402353 -2.370340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077770 0.000000 3 C 1.397783 2.129577 0.000000 4 H 2.136445 2.952774 1.066982 0.000000 5 C 1.397846 2.129225 2.466251 2.871452 0.000000 6 H 2.136828 2.952671 2.871493 3.248894 1.066950 7 H 2.128728 2.429978 3.398294 3.800632 1.078084 8 H 2.128754 2.430505 1.078075 1.788710 3.398314 9 H 3.760311 4.688633 2.902258 2.870178 3.949818 10 C 2.825363 3.823800 2.200001 2.228282 2.888145 11 H 2.434484 3.315351 2.227751 2.694607 2.455082 12 C 3.199626 4.277396 2.824703 2.434023 2.824797 13 H 4.277384 5.355154 3.823774 3.316050 3.823124 14 C 2.824763 3.823714 2.886870 2.453113 2.199998 15 H 3.759384 4.688261 3.948317 3.457234 2.901770 16 H 2.432656 3.314626 2.452592 1.912174 2.226759 6 7 8 9 10 6 H 0.000000 7 H 1.788764 0.000000 8 H 3.800803 4.252894 0.000000 9 H 3.458689 5.010782 3.317938 0.000000 10 C 2.454143 3.949735 2.902234 1.078100 0.000000 11 H 1.914865 3.458977 2.869620 1.788877 1.067015 12 C 2.432608 3.760123 3.759705 2.129249 1.398081 13 H 3.313490 4.688269 4.688811 2.431165 2.129627 14 C 2.226659 2.903122 3.948398 3.398601 2.466711 15 H 2.868095 3.318471 5.009246 4.253307 3.398589 16 H 2.692399 2.869766 3.456661 3.800510 2.871674 11 12 13 14 15 11 H 0.000000 12 C 2.136918 0.000000 13 H 2.952624 1.077758 0.000000 14 C 2.872519 1.397733 2.129040 0.000000 15 H 3.801279 2.128666 2.429884 1.077958 0.000000 16 H 3.249500 2.136726 2.953019 1.066922 1.789089 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 -1.599868 0.000548 -0.000097 2 1 0 -2.677637 0.001236 -0.001192 3 6 0 -0.941111 1.094407 0.568505 4 1 0 -0.212158 0.932185 1.330582 5 6 0 -0.942133 -1.094115 -0.568492 6 1 0 -0.211692 -0.933257 -1.329388 7 1 0 -1.502208 -2.004693 -0.707879 8 1 0 -1.499944 2.005818 0.707362 9 1 0 1.501938 2.005673 -0.705939 10 6 0 0.942392 1.094479 -0.568343 11 1 0 0.212883 0.933945 -1.330291 12 6 0 1.599758 -0.000825 -0.000178 13 1 0 2.677516 -0.002195 -0.000924 14 6 0 0.941105 -1.094493 0.568788 15 1 0 1.499552 -2.006111 0.706932 16 1 0 0.210887 -0.932605 1.329642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9608900 3.3168960 2.4662747 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 228.8020617215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.499994835 A.U. after 10 cycles Convg = 0.6700D-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 -0.000234895 0.000188056 0.000133343 2 1 0.000002373 -0.000047991 -0.000061691 3 6 -0.000002669 -0.002561763 0.000020962 4 1 0.000002840 -0.000001203 -0.000051382 5 6 0.000059306 -0.001357897 0.002705469 6 1 0.000005919 -0.000000075 0.000004120 7 1 -0.000017210 -0.000031694 -0.000045050 8 1 0.000012451 0.000038955 0.000058452 9 1 -0.000040180 0.000024095 -0.000044172 10 6 -0.000146474 0.002392625 -0.000142807 11 1 -0.000032887 0.000021123 0.000017964 12 6 -0.000059382 -0.000069465 -0.000059248 13 1 0.000033330 0.000029965 0.000000874 14 6 0.000488673 0.001355464 -0.002428809 15 1 -0.000039329 0.000027244 -0.000059002 16 1 -0.000031866 -0.000007438 -0.000049024 ------------------------------------------------------------------- Cartesian Forces: Max 0.002705469 RMS 0.000785631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001415260 RMS 0.000250199 Search for a saddle point. Step number 71 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 66 67 68 69 70 71 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 Eigenvalues --- -0.01283 0.00354 0.00831 0.01260 0.01436 Eigenvalues --- 0.01793 0.01895 0.02128 0.02469 0.02560 Eigenvalues --- 0.02838 0.03024 0.03461 0.03688 0.04030 Eigenvalues --- 0.04873 0.05590 0.06541 0.07253 0.07689 Eigenvalues --- 0.07899 0.09055 0.09146 0.10957 0.11988 Eigenvalues --- 0.12242 0.20231 0.26133 0.29280 0.32477 Eigenvalues --- 0.35070 0.37281 0.39040 0.39309 0.39986 Eigenvalues --- 0.40274 0.40365 0.40491 0.49951 0.54116 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R8 D51 D38 R10 1 0.26448 0.25373 0.24728 -0.23862 0.22844 D1 D13 D47 D5 D16 1 -0.20363 0.19822 0.18719 -0.18670 0.18128 RFO step: Lambda0=1.195973981D-07 Lambda=-1.43840550D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086102 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03669 0.00001 0.00000 0.00002 0.00002 2.03671 R2 2.64143 0.00014 0.00000 -0.00015 -0.00014 2.64128 R3 2.64155 -0.00024 0.00000 -0.00065 -0.00065 2.64090 R4 7.10421 0.00009 0.00000 0.00174 0.00174 7.10594 R5 2.01630 0.00024 0.00000 0.00017 0.00018 2.01648 R6 2.03727 0.00000 0.00000 0.00003 0.00003 2.03729 R7 4.15740 0.00123 0.00000 0.00000 0.00000 4.15740 R8 4.20984 0.00043 0.00000 0.00106 0.00106 4.21090 R9 4.21084 0.00046 0.00000 -0.00218 -0.00218 4.20866 R10 4.59964 0.00027 0.00000 -0.00159 -0.00159 4.59804 R11 2.01624 0.00000 0.00000 0.00007 0.00007 2.01631 R12 2.03728 -0.00048 0.00000 0.00025 0.00025 2.03754 R13 4.15739 0.00142 0.00000 0.00000 0.00000 4.15739 R14 5.48355 0.00069 0.00000 0.00325 0.00325 5.48680 R15 5.48611 0.00064 0.00000 -0.00069 -0.00069 5.48542 R16 2.03731 -0.00002 0.00000 -0.00007 -0.00007 2.03724 R17 2.01637 0.00012 0.00000 0.00003 0.00003 2.01640 R18 2.64199 -0.00025 0.00000 -0.00055 -0.00055 2.64144 R19 2.03667 0.00003 0.00000 0.00007 0.00007 2.03674 R20 2.64133 -0.00017 0.00000 -0.00008 -0.00008 2.64125 R21 2.03705 -0.00052 0.00000 0.00094 0.00094 2.03799 R22 2.01619 0.00001 0.00000 0.00009 0.00009 2.01628 A1 2.06145 0.00003 0.00000 -0.00019 -0.00019 2.06126 A2 2.06079 -0.00008 0.00000 0.00018 0.00018 2.06098 A3 2.54096 0.00005 0.00000 -0.00076 -0.00076 2.54021 A4 2.16095 0.00005 0.00000 0.00001 0.00001 2.16095 A5 1.52344 -0.00016 0.00000 -0.00012 -0.00012 1.52332 A6 2.08695 0.00011 0.00000 0.00030 0.00030 2.08725 A7 2.05973 -0.00007 0.00000 -0.00013 -0.00013 2.05960 A8 1.76533 0.00009 0.00000 -0.00032 -0.00032 1.76500 A9 1.41116 0.00019 0.00000 -0.00039 -0.00039 1.41077 A10 1.97217 0.00008 0.00000 0.00021 0.00021 1.97238 A11 1.81720 -0.00038 0.00000 -0.00122 -0.00122 1.81599 A12 2.10635 0.00007 0.00000 0.00083 0.00083 2.10718 A13 2.02550 0.00003 0.00000 0.00099 0.00099 2.02648 A14 1.74808 0.00026 0.00000 0.00119 0.00119 1.74927 A15 2.08754 0.00003 0.00000 0.00036 0.00036 2.08790 A16 2.05959 0.00026 0.00000 -0.00034 -0.00034 2.05925 A17 1.76473 -0.00010 0.00000 0.00010 0.00010 1.76483 A18 1.97229 -0.00009 0.00000 0.00032 0.00032 1.97261 A19 1.35170 -0.00002 0.00000 0.00025 0.00025 1.35195 A20 1.35388 0.00003 0.00000 0.00051 0.00051 1.35438 A21 1.80134 -0.00019 0.00000 -0.00029 -0.00029 1.80105 A22 2.10636 0.00013 0.00000 -0.00073 -0.00073 2.10563 A23 1.76453 -0.00005 0.00000 0.00050 0.00050 1.76503 A24 2.02555 0.00009 0.00000 -0.00103 -0.00103 2.02452 A25 1.81661 -0.00035 0.00000 0.00068 0.00068 1.81729 A26 1.97237 0.00003 0.00000 0.00055 0.00055 1.97291 A27 2.06006 -0.00005 0.00000 -0.00081 -0.00081 2.05925 A28 2.08725 0.00020 0.00000 0.00030 0.00030 2.08755 A29 2.41175 0.00013 0.00000 -0.00256 -0.00255 2.40919 A30 1.29386 -0.00012 0.00000 0.00057 0.00057 1.29443 A31 2.06111 -0.00014 0.00000 0.00036 0.00036 2.06147 A32 2.16140 0.00009 0.00000 -0.00091 -0.00091 2.16049 A33 2.06067 0.00005 0.00000 0.00055 0.00055 2.06123 A34 1.76483 0.00008 0.00000 0.00043 0.00043 1.76526 A35 1.35180 -0.00005 0.00000 -0.00033 -0.00033 1.35147 A36 2.05207 -0.00001 0.00000 0.00075 0.00075 2.05282 A37 1.80002 -0.00016 0.00000 0.00165 0.00166 1.80167 A38 1.35427 0.00000 0.00000 -0.00067 -0.00067 1.35360 A39 2.05981 0.00013 0.00000 -0.00051 -0.00052 2.05930 A40 2.08757 0.00005 0.00000 0.00035 0.00035 2.08792 A41 1.97305 -0.00010 0.00000 -0.00108 -0.00108 1.97198 A42 0.44497 0.00031 0.00000 -0.00100 -0.00100 0.44398 D1 2.20001 0.00014 0.00000 -0.00028 -0.00028 2.19973 D2 -0.31617 -0.00009 0.00000 -0.00100 -0.00100 -0.31717 D3 -2.65397 -0.00022 0.00000 -0.00175 -0.00175 -2.65571 D4 -2.31846 -0.00021 0.00000 -0.00191 -0.00191 -2.32037 D5 -0.94246 0.00015 0.00000 0.00034 0.00034 -0.94212 D6 2.82454 -0.00007 0.00000 -0.00039 -0.00039 2.82416 D7 0.48675 -0.00020 0.00000 -0.00113 -0.00113 0.48562 D8 0.82225 -0.00019 0.00000 -0.00130 -0.00130 0.82096 D9 -0.51662 0.00022 0.00000 0.00124 0.00124 -0.51538 D10 -3.03280 0.00000 0.00000 0.00052 0.00052 -3.03228 D11 0.91259 -0.00013 0.00000 -0.00023 -0.00023 0.91236 D12 1.24810 -0.00012 0.00000 -0.00039 -0.00039 1.24770 D13 2.19971 0.00002 0.00000 0.00110 0.00110 2.20081 D14 -0.31748 -0.00029 0.00000 0.00041 0.00041 -0.31706 D15 -2.65634 -0.00006 0.00000 0.00150 0.00150 -2.65484 D16 -0.94101 0.00001 0.00000 0.00049 0.00049 -0.94052 D17 2.82499 -0.00031 0.00000 -0.00020 -0.00020 2.82479 D18 0.48613 -0.00007 0.00000 0.00088 0.00088 0.48701 D19 -2.76163 0.00011 0.00000 -0.00021 -0.00021 -2.76185 D20 -0.31903 -0.00010 0.00000 -0.00219 -0.00219 -0.32122 D21 1.26395 -0.00009 0.00000 -0.00095 -0.00095 1.26300 D22 -2.47379 0.00007 0.00000 -0.00038 -0.00038 -2.47417 D23 -0.26110 -0.00012 0.00000 0.00012 0.00012 -0.26098 D24 2.67999 0.00001 0.00000 0.00054 0.00054 2.68053 D25 -1.29369 0.00000 0.00000 -0.00070 -0.00070 -1.29439 D26 0.37016 -0.00004 0.00000 0.00037 0.00037 0.37054 D27 2.67968 -0.00006 0.00000 -0.00087 -0.00087 2.67880 D28 2.56852 0.00007 0.00000 0.00061 0.00061 2.56914 D29 -1.71491 0.00004 0.00000 0.00157 0.00157 -1.71334 D30 -1.29450 -0.00012 0.00000 -0.00004 -0.00004 -1.29454 D31 0.76798 -0.00008 0.00000 0.00022 0.00022 0.76820 D32 0.76795 -0.00007 0.00000 0.00034 0.00034 0.76830 D33 2.83044 -0.00004 0.00000 0.00060 0.00060 2.83104 D34 -2.65656 -0.00019 0.00000 0.00312 0.00312 -2.65345 D35 0.48513 -0.00018 0.00000 0.00181 0.00181 0.48694 D36 -0.31924 -0.00009 0.00000 0.00194 0.00194 -0.31730 D37 2.82245 -0.00008 0.00000 0.00063 0.00063 2.82308 D38 2.19842 0.00022 0.00000 0.00219 0.00219 2.20061 D39 -0.94308 0.00023 0.00000 0.00088 0.00088 -0.94219 D40 1.24516 -0.00012 0.00000 -0.00046 -0.00046 1.24470 D41 1.40664 -0.00010 0.00000 -0.00058 -0.00058 1.40607 D42 -2.70136 -0.00022 0.00000 0.00217 0.00217 -2.69919 D43 -0.18216 -0.00011 0.00000 -0.00035 -0.00035 -0.18251 D44 0.48748 -0.00004 0.00000 -0.00172 -0.00172 0.48577 D45 0.64896 -0.00001 0.00000 -0.00184 -0.00183 0.64713 D46 2.82415 -0.00013 0.00000 0.00091 0.00091 2.82506 D47 -0.93984 -0.00003 0.00000 -0.00161 -0.00161 -0.94144 D48 -2.65401 -0.00003 0.00000 -0.00302 -0.00302 -2.65703 D49 -2.49253 0.00000 0.00000 -0.00314 -0.00314 -2.49567 D50 -0.31734 -0.00012 0.00000 -0.00040 -0.00040 -0.31774 D51 2.20186 -0.00002 0.00000 -0.00291 -0.00291 2.19894 D52 -0.26874 0.00000 0.00000 -0.00168 -0.00168 -0.27041 D53 -2.56382 0.00006 0.00000 -0.00382 -0.00382 -2.56765 D54 1.16112 -0.00008 0.00000 -0.00194 -0.00195 1.15917 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004094 0.001800 NO RMS Displacement 0.000861 0.001200 YES Predicted change in Energy=-6.583080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091500 -0.387470 -0.199482 2 1 0 0.040616 -1.288722 0.389386 3 6 0 1.248353 -0.154945 -0.948617 4 1 0 1.168513 0.038539 -1.994963 5 6 0 -1.003091 0.480845 -0.169289 6 1 0 -0.854897 1.507981 0.078678 7 1 0 -1.946216 0.094054 0.182083 8 1 0 2.138891 -0.704016 -0.688350 9 1 0 2.193153 2.581172 -1.151022 10 6 0 1.266602 2.043468 -1.030215 11 1 0 1.024470 1.852956 -0.008630 12 6 0 0.241807 2.287861 -1.948846 13 1 0 0.293096 3.188026 -2.539371 14 6 0 -0.845001 1.431617 -2.146920 15 1 0 -1.718464 1.828126 -2.639779 16 1 0 -0.672060 0.402568 -2.369577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077780 0.000000 3 C 1.397706 2.129397 0.000000 4 H 2.136632 2.952777 1.067075 0.000000 5 C 1.397503 2.129040 2.465884 2.871339 0.000000 6 H 2.136768 2.952970 2.871292 3.248605 1.066985 7 H 2.128319 2.429516 3.397905 3.800546 1.078218 8 H 2.128616 2.430258 1.078089 1.788926 3.397849 9 H 3.759682 4.688534 2.901715 2.868293 3.948563 10 C 2.824968 3.823846 2.200002 2.227128 2.886952 11 H 2.434413 3.316101 2.228310 2.694137 2.453468 12 C 3.200042 4.277822 2.825048 2.433180 2.825226 13 H 4.277838 5.355617 3.823410 3.313911 3.824424 14 C 2.824647 3.823273 2.887082 2.453161 2.199997 15 H 3.760304 4.688811 3.949000 3.457318 2.903488 16 H 2.432386 3.313646 2.453148 1.913260 2.226427 6 7 8 9 10 6 H 0.000000 7 H 1.789095 0.000000 8 H 3.800530 4.252372 0.000000 9 H 3.457529 5.009720 3.318052 0.000000 10 C 2.452987 3.948681 2.902831 1.078061 0.000000 11 H 1.912760 3.457613 2.870898 1.789183 1.067032 12 C 2.433480 3.760464 3.760201 2.128451 1.397790 13 H 3.315813 4.689722 4.688414 2.430226 2.129620 14 C 2.226930 2.902759 3.948667 3.397597 2.465818 15 H 2.870235 3.319907 5.009891 4.252554 3.398189 16 H 2.692457 2.868732 3.457239 3.800084 2.871386 11 12 13 14 15 11 H 0.000000 12 C 2.136853 0.000000 13 H 2.953298 1.077797 0.000000 14 C 2.871364 1.397690 2.129378 0.000000 15 H 3.800954 2.128710 2.430181 1.078455 0.000000 16 H 3.248987 2.136937 2.952818 1.066971 1.788906 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 1.599906 0.000126 -0.000310 2 1 0 2.677686 -0.000031 -0.000760 3 6 0 0.941464 1.094357 -0.568371 4 1 0 0.211405 0.932884 -1.329679 5 6 0 0.942063 -1.093779 0.568574 6 1 0 0.211987 -0.932716 1.329827 7 1 0 1.501933 -2.004753 0.707224 8 1 0 1.500837 2.005432 -0.707373 9 1 0 -1.501037 2.005168 0.706212 10 6 0 -0.941843 1.093775 0.568802 11 1 0 -0.212644 0.932315 1.330876 12 6 0 -1.600136 -0.000248 -0.000038 13 1 0 -2.677932 0.000191 -0.001590 14 6 0 -0.941444 -1.094226 -0.568259 15 1 0 -1.501246 -2.005366 -0.707942 16 1 0 -0.211053 -0.933153 -1.329188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9631000 3.3164058 2.4665108 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 228.8150578250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.499994762 A.U. after 16 cycles Convg = 0.8170D-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 -0.000001161 0.000036466 0.000112553 2 1 0.000009236 -0.000013082 -0.000017634 3 6 0.000010073 -0.002605583 -0.000067512 4 1 0.000007975 -0.000069259 0.000047681 5 6 -0.000330887 -0.001253021 0.002646274 6 1 -0.000000447 -0.000017016 0.000023068 7 1 0.000054883 0.000067895 -0.000065069 8 1 0.000018658 0.000040711 0.000029375 9 1 0.000023620 -0.000000454 0.000054350 10 6 0.000071444 0.002628149 -0.000161078 11 1 0.000003689 0.000021593 -0.000006515 12 6 -0.000049588 -0.000178114 0.000028808 13 1 -0.000029443 0.000012261 0.000068665 14 6 0.000010584 0.001380090 -0.002849937 15 1 0.000164907 -0.000079731 0.000169114 16 1 0.000036457 0.000029096 -0.000012142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002849937 RMS 0.000823960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001473710 RMS 0.000258888 Search for a saddle point. Step number 72 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 66 67 68 69 70 71 72 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 Eigenvalues --- -0.01574 0.00349 0.00974 0.01253 0.01434 Eigenvalues --- 0.01700 0.01935 0.02135 0.02440 0.02596 Eigenvalues --- 0.02842 0.03052 0.03462 0.03675 0.04022 Eigenvalues --- 0.04877 0.05640 0.06522 0.07249 0.07679 Eigenvalues --- 0.07901 0.09063 0.09157 0.10978 0.12014 Eigenvalues --- 0.12340 0.20357 0.26162 0.29282 0.32520 Eigenvalues --- 0.35102 0.37272 0.39040 0.39315 0.39987 Eigenvalues --- 0.40274 0.40365 0.40491 0.49838 0.54094 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D38 R8 D51 R10 1 0.25534 -0.25112 0.25049 0.22985 0.22692 D1 D13 D5 D39 D16 1 -0.21936 0.20776 -0.19136 -0.18461 0.17976 RFO step: Lambda0=4.475084990D-10 Lambda=-1.12701992D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051915 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03671 0.00000 0.00000 -0.00001 -0.00001 2.03670 R2 2.64128 0.00019 0.00000 0.00004 0.00004 2.64132 R3 2.64090 0.00006 0.00000 0.00051 0.00051 2.64140 R4 7.10594 0.00010 0.00000 -0.00057 -0.00057 7.10537 R5 2.01648 0.00015 0.00000 -0.00008 -0.00008 2.01640 R6 2.03729 0.00000 0.00000 0.00000 0.00000 2.03730 R7 4.15740 0.00129 0.00000 0.00000 0.00000 4.15740 R8 4.21090 0.00046 0.00000 -0.00078 -0.00078 4.21012 R9 4.20866 0.00051 0.00000 0.00063 0.00063 4.20929 R10 4.59804 0.00030 0.00000 0.00084 0.00084 4.59889 R11 2.01631 -0.00001 0.00000 0.00004 0.00004 2.01635 R12 2.03754 -0.00056 0.00000 -0.00032 -0.00032 2.03722 R13 4.15739 0.00147 0.00000 0.00000 0.00000 4.15739 R14 5.48680 0.00057 0.00000 -0.00218 -0.00218 5.48462 R15 5.48542 0.00061 0.00000 -0.00089 -0.00089 5.48453 R16 2.03724 0.00001 0.00000 0.00005 0.00005 2.03729 R17 2.01640 0.00007 0.00000 -0.00004 -0.00004 2.01635 R18 2.64144 -0.00009 0.00000 0.00008 0.00008 2.64152 R19 2.03674 -0.00003 0.00000 -0.00003 -0.00003 2.03671 R20 2.64125 -0.00001 0.00000 0.00001 0.00001 2.64126 R21 2.03799 -0.00075 0.00000 -0.00058 -0.00058 2.03740 R22 2.01628 -0.00002 0.00000 0.00001 0.00001 2.01630 A1 2.06126 0.00003 0.00000 -0.00011 -0.00011 2.06115 A2 2.06098 -0.00010 0.00000 0.00015 0.00015 2.06112 A3 2.54021 0.00005 0.00000 0.00011 0.00011 2.54032 A4 2.16095 0.00007 0.00000 -0.00004 -0.00004 2.16092 A5 1.52332 -0.00015 0.00000 0.00015 0.00015 1.52347 A6 2.08725 0.00008 0.00000 0.00026 0.00026 2.08751 A7 2.05960 -0.00005 0.00000 0.00000 0.00000 2.05960 A8 1.76500 0.00011 0.00000 -0.00007 -0.00007 1.76493 A9 1.41077 0.00023 0.00000 -0.00010 -0.00010 1.41066 A10 1.97238 0.00007 0.00000 0.00010 0.00010 1.97248 A11 1.81599 -0.00038 0.00000 0.00041 0.00041 1.81640 A12 2.10718 0.00003 0.00000 -0.00070 -0.00070 2.10648 A13 2.02648 0.00000 0.00000 -0.00088 -0.00088 2.02560 A14 1.74927 0.00028 0.00000 -0.00048 -0.00048 1.74879 A15 2.08790 0.00000 0.00000 -0.00042 -0.00042 2.08747 A16 2.05925 0.00032 0.00000 0.00031 0.00031 2.05956 A17 1.76483 -0.00013 0.00000 0.00019 0.00019 1.76502 A18 1.97261 -0.00012 0.00000 -0.00012 -0.00012 1.97249 A19 1.35195 0.00000 0.00000 0.00054 0.00054 1.35249 A20 1.35438 0.00004 0.00000 0.00031 0.00031 1.35469 A21 1.80105 -0.00018 0.00000 -0.00068 -0.00068 1.80037 A22 2.10563 0.00011 0.00000 0.00045 0.00045 2.10608 A23 1.76503 -0.00012 0.00000 -0.00006 -0.00006 1.76496 A24 2.02452 0.00011 0.00000 0.00055 0.00055 2.02508 A25 1.81729 -0.00038 0.00000 -0.00041 -0.00041 1.81688 A26 1.97291 -0.00001 0.00000 -0.00035 -0.00035 1.97257 A27 2.05925 0.00007 0.00000 0.00034 0.00034 2.05959 A28 2.08755 0.00016 0.00000 -0.00011 -0.00011 2.08744 A29 2.40919 0.00014 0.00000 0.00129 0.00130 2.41049 A30 1.29443 -0.00004 0.00000 0.00000 0.00000 1.29443 A31 2.06147 -0.00018 0.00000 -0.00022 -0.00022 2.06125 A32 2.16049 0.00022 0.00000 0.00047 0.00047 2.16096 A33 2.06123 -0.00004 0.00000 -0.00025 -0.00025 2.06098 A34 1.76526 0.00001 0.00000 -0.00034 -0.00034 1.76492 A35 1.35147 -0.00003 0.00000 0.00095 0.00095 1.35242 A36 2.05282 -0.00008 0.00000 -0.00024 -0.00024 2.05257 A37 1.80167 -0.00015 0.00000 -0.00131 -0.00131 1.80036 A38 1.35360 0.00003 0.00000 0.00097 0.00097 1.35457 A39 2.05930 0.00019 0.00000 0.00042 0.00042 2.05971 A40 2.08792 -0.00002 0.00000 -0.00038 -0.00038 2.08754 A41 1.97198 -0.00007 0.00000 0.00042 0.00042 1.97240 A42 0.44398 0.00029 0.00000 0.00068 0.00068 0.44466 D1 2.19973 0.00015 0.00000 -0.00013 -0.00013 2.19960 D2 -0.31717 -0.00006 0.00000 -0.00078 -0.00078 -0.31795 D3 -2.65571 -0.00017 0.00000 0.00025 0.00025 -2.65546 D4 -2.32037 -0.00017 0.00000 0.00028 0.00027 -2.32010 D5 -0.94212 0.00016 0.00000 0.00053 0.00053 -0.94160 D6 2.82416 -0.00005 0.00000 -0.00013 -0.00013 2.82403 D7 0.48562 -0.00016 0.00000 0.00090 0.00090 0.48652 D8 0.82096 -0.00016 0.00000 0.00093 0.00093 0.82188 D9 -0.51538 0.00022 0.00000 -0.00036 -0.00036 -0.51574 D10 -3.03228 0.00001 0.00000 -0.00101 -0.00101 -3.03330 D11 0.91236 -0.00011 0.00000 0.00002 0.00002 0.91238 D12 1.24770 -0.00010 0.00000 0.00004 0.00004 1.24774 D13 2.20081 0.00003 0.00000 -0.00086 -0.00086 2.19996 D14 -0.31706 -0.00029 0.00000 -0.00043 -0.00043 -0.31749 D15 -2.65484 -0.00005 0.00000 -0.00018 -0.00018 -2.65502 D16 -0.94052 0.00001 0.00000 -0.00151 -0.00151 -0.94203 D17 2.82479 -0.00030 0.00000 -0.00108 -0.00108 2.82371 D18 0.48701 -0.00006 0.00000 -0.00083 -0.00083 0.48618 D19 -2.76185 0.00010 0.00000 0.00142 0.00142 -2.76042 D20 -0.32122 -0.00007 0.00000 0.00167 0.00167 -0.31955 D21 1.26300 -0.00010 0.00000 -0.00004 -0.00004 1.26296 D22 -2.47417 0.00006 0.00000 0.00055 0.00055 -2.47363 D23 -0.26098 -0.00017 0.00000 -0.00020 -0.00020 -0.26118 D24 2.68053 -0.00002 0.00000 -0.00065 -0.00065 2.67987 D25 -1.29439 0.00005 0.00000 0.00012 0.00012 -1.29427 D26 0.37054 -0.00009 0.00000 -0.00002 -0.00002 0.37051 D27 2.67880 -0.00002 0.00000 0.00076 0.00076 2.67956 D28 2.56914 0.00007 0.00000 -0.00036 -0.00036 2.56877 D29 -1.71334 -0.00001 0.00000 -0.00048 -0.00048 -1.71383 D30 -1.29454 -0.00005 0.00000 0.00028 0.00028 -1.29426 D31 0.76820 -0.00008 0.00000 0.00003 0.00003 0.76823 D32 0.76830 -0.00003 0.00000 -0.00013 -0.00013 0.76816 D33 2.83104 -0.00006 0.00000 -0.00038 -0.00038 2.83066 D34 -2.65345 -0.00021 0.00000 -0.00162 -0.00162 -2.65506 D35 0.48694 -0.00019 0.00000 -0.00075 -0.00075 0.48619 D36 -0.31730 -0.00011 0.00000 -0.00079 -0.00079 -0.31809 D37 2.82308 -0.00009 0.00000 0.00007 0.00007 2.82316 D38 2.20061 0.00025 0.00000 -0.00111 -0.00111 2.19950 D39 -0.94219 0.00026 0.00000 -0.00024 -0.00024 -0.94244 D40 1.24470 -0.00013 0.00000 0.00014 0.00014 1.24484 D41 1.40607 -0.00012 0.00000 0.00016 0.00016 1.40622 D42 -2.69919 -0.00024 0.00000 -0.00165 -0.00165 -2.70084 D43 -0.18251 -0.00010 0.00000 -0.00073 -0.00073 -0.18323 D44 0.48577 -0.00001 0.00000 0.00072 0.00072 0.48648 D45 0.64713 0.00000 0.00000 0.00073 0.00073 0.64786 D46 2.82506 -0.00012 0.00000 -0.00108 -0.00108 2.82398 D47 -0.94144 0.00002 0.00000 -0.00015 -0.00015 -0.94159 D48 -2.65703 0.00001 0.00000 0.00158 0.00158 -2.65545 D49 -2.49567 0.00002 0.00000 0.00160 0.00160 -2.49407 D50 -0.31774 -0.00011 0.00000 -0.00021 -0.00021 -0.31795 D51 2.19894 0.00003 0.00000 0.00072 0.00072 2.19966 D52 -0.27041 -0.00002 0.00000 0.00163 0.00163 -0.26878 D53 -2.56765 0.00009 0.00000 0.00284 0.00284 -2.56480 D54 1.15917 -0.00005 0.00000 0.00225 0.00225 1.16142 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002244 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-5.628639D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091614 -0.387280 -0.199120 2 1 0 0.040892 -1.288333 0.390060 3 6 0 1.248319 -0.155160 -0.948653 4 1 0 1.168517 0.037841 -1.995050 5 6 0 -1.003366 0.480999 -0.169588 6 1 0 -0.855108 1.508041 0.078808 7 1 0 -1.946603 0.094422 0.181203 8 1 0 2.139063 -0.703688 -0.687941 9 1 0 2.193406 2.581211 -1.151091 10 6 0 1.266948 2.043239 -1.030545 11 1 0 1.025091 1.852495 -0.008963 12 6 0 0.241765 2.287625 -1.948807 13 1 0 0.292341 3.188478 -2.538311 14 6 0 -0.845039 1.431477 -2.147341 15 1 0 -1.718879 1.828037 -2.638811 16 1 0 -0.671688 0.402655 -2.370765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077777 0.000000 3 C 1.397729 2.129346 0.000000 4 H 2.136775 2.952799 1.067035 0.000000 5 C 1.397770 2.129369 2.466115 2.871546 0.000000 6 H 2.136766 2.952863 2.871641 3.249221 1.067004 7 H 2.128617 2.430179 3.397998 3.800427 1.078050 8 H 2.128639 2.430271 1.078090 1.788955 3.398092 9 H 3.759749 4.688478 2.902050 2.869041 3.948872 10 C 2.824907 3.823703 2.200002 2.227461 2.887242 11 H 2.433954 3.315519 2.227897 2.694083 2.453862 12 C 3.199853 4.277630 2.825005 2.433625 2.824866 13 H 4.277633 5.355410 3.823718 3.315016 3.823631 14 C 2.825024 3.823695 2.887286 2.453533 2.199997 15 H 3.760001 4.688563 3.948920 3.457786 2.902333 16 H 2.433653 3.315021 2.453566 1.913270 2.227404 6 7 8 9 10 6 H 0.000000 7 H 1.788900 0.000000 8 H 3.800619 4.252653 0.000000 9 H 3.458003 5.009870 3.317833 0.000000 10 C 2.453614 3.948813 2.902339 1.078086 0.000000 11 H 1.913505 3.458027 2.869846 1.788978 1.067009 12 C 2.433538 3.759792 3.759983 2.128719 1.397830 13 H 3.315090 4.688476 4.688625 2.430473 2.129504 14 C 2.227488 2.902288 3.948879 3.398021 2.466166 15 H 2.869487 3.318096 5.009915 4.252829 3.398234 16 H 2.693683 2.869312 3.457775 3.800325 2.871587 11 12 13 14 15 11 H 0.000000 12 C 2.136804 0.000000 13 H 2.952859 1.077780 0.000000 14 C 2.871812 1.397694 2.129212 0.000000 15 H 3.800799 2.128721 2.430207 1.078146 0.000000 16 H 3.249493 2.136716 2.952665 1.066979 1.788903 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 1.599937 -0.000060 0.000062 2 1 0 2.677713 -0.000252 -0.000107 3 6 0 0.941804 1.094115 -0.568521 4 1 0 0.212031 0.932807 -1.330082 5 6 0 0.941602 -1.094256 0.568474 6 1 0 0.211924 -0.932930 1.330079 7 1 0 1.500805 -2.005499 0.706745 8 1 0 1.501131 2.005309 -0.706929 9 1 0 -1.500662 2.005734 0.706313 10 6 0 -0.941587 1.094298 0.568515 11 1 0 -0.212185 0.932983 1.330393 12 6 0 -1.599917 0.000037 0.000076 13 1 0 -2.677697 0.000059 -0.000125 14 6 0 -0.941821 -1.094121 -0.568498 15 1 0 -1.501084 -2.005420 -0.706909 16 1 0 -0.212082 -0.932865 -1.330024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9619701 3.3166663 2.4663772 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 228.8078944701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.499995341 A.U. after 10 cycles Convg = 0.4335D-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 -0.000069023 0.000040286 -0.000036564 2 1 0.000002686 -0.000002203 0.000004147 3 6 -0.000028188 -0.002641832 0.000085212 4 1 -0.000007738 -0.000032923 0.000023078 5 6 -0.000101038 -0.001202016 0.002482375 6 1 0.000000923 -0.000012235 0.000005775 7 1 -0.000028849 -0.000012250 -0.000002666 8 1 0.000003516 0.000013772 0.000008568 9 1 -0.000004245 0.000008106 0.000003720 10 6 -0.000028510 0.002666688 -0.000152379 11 1 -0.000005355 0.000000955 -0.000002821 12 6 0.000019339 -0.000032035 0.000001716 13 1 0.000013042 0.000013284 0.000015165 14 6 0.000186137 0.001202885 -0.002459096 15 1 0.000036561 0.000001786 0.000027431 16 1 0.000010743 -0.000012268 -0.000003662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002666688 RMS 0.000781077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001331219 RMS 0.000247128 Search for a saddle point. Step number 73 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 66 67 68 69 70 71 72 73 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01257 0.00339 0.00943 0.01287 0.01425 Eigenvalues --- 0.01638 0.01911 0.02163 0.02416 0.02647 Eigenvalues --- 0.02822 0.03043 0.03462 0.03673 0.04084 Eigenvalues --- 0.04877 0.05701 0.06527 0.07255 0.07676 Eigenvalues --- 0.07900 0.09043 0.09188 0.11035 0.12070 Eigenvalues --- 0.12584 0.20511 0.26213 0.29306 0.32530 Eigenvalues --- 0.35107 0.37297 0.39045 0.39337 0.40011 Eigenvalues --- 0.40276 0.40365 0.40496 0.49844 0.54124 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R9 D38 D51 R10 1 0.27265 0.25139 -0.24364 0.24152 0.22503 D13 D1 D54 D39 D47 1 0.21917 -0.21446 -0.18363 -0.17900 0.17689 RFO step: Lambda0=7.326815047D-09 Lambda=-1.70501579D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028873 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03670 0.00000 0.00000 0.00002 0.00002 2.03673 R2 2.64132 0.00010 0.00000 -0.00010 -0.00010 2.64122 R3 2.64140 -0.00007 0.00000 -0.00022 -0.00022 2.64118 R4 7.10537 0.00009 0.00000 -0.00057 -0.00057 7.10480 R5 2.01640 0.00017 0.00000 -0.00008 -0.00008 2.01633 R6 2.03730 0.00000 0.00000 -0.00001 -0.00001 2.03728 R7 4.15740 0.00133 0.00000 0.00000 0.00000 4.15740 R8 4.21012 0.00047 0.00000 -0.00068 -0.00068 4.20944 R9 4.20929 0.00051 0.00000 0.00044 0.00044 4.20973 R10 4.59889 0.00028 0.00000 0.00035 0.00035 4.59924 R11 2.01635 -0.00001 0.00000 0.00000 0.00000 2.01634 R12 2.03722 -0.00044 0.00000 0.00020 0.00020 2.03742 R13 4.15739 0.00133 0.00000 0.00000 0.00000 4.15739 R14 5.48462 0.00059 0.00000 -0.00102 -0.00102 5.48360 R15 5.48453 0.00062 0.00000 -0.00016 -0.00016 5.48437 R16 2.03729 0.00000 0.00000 0.00001 0.00001 2.03730 R17 2.01635 0.00009 0.00000 0.00001 0.00001 2.01637 R18 2.64152 -0.00018 0.00000 -0.00019 -0.00019 2.64132 R19 2.03671 0.00000 0.00000 0.00002 0.00002 2.03673 R20 2.64126 0.00002 0.00000 0.00008 0.00008 2.64134 R21 2.03740 -0.00057 0.00000 -0.00001 0.00000 2.03740 R22 2.01630 0.00001 0.00000 0.00007 0.00007 2.01637 A1 2.06115 0.00003 0.00000 0.00000 0.00000 2.06114 A2 2.06112 -0.00010 0.00000 0.00013 0.00013 2.06125 A3 2.54032 0.00004 0.00000 0.00025 0.00025 2.54057 A4 2.16092 0.00007 0.00000 -0.00013 -0.00013 2.16079 A5 1.52347 -0.00013 0.00000 0.00007 0.00007 1.52354 A6 2.08751 0.00008 0.00000 -0.00029 -0.00029 2.08722 A7 2.05960 -0.00005 0.00000 0.00004 0.00004 2.05964 A8 1.76493 0.00012 0.00000 0.00035 0.00035 1.76528 A9 1.41066 0.00024 0.00000 0.00034 0.00034 1.41100 A10 1.97248 0.00008 0.00000 0.00003 0.00003 1.97251 A11 1.81640 -0.00040 0.00000 0.00025 0.00025 1.81665 A12 2.10648 0.00005 0.00000 -0.00030 -0.00030 2.10618 A13 2.02560 0.00001 0.00000 -0.00026 -0.00026 2.02534 A14 1.74879 0.00029 0.00000 -0.00019 -0.00019 1.74860 A15 2.08747 0.00002 0.00000 -0.00017 -0.00017 2.08730 A16 2.05956 0.00027 0.00000 0.00009 0.00009 2.05965 A17 1.76502 -0.00012 0.00000 -0.00002 -0.00002 1.76500 A18 1.97249 -0.00010 0.00000 0.00004 0.00004 1.97253 A19 1.35249 -0.00001 0.00000 0.00031 0.00031 1.35280 A20 1.35469 0.00003 0.00000 0.00005 0.00005 1.35474 A21 1.80037 -0.00017 0.00000 -0.00033 -0.00033 1.80004 A22 2.10608 0.00013 0.00000 0.00025 0.00025 2.10632 A23 1.76496 -0.00010 0.00000 0.00004 0.00004 1.76500 A24 2.02508 0.00011 0.00000 0.00040 0.00040 2.02548 A25 1.81688 -0.00039 0.00000 -0.00042 -0.00042 1.81646 A26 1.97257 0.00001 0.00000 0.00000 0.00000 1.97256 A27 2.05959 0.00002 0.00000 0.00002 0.00002 2.05961 A28 2.08744 0.00019 0.00000 -0.00002 -0.00002 2.08742 A29 2.41049 0.00014 0.00000 0.00065 0.00065 2.41113 A30 1.29443 -0.00011 0.00000 -0.00034 -0.00034 1.29409 A31 2.06125 -0.00017 0.00000 -0.00008 -0.00008 2.06117 A32 2.16096 0.00014 0.00000 -0.00015 -0.00015 2.16081 A33 2.06098 0.00003 0.00000 0.00023 0.00023 2.06120 A34 1.76492 0.00006 0.00000 0.00025 0.00025 1.76517 A35 1.35242 -0.00005 0.00000 0.00045 0.00046 1.35287 A36 2.05257 -0.00002 0.00000 0.00033 0.00033 2.05290 A37 1.80036 -0.00014 0.00000 -0.00074 -0.00074 1.79963 A38 1.35457 0.00000 0.00000 0.00039 0.00039 1.35496 A39 2.05971 0.00012 0.00000 -0.00044 -0.00044 2.05928 A40 2.08754 0.00002 0.00000 0.00009 0.00009 2.08763 A41 1.97240 -0.00006 0.00000 0.00052 0.00052 1.97292 A42 0.44466 0.00027 0.00000 0.00031 0.00031 0.44497 D1 2.19960 0.00016 0.00000 -0.00033 -0.00033 2.19927 D2 -0.31795 -0.00004 0.00000 0.00004 0.00004 -0.31791 D3 -2.65546 -0.00018 0.00000 0.00010 0.00010 -2.65536 D4 -2.32010 -0.00017 0.00000 0.00016 0.00016 -2.31994 D5 -0.94160 0.00016 0.00000 -0.00065 -0.00065 -0.94225 D6 2.82403 -0.00004 0.00000 -0.00028 -0.00028 2.82375 D7 0.48652 -0.00018 0.00000 -0.00022 -0.00022 0.48630 D8 0.82188 -0.00017 0.00000 -0.00016 -0.00016 0.82172 D9 -0.51574 0.00023 0.00000 -0.00081 -0.00081 -0.51655 D10 -3.03330 0.00003 0.00000 -0.00044 -0.00044 -3.03374 D11 0.91238 -0.00012 0.00000 -0.00038 -0.00038 0.91200 D12 1.24774 -0.00011 0.00000 -0.00032 -0.00032 1.24742 D13 2.19996 0.00002 0.00000 -0.00054 -0.00054 2.19941 D14 -0.31749 -0.00027 0.00000 -0.00049 -0.00049 -0.31798 D15 -2.65502 -0.00005 0.00000 -0.00022 -0.00022 -2.65524 D16 -0.94203 0.00002 0.00000 -0.00022 -0.00022 -0.94225 D17 2.82371 -0.00027 0.00000 -0.00017 -0.00017 2.82354 D18 0.48618 -0.00005 0.00000 0.00010 0.00010 0.48628 D19 -2.76042 0.00008 0.00000 0.00132 0.00132 -2.75910 D20 -0.31955 -0.00007 0.00000 0.00190 0.00190 -0.31765 D21 1.26296 -0.00008 0.00000 0.00073 0.00073 1.26369 D22 -2.47363 0.00007 0.00000 0.00039 0.00039 -2.47324 D23 -0.26118 -0.00015 0.00000 0.00026 0.00026 -0.26092 D24 2.67987 0.00001 0.00000 -0.00008 -0.00008 2.67979 D25 -1.29427 0.00004 0.00000 0.00019 0.00019 -1.29408 D26 0.37051 -0.00007 0.00000 -0.00023 -0.00023 0.37028 D27 2.67956 -0.00004 0.00000 0.00003 0.00003 2.67959 D28 2.56877 0.00009 0.00000 -0.00039 -0.00039 2.56838 D29 -1.71383 0.00003 0.00000 -0.00029 -0.00029 -1.71412 D30 -1.29426 -0.00009 0.00000 -0.00007 -0.00007 -1.29433 D31 0.76823 -0.00008 0.00000 0.00004 0.00004 0.76827 D32 0.76816 -0.00005 0.00000 -0.00021 -0.00021 0.76795 D33 2.83066 -0.00005 0.00000 -0.00010 -0.00010 2.83056 D34 -2.65506 -0.00020 0.00000 -0.00069 -0.00069 -2.65575 D35 0.48619 -0.00019 0.00000 -0.00023 -0.00023 0.48596 D36 -0.31809 -0.00010 0.00000 -0.00030 -0.00030 -0.31839 D37 2.82316 -0.00010 0.00000 0.00017 0.00017 2.82333 D38 2.19950 0.00026 0.00000 -0.00030 -0.00030 2.19920 D39 -0.94244 0.00027 0.00000 0.00016 0.00016 -0.94227 D40 1.24484 -0.00013 0.00000 -0.00008 -0.00008 1.24476 D41 1.40622 -0.00010 0.00000 -0.00002 -0.00002 1.40621 D42 -2.70084 -0.00022 0.00000 -0.00124 -0.00124 -2.70208 D43 -0.18323 -0.00010 0.00000 -0.00075 -0.00075 -0.18398 D44 0.48648 -0.00002 0.00000 0.00007 0.00007 0.48655 D45 0.64786 0.00000 0.00000 0.00013 0.00013 0.64799 D46 2.82398 -0.00012 0.00000 -0.00109 -0.00109 2.82289 D47 -0.94159 0.00000 0.00000 -0.00060 -0.00060 -0.94220 D48 -2.65545 -0.00002 0.00000 0.00053 0.00053 -2.65492 D49 -2.49407 0.00000 0.00000 0.00060 0.00060 -2.49348 D50 -0.31795 -0.00012 0.00000 -0.00063 -0.00063 -0.31858 D51 2.19966 0.00001 0.00000 -0.00014 -0.00014 2.19952 D52 -0.26878 -0.00001 0.00000 0.00134 0.00134 -0.26744 D53 -2.56480 0.00006 0.00000 0.00191 0.00191 -2.56290 D54 1.16142 -0.00007 0.00000 0.00157 0.00157 1.16300 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001622 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-8.122810D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0778 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3977 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.3978 -DE/DX = -0.0001 ! ! R4 R(1,15) 3.76 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.067 -DE/DX = 0.0002 ! ! R6 R(3,8) 1.0781 -DE/DX = 0.0 ! ! R7 R(3,10) 2.2 -DE/DX = 0.0013 ! ! R8 R(3,11) 2.2279 -DE/DX = 0.0005 ! ! R9 R(4,10) 2.2275 -DE/DX = 0.0005 ! ! R10 R(4,12) 2.4336 -DE/DX = 0.0003 ! ! R11 R(5,6) 1.067 -DE/DX = 0.0 ! ! R12 R(5,7) 1.078 -DE/DX = -0.0004 ! ! R13 R(5,14) 2.2 -DE/DX = 0.0013 ! ! R14 R(5,15) 2.9023 -DE/DX = 0.0006 ! ! R15 R(7,14) 2.9023 -DE/DX = 0.0006 ! ! R16 R(9,10) 1.0781 -DE/DX = 0.0 ! ! R17 R(10,11) 1.067 -DE/DX = 0.0001 ! ! R18 R(10,12) 1.3978 -DE/DX = -0.0002 ! ! R19 R(12,13) 1.0778 -DE/DX = 0.0 ! ! R20 R(12,14) 1.3977 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0781 -DE/DX = -0.0006 ! ! R22 R(14,16) 1.067 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.0949 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.0937 -DE/DX = -0.0001 ! ! A3 A(2,1,15) 145.5495 -DE/DX = 0.0 ! ! A4 A(3,1,5) 123.8114 -DE/DX = 0.0001 ! ! A5 A(3,1,15) 87.2883 -DE/DX = -0.0001 ! ! A6 A(1,3,4) 119.6054 -DE/DX = 0.0001 ! ! A7 A(1,3,8) 118.0066 -DE/DX = -0.0001 ! ! A8 A(1,3,10) 101.1231 -DE/DX = 0.0001 ! ! A9 A(1,3,11) 80.8251 -DE/DX = 0.0002 ! ! A10 A(4,3,8) 113.015 -DE/DX = 0.0001 ! ! A11 A(4,3,11) 104.0718 -DE/DX = -0.0004 ! ! A12 A(8,3,10) 120.6925 -DE/DX = 0.0001 ! ! A13 A(8,3,11) 116.0582 -DE/DX = 0.0 ! ! A14 A(3,4,12) 100.1984 -DE/DX = 0.0003 ! ! A15 A(1,5,6) 119.6034 -DE/DX = 0.0 ! ! A16 A(1,5,7) 118.0043 -DE/DX = 0.0003 ! ! A17 A(1,5,14) 101.1282 -DE/DX = -0.0001 ! ! A18 A(6,5,7) 113.0155 -DE/DX = -0.0001 ! ! A19 A(6,5,14) 77.4921 -DE/DX = 0.0 ! ! A20 A(6,5,15) 77.618 -DE/DX = 0.0 ! ! A21 A(7,5,15) 103.1537 -DE/DX = -0.0002 ! ! A22 A(3,10,9) 120.6692 -DE/DX = 0.0001 ! ! A23 A(3,10,12) 101.1248 -DE/DX = -0.0001 ! ! A24 A(4,10,9) 116.0284 -DE/DX = 0.0001 ! ! A25 A(4,10,11) 104.0998 -DE/DX = -0.0004 ! ! A26 A(9,10,11) 113.0197 -DE/DX = 0.0 ! ! A27 A(9,10,12) 118.006 -DE/DX = 0.0 ! ! A28 A(11,10,12) 119.6015 -DE/DX = 0.0002 ! ! A29 A(4,12,13) 138.1108 -DE/DX = 0.0001 ! ! A30 A(4,12,14) 74.1654 -DE/DX = -0.0001 ! ! A31 A(10,12,13) 118.1009 -DE/DX = -0.0002 ! ! A32 A(10,12,14) 123.8139 -DE/DX = 0.0001 ! ! A33 A(13,12,14) 118.0852 -DE/DX = 0.0 ! ! A34 A(5,14,12) 101.1224 -DE/DX = 0.0001 ! ! A35 A(5,14,16) 77.4877 -DE/DX = -0.0001 ! ! A36 A(7,14,12) 117.6038 -DE/DX = 0.0 ! ! A37 A(7,14,15) 103.1532 -DE/DX = -0.0001 ! ! A38 A(7,14,16) 77.6111 -DE/DX = 0.0 ! ! A39 A(12,14,15) 118.0128 -DE/DX = 0.0001 ! ! A40 A(12,14,16) 119.6071 -DE/DX = 0.0 ! ! A41 A(15,14,16) 113.0099 -DE/DX = -0.0001 ! ! A42 A(1,15,14) 25.4772 -DE/DX = 0.0003 ! ! D1 D(2,1,3,4) 126.028 -DE/DX = 0.0002 ! ! D2 D(2,1,3,8) -18.2174 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) -152.1468 -DE/DX = -0.0002 ! ! D4 D(2,1,3,11) -132.9319 -DE/DX = -0.0002 ! ! D5 D(5,1,3,4) -53.9496 -DE/DX = 0.0002 ! ! D6 D(5,1,3,8) 161.8049 -DE/DX = 0.0 ! ! D7 D(5,1,3,10) 27.8756 -DE/DX = -0.0002 ! ! D8 D(5,1,3,11) 47.0905 -DE/DX = -0.0002 ! ! D9 D(15,1,3,4) -29.5496 -DE/DX = 0.0002 ! ! D10 D(15,1,3,8) -173.7951 -DE/DX = 0.0 ! ! D11 D(15,1,3,10) 52.2755 -DE/DX = -0.0001 ! ! D12 D(15,1,3,11) 71.4905 -DE/DX = -0.0001 ! ! D13 D(2,1,5,6) 126.0481 -DE/DX = 0.0 ! ! D14 D(2,1,5,7) -18.1909 -DE/DX = -0.0003 ! ! D15 D(2,1,5,14) -152.1215 -DE/DX = -0.0001 ! ! D16 D(3,1,5,6) -53.9742 -DE/DX = 0.0 ! ! D17 D(3,1,5,7) 161.7867 -DE/DX = -0.0003 ! ! D18 D(3,1,5,14) 27.8561 -DE/DX = 0.0 ! ! D19 D(2,1,15,14) -158.1606 -DE/DX = 0.0001 ! ! D20 D(3,1,15,14) -18.3089 -DE/DX = -0.0001 ! ! D21 D(1,3,4,12) 72.3621 -DE/DX = -0.0001 ! ! D22 D(8,3,4,12) -141.7283 -DE/DX = 0.0001 ! ! D23 D(11,3,4,12) -14.9647 -DE/DX = -0.0002 ! ! D24 D(1,3,10,9) 153.5454 -DE/DX = 0.0 ! ! D25 D(1,3,10,12) -74.156 -DE/DX = 0.0 ! ! D26 D(8,3,10,9) 21.2289 -DE/DX = -0.0001 ! ! D27 D(8,3,10,12) 153.5274 -DE/DX = 0.0 ! ! D28 D(3,4,12,13) 147.1798 -DE/DX = 0.0001 ! ! D29 D(3,4,12,14) -98.1951 -DE/DX = 0.0 ! ! D30 D(1,5,14,12) -74.1559 -DE/DX = -0.0001 ! ! D31 D(1,5,14,16) 44.0166 -DE/DX = -0.0001 ! ! D32 D(6,5,14,12) 44.0124 -DE/DX = -0.0001 ! ! D33 D(6,5,14,16) 162.1849 -DE/DX = 0.0 ! ! D34 D(3,10,12,13) -152.1238 -DE/DX = -0.0002 ! ! D35 D(3,10,12,14) 27.8566 -DE/DX = -0.0002 ! ! D36 D(9,10,12,13) -18.2255 -DE/DX = -0.0001 ! ! D37 D(9,10,12,14) 161.755 -DE/DX = -0.0001 ! ! D38 D(11,10,12,13) 126.0219 -DE/DX = 0.0003 ! ! D39 D(11,10,12,14) -53.9976 -DE/DX = 0.0003 ! ! D40 D(4,12,14,5) 71.3242 -DE/DX = -0.0001 ! ! D41 D(4,12,14,7) 80.5706 -DE/DX = -0.0001 ! ! D42 D(4,12,14,15) -154.7469 -DE/DX = -0.0002 ! ! D43 D(4,12,14,16) -10.4984 -DE/DX = -0.0001 ! ! D44 D(10,12,14,5) 27.8734 -DE/DX = 0.0 ! ! D45 D(10,12,14,7) 37.1198 -DE/DX = 0.0 ! ! D46 D(10,12,14,15) 161.8023 -DE/DX = -0.0001 ! ! D47 D(10,12,14,16) -53.9492 -DE/DX = 0.0 ! ! D48 D(13,12,14,5) -152.1461 -DE/DX = 0.0 ! ! D49 D(13,12,14,7) -142.8998 -DE/DX = 0.0 ! ! D50 D(13,12,14,15) -18.2173 -DE/DX = -0.0001 ! ! D51 D(13,12,14,16) 126.0312 -DE/DX = 0.0 ! ! D52 D(7,14,15,1) -15.4 -DE/DX = 0.0 ! ! D53 D(12,14,15,1) -146.9525 -DE/DX = 0.0001 ! ! D54 D(16,14,15,1) 66.5446 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091614 -0.387280 -0.199120 2 1 0 0.040892 -1.288333 0.390060 3 6 0 1.248319 -0.155160 -0.948653 4 1 0 1.168517 0.037841 -1.995050 5 6 0 -1.003366 0.480999 -0.169588 6 1 0 -0.855108 1.508041 0.078808 7 1 0 -1.946603 0.094422 0.181203 8 1 0 2.139063 -0.703688 -0.687941 9 1 0 2.193406 2.581211 -1.151091 10 6 0 1.266948 2.043239 -1.030545 11 1 0 1.025091 1.852495 -0.008963 12 6 0 0.241765 2.287625 -1.948807 13 1 0 0.292341 3.188478 -2.538311 14 6 0 -0.845039 1.431477 -2.147341 15 1 0 -1.718879 1.828037 -2.638811 16 1 0 -0.671688 0.402655 -2.370765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077777 0.000000 3 C 1.397729 2.129346 0.000000 4 H 2.136775 2.952799 1.067035 0.000000 5 C 1.397770 2.129369 2.466115 2.871546 0.000000 6 H 2.136766 2.952863 2.871641 3.249221 1.067004 7 H 2.128617 2.430179 3.397998 3.800427 1.078050 8 H 2.128639 2.430271 1.078090 1.788955 3.398092 9 H 3.759749 4.688478 2.902050 2.869041 3.948872 10 C 2.824907 3.823703 2.200002 2.227461 2.887242 11 H 2.433954 3.315519 2.227897 2.694083 2.453862 12 C 3.199853 4.277630 2.825005 2.433625 2.824866 13 H 4.277633 5.355410 3.823718 3.315016 3.823631 14 C 2.825024 3.823695 2.887286 2.453533 2.199997 15 H 3.760001 4.688563 3.948920 3.457786 2.902333 16 H 2.433653 3.315021 2.453566 1.913270 2.227404 6 7 8 9 10 6 H 0.000000 7 H 1.788900 0.000000 8 H 3.800619 4.252653 0.000000 9 H 3.458003 5.009870 3.317833 0.000000 10 C 2.453614 3.948813 2.902339 1.078086 0.000000 11 H 1.913505 3.458027 2.869846 1.788978 1.067009 12 C 2.433538 3.759792 3.759983 2.128719 1.397830 13 H 3.315090 4.688476 4.688625 2.430473 2.129504 14 C 2.227488 2.902288 3.948879 3.398021 2.466166 15 H 2.869487 3.318096 5.009915 4.252829 3.398234 16 H 2.693683 2.869312 3.457775 3.800325 2.871587 11 12 13 14 15 11 H 0.000000 12 C 2.136804 0.000000 13 H 2.952859 1.077780 0.000000 14 C 2.871812 1.397694 2.129212 0.000000 15 H 3.800799 2.128721 2.430207 1.078146 0.000000 16 H 3.249493 2.136716 2.952665 1.066979 1.788903 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 1.599937 -0.000060 0.000062 2 1 0 2.677713 -0.000252 -0.000107 3 6 0 0.941804 1.094115 -0.568521 4 1 0 0.212031 0.932807 -1.330082 5 6 0 0.941602 -1.094256 0.568474 6 1 0 0.211924 -0.932930 1.330079 7 1 0 1.500805 -2.005499 0.706745 8 1 0 1.501131 2.005309 -0.706929 9 1 0 -1.500662 2.005734 0.706313 10 6 0 -0.941587 1.094298 0.568515 11 1 0 -0.212185 0.932983 1.330393 12 6 0 -1.599917 0.000037 0.000076 13 1 0 -2.677697 0.000059 -0.000125 14 6 0 -0.941821 -1.094121 -0.568498 15 1 0 -1.501084 -2.005420 -0.706909 16 1 0 -0.212082 -0.932865 -1.330024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9619701 3.3166663 2.4663772 ********************************************************************** 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 -- -11.17414 -11.17390 -11.17374 -11.17336 -11.16323 Alpha occ. eigenvalues -- -11.16303 -1.09487 -1.03487 -0.93632 -0.90023 Alpha occ. eigenvalues -- -0.76967 -0.72488 -0.66461 -0.64314 -0.60774 Alpha occ. eigenvalues -- -0.57381 -0.53468 -0.53208 -0.51502 -0.50747 Alpha occ. eigenvalues -- -0.43605 -0.28818 -0.27286 Alpha virt. eigenvalues -- 0.12129 0.13475 0.26363 0.27406 0.29741 Alpha virt. eigenvalues -- 0.31566 0.34126 0.36392 0.38366 0.39400 Alpha virt. eigenvalues -- 0.39790 0.41802 0.45433 0.52137 0.54678 Alpha virt. eigenvalues -- 0.56058 0.59449 0.86640 0.90710 0.94552 Alpha virt. eigenvalues -- 1.01717 1.03699 1.03861 1.04186 1.04421 Alpha virt. eigenvalues -- 1.10288 1.10529 1.10905 1.15510 1.19093 Alpha virt. eigenvalues -- 1.22171 1.27002 1.27176 1.27951 1.34823 Alpha virt. eigenvalues -- 1.37059 1.37123 1.39671 1.39782 1.44190 Alpha virt. eigenvalues -- 1.44597 1.45467 1.56484 1.58048 1.63943 Alpha virt. eigenvalues -- 1.82483 1.87262 1.94608 2.10509 2.17683 Alpha virt. eigenvalues -- 2.83108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341455 0.400823 0.402033 -0.054996 0.402138 -0.054991 2 H 0.400823 0.455019 -0.042401 0.000917 -0.042392 0.000918 3 C 0.402033 -0.042401 5.420045 0.403171 -0.101683 -0.006695 4 H -0.054996 0.000917 0.403171 0.447953 -0.006705 0.000369 5 C 0.402138 -0.042392 -0.101683 -0.006705 5.420152 0.403175 6 H -0.054991 0.000918 -0.006695 0.000369 0.403175 0.447925 7 H -0.045179 -0.001632 0.003188 0.000020 0.385348 -0.026275 8 H -0.045177 -0.001631 0.385346 -0.026275 0.003187 0.000020 9 H 0.000455 -0.000002 0.001270 0.000450 0.000013 -0.000020 10 C -0.028700 0.001194 0.047420 -0.029115 -0.003322 0.001262 11 H -0.016318 0.000043 -0.029085 0.000437 0.001268 0.010415 12 C 0.012427 -0.000131 -0.028705 -0.016340 -0.028701 -0.016341 13 H -0.000131 0.000001 0.001193 0.000043 0.001194 0.000043 14 C -0.028694 0.001193 -0.003344 0.001270 0.047225 -0.029099 15 H 0.000455 -0.000002 0.000013 -0.000020 0.001279 0.000450 16 H -0.016343 0.000043 0.001272 0.010424 -0.029112 0.000435 7 8 9 10 11 12 1 C -0.045179 -0.045177 0.000455 -0.028700 -0.016318 0.012427 2 H -0.001632 -0.001631 -0.000002 0.001194 0.000043 -0.000131 3 C 0.003188 0.385346 0.001270 0.047420 -0.029085 -0.028705 4 H 0.000020 -0.026275 0.000450 -0.029115 0.000437 -0.016340 5 C 0.385348 0.003187 0.000013 -0.003322 0.001268 -0.028701 6 H -0.026275 0.000020 -0.000020 0.001262 0.010415 -0.016341 7 H 0.477306 -0.000062 0.000000 0.000013 -0.000020 0.000455 8 H -0.000062 0.477312 -0.000137 0.001276 0.000449 0.000455 9 H 0.000000 -0.000137 0.477309 0.385333 -0.026269 -0.045176 10 C 0.000013 0.001276 0.385333 5.420035 0.403150 0.402049 11 H -0.000020 0.000449 -0.026269 0.403150 0.447920 -0.054992 12 C 0.000455 0.000455 -0.045176 0.402049 -0.054992 5.341526 13 H -0.000002 -0.000002 -0.001631 -0.042377 0.000916 0.400820 14 C 0.001277 0.000013 0.003187 -0.101678 -0.006695 0.402127 15 H -0.000137 0.000000 -0.000062 0.003187 0.000020 -0.045163 16 H 0.000450 -0.000020 0.000020 -0.006706 0.000369 -0.055005 13 14 15 16 1 C -0.000131 -0.028694 0.000455 -0.016343 2 H 0.000001 0.001193 -0.000002 0.000043 3 C 0.001193 -0.003344 0.000013 0.001272 4 H 0.000043 0.001270 -0.000020 0.010424 5 C 0.001194 0.047225 0.001279 -0.029112 6 H 0.000043 -0.029099 0.000450 0.000435 7 H -0.000002 0.001277 -0.000137 0.000450 8 H -0.000002 0.000013 0.000000 -0.000020 9 H -0.001631 0.003187 -0.000062 0.000020 10 C -0.042377 -0.101678 0.003187 -0.006706 11 H 0.000916 -0.006695 0.000020 0.000369 12 C 0.400820 0.402127 -0.045163 -0.055005 13 H 0.455026 -0.042422 -0.001631 0.000918 14 C -0.042422 5.420131 0.385335 0.403186 15 H -0.001631 0.385335 0.477319 -0.026284 16 H 0.000918 0.403186 -0.026284 0.447934 Mulliken atomic charges: 1 1 C -0.269258 2 H 0.228041 3 C -0.453036 4 H 0.268398 5 C -0.453061 6 H 0.268409 7 H 0.205249 8 H 0.205244 9 H 0.205259 10 C -0.453019 11 H 0.268391 12 C -0.269306 13 H 0.228041 14 C -0.453013 15 H 0.205241 16 H 0.268421 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041217 3 C 0.020606 5 C 0.020597 10 C 0.020631 12 C -0.041265 14 C 0.020649 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 588.4645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7505 YY= -38.0018 ZZ= -40.1009 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8672 YY= 0.6159 ZZ= -1.4831 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 0.0007 ZZZ= 0.0005 XYY= -0.0015 XXY= 0.0001 XXZ= -0.0050 XZZ= 0.0001 YZZ= -0.0004 YYZ= -0.0018 XYZ= -2.6463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.8342 YYYY= -266.5228 ZZZZ= -120.8188 XXXY= 0.0002 XXXZ= 0.0021 YYYX= -0.0041 YYYZ= -0.0007 ZZZX= 0.0001 ZZZY= 0.0009 XXYY= -105.5164 XXZZ= -100.3649 YYZZ= -64.9482 XXYZ= -0.0021 YYXZ= 0.0019 ZZXY= 0.0024 N-N= 2.288078944701D+02 E-N=-9.956103054999D+02 KE= 2.311103271509D+02 B after Tr= 0.318142 1.794749 -2.029508 Rot= 0.648253 0.205889 0.270307 0.681404 Ang= 99.18 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 C,1,B4,3,A3,4,D2,0 H,5,B5,1,A4,3,D3,0 H,5,B6,1,A5,3,D4,0 H,3,B7,1,A6,5,D5,0 H,3,B8,1,A7,5,D6,0 C,3,B9,1,A8,5,D7,0 H,10,B10,3,A9,1,D8,0 C,10,B11,3,A10,1,D9,0 H,12,B12,10,A11,3,D10,0 C,12,B13,10,A12,3,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.07777675 B2=1.39772853 B3=1.06703506 B4=1.39777016 B5=1.06700408 B6=1.07804966 B7=1.07809021 B8=2.90204954 B9=2.2000025 B10=1.06700893 B11=1.39783004 B12=1.07777994 B13=1.39769382 B14=1.07814632 B15=1.06697894 A1=118.09492701 A2=119.60541439 A3=123.81140159 A4=119.60342831 A5=118.00426824 A6=118.00664529 A7=117.61323074 A8=101.12307513 A9=77.51447099 A10=101.12481895 A11=118.1008859 A12=123.81388514 A13=118.01282248 A14=119.60711197 D1=126.02801077 D2=-53.94960738 D3=-53.97423778 D4=161.78673049 D5=161.80494267 D6=37.11985751 D7=27.87555538 D8=44.01315493 D9=-74.1560327 D10=-152.12384367 D11=27.85658929 D12=161.80225858 D13=-53.94921386 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\12-Dec-2010\0\\# o pt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connectivity\\C hairFragOptRed\\0,1\C,0.0916143596,-0.3872799306,-0.1991204928\H,0.040 8924944,-1.2883327139,0.3900602063\C,1.248319135,-0.1551595135,-0.9486 531615\H,1.1685166149,0.0378410193,-1.9950499207\C,-1.003365913,0.4809 985014,-0.1695876492\H,-0.8551081515,1.5080412265,0.0788083696\H,-1.94 66028444,0.094422059,0.1812026076\H,2.1390628956,-0.7036875654,-0.6879 40602\H,2.1934056696,2.5812106905,-1.1510910232\C,1.2669477208,2.04323 93877,-1.0305447366\H,1.0250908991,1.852495152,-0.0089626451\C,0.24176 51566,2.2876245805,-1.9488068976\H,0.2923411359,3.1884777501,-2.538311 1288\C,-0.8450393492,1.4314772556,-2.1473408542\H,-1.7188793487,1.8280 372099,-2.6388114593\H,-0.6716877932,0.402655102,-2.3707648305\\Versio n=EM64L-G09RevB.01\State=1-A\HF=-231.4999953\RMSD=4.335e-09\RMSF=7.811 e-04\Dipole=0.0000151,-0.0001115,-0.0002115\Quadrupole=0.4524591,0.118 4603,-0.5709194,0.06022,0.0749724,-0.7994115\PG=C01 [X(C6H10)]\\@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 7 minutes 49.7 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 12 21:59:44 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; --------------- ChairFragOptRed --------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0916143596,-0.3872799306,-0.1991204928 H,0,0.0408924944,-1.2883327139,0.3900602063 C,0,1.248319135,-0.1551595135,-0.9486531615 H,0,1.1685166149,0.0378410193,-1.9950499207 C,0,-1.003365913,0.4809985014,-0.1695876492 H,0,-0.8551081515,1.5080412265,0.0788083696 H,0,-1.9466028444,0.094422059,0.1812026076 H,0,2.1390628956,-0.7036875654,-0.687940602 H,0,2.1934056696,2.5812106905,-1.1510910232 C,0,1.2669477208,2.0432393877,-1.0305447366 H,0,1.0250908991,1.852495152,-0.0089626451 C,0,0.2417651566,2.2876245805,-1.9488068976 H,0,0.2923411359,3.1884777501,-2.5383111288 C,0,-0.8450393492,1.4314772556,-2.1473408542 H,0,-1.7188793487,1.8280372099,-2.6388114593 H,0,-0.6716877932,0.402655102,-2.3707648305 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0778 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3977 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3978 calculate D2E/DX2 analytically ! ! R4 R(1,15) 3.76 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.067 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.0781 calculate D2E/DX2 analytically ! ! R7 R(3,10) 2.2 frozen, calculate D2E/DX2 analyt! ! R8 R(3,11) 2.2279 calculate D2E/DX2 analytically ! ! R9 R(4,10) 2.2275 calculate D2E/DX2 analytically ! ! R10 R(4,12) 2.4336 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.067 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.078 calculate D2E/DX2 analytically ! ! R13 R(5,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R14 R(5,15) 2.9023 calculate D2E/DX2 analytically ! ! R15 R(7,14) 2.9023 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0781 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.067 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.3978 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0778 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.3977 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0781 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.067 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.0949 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.0937 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 145.5495 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 123.8114 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 87.2883 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 119.6054 calculate D2E/DX2 analytically ! ! A7 A(1,3,8) 118.0066 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 101.1231 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 80.8251 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 113.015 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 104.0718 calculate D2E/DX2 analytically ! ! A12 A(8,3,10) 120.6925 calculate D2E/DX2 analytically ! ! A13 A(8,3,11) 116.0582 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 100.1984 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 119.6034 calculate D2E/DX2 analytically ! ! A16 A(1,5,7) 118.0043 calculate D2E/DX2 analytically ! ! A17 A(1,5,14) 101.1282 calculate D2E/DX2 analytically ! ! A18 A(6,5,7) 113.0155 calculate D2E/DX2 analytically ! ! A19 A(6,5,14) 77.4921 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 77.618 calculate D2E/DX2 analytically ! ! A21 A(7,5,15) 103.1537 calculate D2E/DX2 analytically ! ! A22 A(3,10,9) 120.6692 calculate D2E/DX2 analytically ! ! A23 A(3,10,12) 101.1248 calculate D2E/DX2 analytically ! ! A24 A(4,10,9) 116.0284 calculate D2E/DX2 analytically ! ! A25 A(4,10,11) 104.0998 calculate D2E/DX2 analytically ! ! A26 A(9,10,11) 113.0197 calculate D2E/DX2 analytically ! ! A27 A(9,10,12) 118.006 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 119.6015 calculate D2E/DX2 analytically ! ! A29 A(4,12,13) 138.1108 calculate D2E/DX2 analytically ! ! A30 A(4,12,14) 74.1654 calculate D2E/DX2 analytically ! ! A31 A(10,12,13) 118.1009 calculate D2E/DX2 analytically ! ! A32 A(10,12,14) 123.8139 calculate D2E/DX2 analytically ! ! A33 A(13,12,14) 118.0852 calculate D2E/DX2 analytically ! ! A34 A(5,14,12) 101.1224 calculate D2E/DX2 analytically ! ! A35 A(5,14,16) 77.4877 calculate D2E/DX2 analytically ! ! A36 A(7,14,12) 117.6038 calculate D2E/DX2 analytically ! ! A37 A(7,14,15) 103.1532 calculate D2E/DX2 analytically ! ! A38 A(7,14,16) 77.6111 calculate D2E/DX2 analytically ! ! A39 A(12,14,15) 118.0128 calculate D2E/DX2 analytically ! ! A40 A(12,14,16) 119.6071 calculate D2E/DX2 analytically ! ! A41 A(15,14,16) 113.0099 calculate D2E/DX2 analytically ! ! A42 A(1,15,14) 25.4772 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 126.028 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -18.2174 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,10) -152.1468 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,11) -132.9319 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,4) -53.9496 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,8) 161.8049 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,10) 27.8756 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,11) 47.0905 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,4) -29.5496 calculate D2E/DX2 analytically ! ! D10 D(15,1,3,8) -173.7951 calculate D2E/DX2 analytically ! ! D11 D(15,1,3,10) 52.2755 calculate D2E/DX2 analytically ! ! D12 D(15,1,3,11) 71.4905 calculate D2E/DX2 analytically ! ! D13 D(2,1,5,6) 126.0481 calculate D2E/DX2 analytically ! ! D14 D(2,1,5,7) -18.1909 calculate D2E/DX2 analytically ! ! D15 D(2,1,5,14) -152.1215 calculate D2E/DX2 analytically ! ! D16 D(3,1,5,6) -53.9742 calculate D2E/DX2 analytically ! ! D17 D(3,1,5,7) 161.7867 calculate D2E/DX2 analytically ! ! D18 D(3,1,5,14) 27.8561 calculate D2E/DX2 analytically ! ! D19 D(2,1,15,14) -158.1606 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,14) -18.3089 calculate D2E/DX2 analytically ! ! D21 D(1,3,4,12) 72.3621 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,12) -141.7283 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,12) -14.9647 calculate D2E/DX2 analytically ! ! D24 D(1,3,10,9) 153.5454 calculate D2E/DX2 analytically ! ! D25 D(1,3,10,12) -74.156 calculate D2E/DX2 analytically ! ! D26 D(8,3,10,9) 21.2289 calculate D2E/DX2 analytically ! ! D27 D(8,3,10,12) 153.5274 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,13) 147.1798 calculate D2E/DX2 analytically ! ! D29 D(3,4,12,14) -98.1951 calculate D2E/DX2 analytically ! ! D30 D(1,5,14,12) -74.1559 calculate D2E/DX2 analytically ! ! D31 D(1,5,14,16) 44.0166 calculate D2E/DX2 analytically ! ! D32 D(6,5,14,12) 44.0124 calculate D2E/DX2 analytically ! ! D33 D(6,5,14,16) 162.1849 calculate D2E/DX2 analytically ! ! D34 D(3,10,12,13) -152.1238 calculate D2E/DX2 analytically ! ! D35 D(3,10,12,14) 27.8566 calculate D2E/DX2 analytically ! ! D36 D(9,10,12,13) -18.2255 calculate D2E/DX2 analytically ! ! D37 D(9,10,12,14) 161.755 calculate D2E/DX2 analytically ! ! D38 D(11,10,12,13) 126.0219 calculate D2E/DX2 analytically ! ! D39 D(11,10,12,14) -53.9976 calculate D2E/DX2 analytically ! ! D40 D(4,12,14,5) 71.3242 calculate D2E/DX2 analytically ! ! D41 D(4,12,14,7) 80.5706 calculate D2E/DX2 analytically ! ! D42 D(4,12,14,15) -154.7469 calculate D2E/DX2 analytically ! ! D43 D(4,12,14,16) -10.4984 calculate D2E/DX2 analytically ! ! D44 D(10,12,14,5) 27.8734 calculate D2E/DX2 analytically ! ! D45 D(10,12,14,7) 37.1198 calculate D2E/DX2 analytically ! ! D46 D(10,12,14,15) 161.8023 calculate D2E/DX2 analytically ! ! D47 D(10,12,14,16) -53.9492 calculate D2E/DX2 analytically ! ! D48 D(13,12,14,5) -152.1461 calculate D2E/DX2 analytically ! ! D49 D(13,12,14,7) -142.8998 calculate D2E/DX2 analytically ! ! D50 D(13,12,14,15) -18.2173 calculate D2E/DX2 analytically ! ! D51 D(13,12,14,16) 126.0312 calculate D2E/DX2 analytically ! ! D52 D(7,14,15,1) -15.4 calculate D2E/DX2 analytically ! ! D53 D(12,14,15,1) -146.9525 calculate D2E/DX2 analytically ! ! D54 D(16,14,15,1) 66.5446 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091614 -0.387280 -0.199120 2 1 0 0.040892 -1.288333 0.390060 3 6 0 1.248319 -0.155160 -0.948653 4 1 0 1.168517 0.037841 -1.995050 5 6 0 -1.003366 0.480999 -0.169588 6 1 0 -0.855108 1.508041 0.078808 7 1 0 -1.946603 0.094422 0.181203 8 1 0 2.139063 -0.703688 -0.687941 9 1 0 2.193406 2.581211 -1.151091 10 6 0 1.266948 2.043239 -1.030545 11 1 0 1.025091 1.852495 -0.008963 12 6 0 0.241765 2.287625 -1.948807 13 1 0 0.292341 3.188478 -2.538311 14 6 0 -0.845039 1.431477 -2.147341 15 1 0 -1.718879 1.828037 -2.638811 16 1 0 -0.671688 0.402655 -2.370765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077777 0.000000 3 C 1.397729 2.129346 0.000000 4 H 2.136775 2.952799 1.067035 0.000000 5 C 1.397770 2.129369 2.466115 2.871546 0.000000 6 H 2.136766 2.952863 2.871641 3.249221 1.067004 7 H 2.128617 2.430179 3.397998 3.800427 1.078050 8 H 2.128639 2.430271 1.078090 1.788955 3.398092 9 H 3.759749 4.688478 2.902050 2.869041 3.948872 10 C 2.824907 3.823703 2.200002 2.227461 2.887242 11 H 2.433954 3.315519 2.227897 2.694083 2.453862 12 C 3.199853 4.277630 2.825005 2.433625 2.824866 13 H 4.277633 5.355410 3.823718 3.315016 3.823631 14 C 2.825024 3.823695 2.887286 2.453533 2.199997 15 H 3.760001 4.688563 3.948920 3.457786 2.902333 16 H 2.433653 3.315021 2.453566 1.913270 2.227404 6 7 8 9 10 6 H 0.000000 7 H 1.788900 0.000000 8 H 3.800619 4.252653 0.000000 9 H 3.458003 5.009870 3.317833 0.000000 10 C 2.453614 3.948813 2.902339 1.078086 0.000000 11 H 1.913505 3.458027 2.869846 1.788978 1.067009 12 C 2.433538 3.759792 3.759983 2.128719 1.397830 13 H 3.315090 4.688476 4.688625 2.430473 2.129504 14 C 2.227488 2.902288 3.948879 3.398021 2.466166 15 H 2.869487 3.318096 5.009915 4.252829 3.398234 16 H 2.693683 2.869312 3.457775 3.800325 2.871587 11 12 13 14 15 11 H 0.000000 12 C 2.136804 0.000000 13 H 2.952859 1.077780 0.000000 14 C 2.871812 1.397694 2.129212 0.000000 15 H 3.800799 2.128721 2.430207 1.078146 0.000000 16 H 3.249493 2.136716 2.952665 1.066979 1.788903 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 1.599937 -0.000060 0.000062 2 1 0 2.677713 -0.000252 -0.000107 3 6 0 0.941804 1.094115 -0.568521 4 1 0 0.212031 0.932807 -1.330082 5 6 0 0.941602 -1.094256 0.568474 6 1 0 0.211924 -0.932930 1.330079 7 1 0 1.500805 -2.005499 0.706745 8 1 0 1.501131 2.005309 -0.706929 9 1 0 -1.500662 2.005734 0.706313 10 6 0 -0.941587 1.094298 0.568515 11 1 0 -0.212185 0.932983 1.330393 12 6 0 -1.599917 0.000037 0.000076 13 1 0 -2.677697 0.000059 -0.000125 14 6 0 -0.941821 -1.094121 -0.568498 15 1 0 -1.501084 -2.005420 -0.706909 16 1 0 -0.212082 -0.932865 -1.330024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9619701 3.3166663 2.4663772 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 228.8078944701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: 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=4687320. SCF Done: E(RHF) = -231.499995341 A.U. after 1 cycles Convg = 0.1233D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=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= 3.89D+01 4.33D+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= 3.48D+00 6.68D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.74D-01 1.78D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 9.62D-03 4.42D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 3.76D-04 1.07D-02. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-05 9.73D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D-06 4.51D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.51D-08 1.22D-04. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-09 1.46D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-11 2.13D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.56D-13 2.33D-07. 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= 6.60D-02 1.16D-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= 3.68D-03 2.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-05 1.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 9.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-09 8.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-12 4.26D-07. 34 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-14 2.76D-08. Inverted reduced A of dimension 304 with in-core refinement. Isotropic polarizability for W= 0.000000 65.94 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 -- -11.17414 -11.17390 -11.17374 -11.17336 -11.16323 Alpha occ. eigenvalues -- -11.16303 -1.09487 -1.03487 -0.93632 -0.90023 Alpha occ. eigenvalues -- -0.76967 -0.72488 -0.66461 -0.64314 -0.60774 Alpha occ. eigenvalues -- -0.57381 -0.53468 -0.53208 -0.51502 -0.50747 Alpha occ. eigenvalues -- -0.43605 -0.28818 -0.27286 Alpha virt. eigenvalues -- 0.12129 0.13475 0.26363 0.27406 0.29741 Alpha virt. eigenvalues -- 0.31566 0.34126 0.36392 0.38366 0.39400 Alpha virt. eigenvalues -- 0.39790 0.41802 0.45433 0.52137 0.54678 Alpha virt. eigenvalues -- 0.56058 0.59449 0.86640 0.90710 0.94552 Alpha virt. eigenvalues -- 1.01717 1.03699 1.03861 1.04186 1.04421 Alpha virt. eigenvalues -- 1.10288 1.10529 1.10905 1.15510 1.19093 Alpha virt. eigenvalues -- 1.22171 1.27002 1.27176 1.27951 1.34823 Alpha virt. eigenvalues -- 1.37059 1.37123 1.39671 1.39782 1.44190 Alpha virt. eigenvalues -- 1.44597 1.45467 1.56484 1.58048 1.63943 Alpha virt. eigenvalues -- 1.82483 1.87262 1.94608 2.10509 2.17683 Alpha virt. eigenvalues -- 2.83108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341455 0.400823 0.402033 -0.054996 0.402138 -0.054991 2 H 0.400823 0.455019 -0.042401 0.000917 -0.042392 0.000918 3 C 0.402033 -0.042401 5.420045 0.403171 -0.101683 -0.006695 4 H -0.054996 0.000917 0.403171 0.447953 -0.006705 0.000369 5 C 0.402138 -0.042392 -0.101683 -0.006705 5.420152 0.403175 6 H -0.054991 0.000918 -0.006695 0.000369 0.403175 0.447925 7 H -0.045179 -0.001632 0.003188 0.000020 0.385348 -0.026275 8 H -0.045177 -0.001631 0.385346 -0.026275 0.003187 0.000020 9 H 0.000455 -0.000002 0.001270 0.000450 0.000013 -0.000020 10 C -0.028700 0.001194 0.047420 -0.029115 -0.003322 0.001262 11 H -0.016318 0.000043 -0.029085 0.000437 0.001268 0.010415 12 C 0.012427 -0.000131 -0.028705 -0.016340 -0.028701 -0.016341 13 H -0.000131 0.000001 0.001193 0.000043 0.001194 0.000043 14 C -0.028694 0.001193 -0.003344 0.001270 0.047225 -0.029099 15 H 0.000455 -0.000002 0.000013 -0.000020 0.001279 0.000450 16 H -0.016343 0.000043 0.001272 0.010424 -0.029112 0.000435 7 8 9 10 11 12 1 C -0.045179 -0.045177 0.000455 -0.028700 -0.016318 0.012427 2 H -0.001632 -0.001631 -0.000002 0.001194 0.000043 -0.000131 3 C 0.003188 0.385346 0.001270 0.047420 -0.029085 -0.028705 4 H 0.000020 -0.026275 0.000450 -0.029115 0.000437 -0.016340 5 C 0.385348 0.003187 0.000013 -0.003322 0.001268 -0.028701 6 H -0.026275 0.000020 -0.000020 0.001262 0.010415 -0.016341 7 H 0.477306 -0.000062 0.000000 0.000013 -0.000020 0.000455 8 H -0.000062 0.477312 -0.000137 0.001276 0.000449 0.000455 9 H 0.000000 -0.000137 0.477309 0.385332 -0.026269 -0.045176 10 C 0.000013 0.001276 0.385332 5.420035 0.403150 0.402049 11 H -0.000020 0.000449 -0.026269 0.403150 0.447920 -0.054992 12 C 0.000455 0.000455 -0.045176 0.402049 -0.054992 5.341526 13 H -0.000002 -0.000002 -0.001631 -0.042377 0.000916 0.400820 14 C 0.001277 0.000013 0.003187 -0.101678 -0.006695 0.402127 15 H -0.000137 0.000000 -0.000062 0.003187 0.000020 -0.045163 16 H 0.000450 -0.000020 0.000020 -0.006706 0.000369 -0.055005 13 14 15 16 1 C -0.000131 -0.028694 0.000455 -0.016343 2 H 0.000001 0.001193 -0.000002 0.000043 3 C 0.001193 -0.003344 0.000013 0.001272 4 H 0.000043 0.001270 -0.000020 0.010424 5 C 0.001194 0.047225 0.001279 -0.029112 6 H 0.000043 -0.029099 0.000450 0.000435 7 H -0.000002 0.001277 -0.000137 0.000450 8 H -0.000002 0.000013 0.000000 -0.000020 9 H -0.001631 0.003187 -0.000062 0.000020 10 C -0.042377 -0.101678 0.003187 -0.006706 11 H 0.000916 -0.006695 0.000020 0.000369 12 C 0.400820 0.402127 -0.045163 -0.055005 13 H 0.455026 -0.042422 -0.001631 0.000918 14 C -0.042422 5.420131 0.385335 0.403186 15 H -0.001631 0.385335 0.477319 -0.026284 16 H 0.000918 0.403186 -0.026284 0.447934 Mulliken atomic charges: 1 1 C -0.269258 2 H 0.228041 3 C -0.453036 4 H 0.268398 5 C -0.453061 6 H 0.268409 7 H 0.205249 8 H 0.205244 9 H 0.205259 10 C -0.453019 11 H 0.268391 12 C -0.269306 13 H 0.228041 14 C -0.453013 15 H 0.205241 16 H 0.268421 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041217 3 C 0.020606 5 C 0.020597 10 C 0.020631 12 C -0.041265 14 C 0.020649 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157452 2 H 0.032700 3 C 0.040309 4 H 0.021649 5 C 0.040126 6 H 0.021691 7 H 0.000466 8 H 0.000433 9 H 0.000435 10 C 0.040364 11 H 0.021667 12 C -0.157650 13 H 0.032700 14 C 0.040447 15 H 0.000454 16 H 0.021661 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.124752 2 H 0.000000 3 C 0.062392 4 H 0.000000 5 C 0.062283 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.062465 11 H 0.000000 12 C -0.124950 13 H 0.000000 14 C 0.062562 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 588.4645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7505 YY= -38.0018 ZZ= -40.1009 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8672 YY= 0.6159 ZZ= -1.4831 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 0.0007 ZZZ= 0.0005 XYY= -0.0015 XXY= 0.0001 XXZ= -0.0050 XZZ= 0.0001 YZZ= -0.0004 YYZ= -0.0018 XYZ= -2.6463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.8342 YYYY= -266.5228 ZZZZ= -120.8188 XXXY= 0.0002 XXXZ= 0.0021 YYYX= -0.0041 YYYZ= -0.0007 ZZZX= 0.0001 ZZZY= 0.0009 XXYY= -105.5164 XXZZ= -100.3649 YYZZ= -64.9482 XXYZ= -0.0021 YYXZ= 0.0019 ZZXY= 0.0024 N-N= 2.288078944701D+02 E-N=-9.956103057804D+02 KE= 2.311103272497D+02 Exact polarizability: 86.487 0.000 71.878 -0.004 0.000 39.460 Approx polarizability: 84.026 0.000 74.375 -0.005 0.000 36.815 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 ----1437.9411 -139.9630 -32.9436 -24.1442 -20.0545 -0.0005 Low frequencies --- -0.0004 0.0005 344.6072 ****** 2 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 -- -1437.9411 -139.9630 344.6072 Red. masses -- 2.3376 3.5566 3.5274 Frc consts -- 2.8477 0.0410 0.2468 IR Inten -- 15.2864 0.0000 0.0000 Raman Activ -- 235.5347 19.8197 12.3795 Depolar (P) -- 0.7500 0.1909 0.5101 Depolar (U) -- 0.8571 0.3206 0.6756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.03 0.09 0.00 0.00 0.15 0.00 0.00 2 1 0.00 0.14 0.29 0.09 0.00 0.00 0.15 0.00 0.00 3 6 0.14 -0.05 -0.06 0.19 -0.04 -0.13 0.13 0.07 0.16 4 1 -0.22 0.12 0.28 -0.10 0.03 0.16 0.19 0.09 0.08 5 6 -0.14 -0.05 -0.06 0.19 0.04 0.13 0.13 -0.07 -0.16 6 1 0.22 0.12 0.28 -0.10 -0.03 -0.16 0.20 -0.09 -0.08 7 1 -0.11 -0.04 -0.11 0.25 0.11 0.28 0.07 -0.13 -0.33 8 1 0.11 -0.04 -0.11 0.25 -0.11 -0.28 0.07 0.13 0.33 9 1 -0.11 -0.04 0.11 -0.25 -0.11 0.28 -0.07 0.13 -0.33 10 6 -0.14 -0.05 0.06 -0.19 -0.04 0.13 -0.13 0.07 -0.16 11 1 0.22 0.12 -0.28 0.10 0.03 -0.15 -0.20 0.09 -0.08 12 6 0.00 0.07 0.03 -0.09 0.00 0.00 -0.15 0.00 0.00 13 1 0.00 0.14 -0.29 -0.09 0.00 0.00 -0.15 0.00 0.00 14 6 0.14 -0.05 0.06 -0.19 0.04 -0.13 -0.13 -0.07 0.16 15 1 0.11 -0.04 0.11 -0.25 0.11 -0.28 -0.07 -0.13 0.33 16 1 -0.22 0.12 -0.28 0.10 -0.03 0.16 -0.19 -0.09 0.08 4 5 6 A A A Frequencies -- 351.2315 418.2986 477.9614 Red. masses -- 3.0263 2.0188 2.5240 Frc consts -- 0.2200 0.2081 0.3397 IR Inten -- 0.4704 0.4578 0.4839 Raman Activ -- 11.6599 13.2615 0.8874 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.00 0.11 0.11 0.00 0.11 0.16 2 1 0.00 -0.15 -0.16 0.00 0.31 0.36 0.00 0.18 0.50 3 6 0.13 0.16 0.03 -0.08 -0.05 -0.05 0.09 0.01 -0.08 4 1 0.08 0.31 0.04 -0.03 -0.23 -0.05 0.17 -0.13 -0.15 5 6 -0.13 0.16 0.03 0.08 -0.05 -0.05 -0.09 0.01 -0.08 6 1 -0.08 0.31 0.04 0.03 -0.23 -0.05 -0.17 -0.13 -0.15 7 1 -0.23 0.12 0.10 0.20 0.01 -0.12 -0.03 0.04 -0.07 8 1 0.23 0.12 0.10 -0.20 0.01 -0.12 0.03 0.04 -0.07 9 1 0.23 -0.12 0.10 0.20 0.01 0.12 0.03 -0.04 -0.07 10 6 0.13 -0.16 0.03 0.08 -0.05 0.05 0.09 -0.01 -0.08 11 1 0.08 -0.31 0.04 0.03 -0.23 0.05 0.17 0.13 -0.15 12 6 0.00 -0.03 -0.07 0.00 0.11 -0.11 0.00 -0.11 0.16 13 1 0.00 0.15 -0.16 0.00 0.31 -0.36 0.00 -0.18 0.50 14 6 -0.13 -0.16 0.03 -0.08 -0.05 0.05 -0.09 -0.01 -0.08 15 1 -0.23 -0.12 0.10 -0.20 0.01 0.12 -0.03 -0.04 -0.07 16 1 -0.08 -0.31 0.04 -0.03 -0.23 0.05 -0.17 0.13 -0.15 7 8 9 A A A Frequencies -- 498.4253 650.2873 713.9720 Red. masses -- 2.2900 2.1830 1.1396 Frc consts -- 0.3352 0.5439 0.3423 IR Inten -- 0.0000 1.8279 40.0281 Raman Activ -- 7.1615 5.8275 0.1899 Depolar (P) -- 0.2367 0.7500 0.7499 Depolar (U) -- 0.3827 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.15 0.00 0.00 0.00 -0.05 -0.06 2 1 0.17 0.00 0.00 0.14 0.00 0.00 0.00 0.14 0.32 3 6 -0.03 -0.11 0.02 -0.05 -0.08 0.08 -0.01 -0.01 0.00 4 1 0.05 -0.36 -0.02 -0.03 -0.34 0.12 0.12 0.10 -0.15 5 6 -0.03 0.11 -0.02 -0.05 0.08 -0.08 0.01 -0.01 0.00 6 1 0.05 0.36 0.02 -0.03 0.34 -0.12 -0.12 0.10 -0.15 7 1 -0.26 -0.01 0.06 -0.28 -0.03 0.05 0.08 0.09 0.36 8 1 -0.26 0.01 -0.06 -0.28 0.03 -0.05 -0.08 0.09 0.36 9 1 0.26 0.01 0.06 -0.28 -0.03 -0.05 -0.08 -0.08 0.35 10 6 0.03 -0.11 -0.02 -0.05 0.08 0.08 -0.01 0.01 0.00 11 1 -0.05 -0.36 0.02 -0.03 0.34 0.12 0.12 -0.10 -0.15 12 6 -0.18 0.00 0.00 0.15 0.00 0.00 0.00 0.05 -0.06 13 1 -0.17 0.00 0.00 0.14 0.00 0.00 0.00 -0.14 0.32 14 6 0.03 0.11 0.02 -0.05 -0.08 -0.08 0.01 0.01 0.00 15 1 0.26 -0.01 -0.06 -0.28 0.03 0.05 0.08 -0.08 0.35 16 1 -0.05 0.36 -0.02 -0.03 -0.34 -0.12 -0.12 -0.10 -0.15 10 11 12 A A A Frequencies -- 736.6205 831.0853 931.9193 Red. masses -- 1.2080 1.5258 1.1361 Frc consts -- 0.3862 0.6209 0.5813 IR Inten -- 61.5875 26.8471 0.7295 Raman Activ -- 30.4602 9.3295 0.7991 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.08 0.00 0.02 -0.01 -0.03 0.00 0.00 2 1 0.00 0.21 0.34 0.00 0.07 -0.17 -0.03 0.00 0.00 3 6 -0.02 -0.02 0.01 -0.05 -0.02 0.09 0.01 0.00 0.05 4 1 -0.01 0.16 -0.05 -0.29 0.03 0.34 -0.15 -0.01 0.21 5 6 0.02 -0.02 0.01 0.05 -0.02 0.09 0.01 0.00 -0.05 6 1 0.01 0.16 -0.05 0.29 0.03 0.34 -0.15 0.01 -0.21 7 1 0.10 0.08 0.34 0.13 0.01 -0.02 0.20 0.18 0.33 8 1 -0.10 0.08 0.34 -0.13 0.01 -0.02 0.20 -0.18 -0.33 9 1 0.10 0.08 -0.34 0.13 0.01 0.02 0.20 0.18 -0.33 10 6 0.02 -0.02 -0.01 0.05 -0.02 -0.09 0.01 0.00 0.05 11 1 0.01 0.16 0.05 0.29 0.03 -0.34 -0.15 0.01 0.21 12 6 0.00 -0.02 0.08 0.00 0.02 0.01 -0.03 0.00 0.00 13 1 0.00 0.22 -0.34 0.00 0.07 0.17 -0.03 0.00 0.00 14 6 -0.02 -0.02 -0.01 -0.05 -0.02 -0.09 0.01 0.00 -0.05 15 1 -0.10 0.08 -0.34 -0.13 0.01 0.02 0.20 -0.18 0.33 16 1 -0.01 0.16 0.05 -0.29 0.03 -0.34 -0.15 -0.01 -0.21 13 14 15 A A A Frequencies -- 956.0748 1027.7519 1042.6998 Red. masses -- 1.2155 1.1261 1.1578 Frc consts -- 0.6546 0.7008 0.7416 IR Inten -- 0.0000 0.0003 27.4718 Raman Activ -- 32.6060 7.9334 19.3095 Depolar (P) -- 0.1090 0.3012 0.7500 Depolar (U) -- 0.1965 0.4629 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.08 2 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.23 -0.44 3 6 0.02 -0.01 -0.07 0.01 -0.02 -0.05 -0.02 0.01 -0.01 4 1 0.28 0.00 -0.34 -0.21 0.16 0.14 0.20 -0.07 -0.23 5 6 0.02 0.01 0.07 0.01 0.02 0.05 0.02 0.01 -0.01 6 1 0.28 0.00 0.34 -0.21 -0.16 -0.14 -0.21 -0.07 -0.23 7 1 0.02 -0.04 -0.22 -0.22 -0.16 -0.29 0.04 0.05 0.14 8 1 0.02 0.04 0.22 -0.22 0.16 0.28 -0.04 0.05 0.14 9 1 -0.02 0.04 -0.22 0.22 0.16 -0.29 -0.04 -0.05 0.14 10 6 -0.02 -0.01 0.07 -0.01 -0.02 0.05 -0.02 -0.01 -0.01 11 1 -0.28 0.00 0.34 0.21 0.16 -0.14 0.21 0.07 -0.23 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.08 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.23 -0.44 14 6 -0.02 0.01 -0.07 -0.01 0.02 -0.05 0.02 -0.01 -0.01 15 1 -0.02 -0.04 0.22 0.22 -0.16 0.29 0.04 -0.05 0.14 16 1 -0.28 0.00 -0.34 0.21 -0.16 0.14 -0.20 0.07 -0.23 16 17 18 A A A Frequencies -- 1087.3462 1101.8959 1108.7856 Red. masses -- 2.4683 2.1556 1.2484 Frc consts -- 1.7195 1.5420 0.9043 IR Inten -- 0.0000 4.4623 36.2438 Raman Activ -- 19.1631 10.9526 8.8493 Depolar (P) -- 0.0718 0.7500 0.7500 Depolar (U) -- 0.1340 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 -0.06 0.00 0.00 0.00 -0.01 -0.05 2 1 0.09 0.00 0.00 -0.07 0.00 0.00 0.00 0.27 0.25 3 6 -0.01 0.16 -0.06 0.01 -0.15 0.04 -0.04 0.01 0.05 4 1 0.02 -0.11 -0.05 0.08 0.09 -0.08 0.04 0.06 -0.05 5 6 -0.01 -0.16 0.06 0.01 0.15 -0.04 0.04 0.01 0.05 6 1 0.02 0.11 0.05 0.08 -0.09 0.08 -0.04 0.06 -0.05 7 1 -0.24 -0.28 0.25 0.22 0.25 -0.30 -0.28 -0.22 -0.22 8 1 -0.24 0.28 -0.25 0.22 -0.25 0.30 0.28 -0.22 -0.22 9 1 0.24 0.28 0.25 0.22 0.25 0.30 -0.28 -0.22 0.22 10 6 0.01 0.16 0.06 0.01 0.15 0.04 0.04 0.01 -0.05 11 1 -0.02 -0.11 0.05 0.08 -0.09 -0.08 -0.04 0.06 0.05 12 6 -0.08 0.00 0.00 -0.06 0.00 0.00 0.00 -0.01 0.05 13 1 -0.09 0.00 0.00 -0.07 0.00 0.00 0.00 0.27 -0.25 14 6 0.01 -0.16 -0.06 0.01 -0.15 -0.04 -0.04 0.01 -0.05 15 1 0.24 -0.28 -0.25 0.22 -0.24 -0.30 0.28 -0.22 0.22 16 1 -0.02 0.11 -0.05 0.08 0.09 0.08 0.04 0.06 0.05 19 20 21 A A A Frequencies -- 1121.5022 1128.1479 1153.7832 Red. masses -- 1.3732 1.1203 1.3962 Frc consts -- 1.0176 0.8401 1.0951 IR Inten -- 0.0071 1.5483 1.0124 Raman Activ -- 1.9002 7.5491 3.3778 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.08 0.00 -0.03 -0.03 0.00 0.03 0.06 2 1 0.00 -0.16 0.35 0.00 -0.26 0.06 0.00 0.02 -0.21 3 6 0.03 0.04 0.03 0.04 0.02 0.00 0.03 -0.05 -0.06 4 1 0.06 -0.29 0.07 -0.02 -0.21 0.12 -0.26 0.23 0.18 5 6 -0.03 0.04 0.03 -0.04 0.02 0.00 -0.03 -0.05 -0.06 6 1 -0.06 -0.29 0.07 0.02 -0.21 0.12 0.26 0.23 0.18 7 1 0.18 0.13 -0.16 0.32 0.22 -0.01 0.09 0.06 0.23 8 1 -0.18 0.14 -0.16 -0.32 0.22 -0.01 -0.09 0.06 0.23 9 1 0.18 0.14 0.16 -0.32 -0.22 -0.01 -0.09 -0.06 0.23 10 6 -0.03 0.04 -0.03 0.04 -0.02 0.00 0.03 0.05 -0.06 11 1 -0.06 -0.29 -0.07 -0.02 0.21 0.12 -0.26 -0.23 0.18 12 6 0.00 -0.04 0.08 0.00 0.03 -0.03 0.00 -0.03 0.06 13 1 0.00 -0.16 -0.35 0.00 0.26 0.06 0.00 -0.02 -0.21 14 6 0.03 0.04 -0.03 -0.04 -0.02 0.00 -0.03 0.05 -0.06 15 1 -0.18 0.14 0.16 0.32 -0.22 -0.01 0.09 -0.06 0.23 16 1 0.06 -0.29 -0.07 0.02 0.21 0.12 0.26 -0.23 0.18 22 23 24 A A A Frequencies -- 1166.6642 1315.0295 1324.7528 Red. masses -- 1.1886 1.9581 1.8585 Frc consts -- 0.9532 1.9951 1.9217 IR Inten -- 14.5587 18.0594 0.0001 Raman Activ -- 0.2336 8.0039 8.1383 Depolar (P) -- 0.7500 0.7500 0.0763 Depolar (U) -- 0.8571 0.8571 0.1417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 2 1 -0.02 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 3 6 -0.03 0.04 0.04 -0.10 0.01 -0.01 -0.08 0.01 -0.02 4 1 0.31 -0.21 -0.26 -0.04 0.37 -0.16 -0.09 0.37 -0.10 5 6 -0.03 -0.04 -0.04 -0.10 -0.01 0.01 -0.08 -0.01 0.02 6 1 0.31 0.21 0.26 -0.04 -0.37 0.16 -0.09 -0.37 0.10 7 1 0.13 0.08 0.11 0.16 0.14 0.06 0.21 0.15 0.01 8 1 0.13 -0.08 -0.11 0.16 -0.14 -0.06 0.21 -0.15 -0.01 9 1 0.13 0.08 -0.11 0.16 0.14 -0.06 -0.21 -0.15 0.01 10 6 -0.03 -0.04 0.04 -0.10 -0.01 -0.01 0.08 0.01 0.02 11 1 0.31 0.21 -0.26 -0.04 -0.37 -0.16 0.09 0.37 0.10 12 6 -0.02 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 13 1 -0.02 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 14 6 -0.03 0.04 -0.04 -0.10 0.01 0.01 0.08 -0.01 -0.01 15 1 0.13 -0.08 0.11 0.16 -0.14 0.06 -0.21 0.15 -0.01 16 1 0.31 -0.21 0.26 -0.04 0.37 0.16 0.09 -0.37 -0.10 25 26 27 A A A Frequencies -- 1382.7346 1385.8913 1574.6754 Red. masses -- 1.3486 1.3821 1.6689 Frc consts -- 1.5192 1.5641 2.4381 IR Inten -- 0.1387 3.0670 16.8753 Raman Activ -- 0.0021 0.0118 16.7292 Depolar (P) -- 0.7413 0.7483 0.7500 Depolar (U) -- 0.8514 0.8560 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.06 0.00 0.05 -0.06 0.00 0.15 -0.06 2 1 0.00 0.43 -0.34 0.00 0.53 -0.32 0.00 -0.51 0.10 3 6 0.05 -0.03 0.03 0.06 -0.04 0.04 -0.02 -0.03 0.02 4 1 0.17 -0.23 -0.04 0.10 -0.18 0.03 0.03 -0.14 0.00 5 6 -0.05 -0.03 0.03 -0.06 -0.04 0.04 0.02 -0.03 0.02 6 1 -0.17 -0.23 -0.04 -0.10 -0.18 0.03 -0.03 -0.14 0.00 7 1 0.01 0.01 0.08 0.04 0.02 0.05 -0.16 -0.13 0.19 8 1 -0.01 0.01 0.08 -0.04 0.02 0.05 0.16 -0.13 0.19 9 1 0.01 0.01 -0.08 -0.04 -0.02 0.05 -0.16 -0.13 -0.19 10 6 -0.05 -0.03 -0.03 0.06 0.04 0.04 0.02 -0.03 -0.02 11 1 -0.17 -0.23 0.04 0.10 0.18 0.03 -0.03 -0.14 0.00 12 6 0.00 0.06 0.06 0.00 -0.05 -0.06 0.00 0.15 0.06 13 1 0.00 0.43 0.34 0.00 -0.53 -0.32 0.00 -0.51 -0.10 14 6 0.05 -0.03 -0.03 -0.06 0.04 0.04 -0.02 -0.03 -0.02 15 1 -0.01 0.01 -0.08 0.04 -0.02 0.05 0.16 -0.13 -0.19 16 1 0.17 -0.23 0.04 -0.10 0.18 0.03 0.03 -0.14 0.00 28 29 30 A A A Frequencies -- 1610.3154 1658.1887 1683.4629 Red. masses -- 1.8830 1.3198 1.2126 Frc consts -- 2.8770 2.1380 2.0248 IR Inten -- 5.2865 1.4136 5.2228 Raman Activ -- 19.4639 1.2857 15.9869 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 0.08 0.00 -0.06 0.02 0.03 0.00 0.00 2 1 0.00 0.43 -0.11 0.00 0.14 0.02 0.04 0.00 0.00 3 6 0.00 0.04 -0.01 -0.02 0.05 -0.04 -0.03 0.04 -0.04 4 1 0.01 0.18 -0.06 -0.14 -0.28 0.17 -0.13 -0.27 0.14 5 6 0.00 0.04 -0.01 0.02 0.05 -0.04 -0.03 -0.04 0.04 6 1 -0.01 0.18 -0.06 0.14 -0.28 0.17 -0.13 0.27 -0.14 7 1 0.17 0.13 -0.22 -0.22 -0.06 0.23 0.25 0.10 -0.25 8 1 -0.17 0.13 -0.22 0.22 -0.06 0.23 0.26 -0.10 0.25 9 1 -0.17 -0.13 -0.22 -0.22 -0.06 -0.23 0.26 0.10 0.25 10 6 0.00 -0.04 -0.01 0.02 0.05 0.04 -0.03 -0.04 -0.04 11 1 0.01 -0.18 -0.06 0.14 -0.28 -0.17 -0.13 0.27 0.14 12 6 0.00 0.17 0.08 0.00 -0.06 -0.02 0.03 0.00 0.00 13 1 0.00 -0.43 -0.11 0.00 0.14 -0.02 0.04 0.00 0.00 14 6 0.00 -0.04 -0.01 -0.02 0.05 0.04 -0.03 0.04 0.04 15 1 0.17 -0.13 -0.22 0.22 -0.06 -0.22 0.26 -0.10 -0.25 16 1 -0.01 -0.18 -0.06 -0.14 -0.28 -0.17 -0.13 -0.27 -0.14 31 32 33 A A A Frequencies -- 1692.4147 1711.4170 3279.4389 Red. masses -- 1.1676 1.4156 1.0728 Frc consts -- 1.9705 2.4429 6.7981 IR Inten -- 0.0003 18.8867 0.0915 Raman Activ -- 13.2185 6.2839 196.4944 Depolar (P) -- 0.3780 0.7500 0.7295 Depolar (U) -- 0.5486 0.8571 0.8436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.07 -0.03 0.03 0.00 0.00 2 1 -0.03 0.00 0.00 0.00 -0.13 0.02 -0.38 0.00 0.00 3 6 0.03 -0.04 0.03 0.02 -0.06 0.04 -0.01 -0.02 0.01 4 1 0.10 0.31 -0.13 0.12 0.32 -0.15 -0.05 -0.02 -0.05 5 6 0.03 0.04 -0.03 -0.02 -0.06 0.04 -0.01 0.02 -0.01 6 1 0.10 -0.31 0.13 -0.12 0.32 -0.15 -0.05 0.02 0.05 7 1 -0.24 -0.09 0.25 0.21 0.05 -0.22 0.13 -0.20 0.03 8 1 -0.24 0.09 -0.25 -0.21 0.05 -0.22 0.13 0.21 -0.03 9 1 0.24 0.09 0.25 -0.21 -0.05 -0.22 -0.21 0.33 0.04 10 6 -0.03 -0.04 -0.03 0.02 0.06 0.04 0.01 -0.03 -0.01 11 1 -0.10 0.31 0.13 0.12 -0.32 -0.15 0.07 -0.02 0.06 12 6 0.02 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 13 1 0.03 0.00 0.00 0.00 0.13 0.02 0.62 0.00 0.00 14 6 -0.03 0.04 0.03 -0.02 0.06 0.04 0.01 0.03 0.01 15 1 0.24 -0.09 -0.25 0.21 -0.05 -0.22 -0.21 -0.35 -0.04 16 1 -0.10 -0.31 -0.13 -0.12 -0.32 -0.15 0.08 0.02 -0.06 34 35 36 A A A Frequencies -- 3279.9135 3291.7291 3293.2367 Red. masses -- 1.0770 1.0705 1.0703 Frc consts -- 6.8265 6.8339 6.8391 IR Inten -- 1.8327 9.5292 72.8887 Raman Activ -- 24.0651 150.4411 4.9051 Depolar (P) -- 0.7430 0.7497 0.7500 Depolar (U) -- 0.8526 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.63 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.01 0.03 -0.01 0.01 0.03 -0.01 -0.02 -0.04 0.01 4 1 0.06 0.02 0.05 0.09 0.03 0.08 -0.10 -0.03 -0.09 5 6 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.02 -0.04 0.01 6 1 0.06 -0.02 -0.05 -0.09 0.03 0.08 0.10 -0.03 -0.09 7 1 -0.20 0.33 -0.04 0.21 -0.35 0.04 -0.28 0.46 -0.06 8 1 -0.21 -0.34 0.04 -0.21 -0.35 0.04 0.28 0.46 -0.06 9 1 -0.12 0.20 0.03 -0.28 0.46 0.06 -0.22 0.35 0.05 10 6 0.01 -0.02 0.00 0.01 -0.04 -0.01 0.01 -0.03 -0.01 11 1 0.03 -0.01 0.02 0.11 -0.04 0.10 0.07 -0.02 0.06 12 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.01 0.02 0.00 -0.01 -0.04 -0.01 -0.01 -0.03 -0.01 15 1 -0.13 -0.21 -0.03 0.28 0.46 0.06 0.22 0.35 0.05 16 1 0.03 0.01 -0.02 -0.11 -0.04 0.10 -0.07 -0.02 0.06 37 38 39 A A A Frequencies -- 3306.8837 3309.0733 3417.5626 Red. masses -- 1.0835 1.0821 1.0979 Frc consts -- 6.9810 6.9812 7.5549 IR Inten -- 58.9022 0.1588 0.0008 Raman Activ -- 16.1592 546.9428 59.7786 Depolar (P) -- 0.6574 0.0905 0.6133 Depolar (U) -- 0.7933 0.1660 0.7603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 2 1 0.44 0.00 0.00 0.50 0.00 0.00 0.03 0.00 0.00 3 6 -0.01 -0.02 0.01 -0.01 -0.03 0.01 -0.04 -0.02 -0.03 4 1 -0.07 -0.02 -0.06 -0.09 -0.03 -0.08 0.35 0.08 0.34 5 6 -0.01 0.03 -0.01 -0.01 0.03 -0.01 -0.03 0.01 0.02 6 1 -0.07 0.02 0.06 -0.09 0.03 0.08 0.33 -0.07 -0.32 7 1 0.18 -0.29 0.04 0.19 -0.31 0.04 0.06 -0.11 0.02 8 1 0.17 0.29 -0.04 0.19 0.31 -0.04 0.07 0.12 -0.02 9 1 0.19 -0.32 -0.04 -0.17 0.28 0.04 -0.06 0.11 0.02 10 6 -0.01 0.03 0.01 0.01 -0.02 -0.01 0.03 -0.01 0.03 11 1 -0.08 0.02 -0.07 0.09 -0.03 0.07 -0.33 0.07 -0.32 12 6 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 13 1 0.50 0.00 0.00 -0.46 0.00 0.00 -0.03 0.00 0.00 14 6 -0.01 -0.03 -0.01 0.01 0.02 0.01 0.03 0.02 -0.03 15 1 0.19 0.31 0.04 -0.17 -0.27 -0.04 -0.07 -0.12 -0.02 16 1 -0.07 -0.02 0.06 0.08 0.03 -0.07 -0.35 -0.07 0.34 40 41 42 A A A Frequencies -- 3419.2738 3451.3149 3451.6848 Red. masses -- 1.0969 1.0953 1.0965 Frc consts -- 7.5556 7.6869 7.6969 IR Inten -- 0.2141 13.3607 15.3043 Raman Activ -- 22.7031 6.7030 20.3066 Depolar (P) -- 0.7498 0.7499 0.7500 Depolar (U) -- 0.8570 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.01 -0.03 0.03 0.01 0.03 0.03 0.01 0.03 4 1 0.33 0.07 0.32 -0.36 -0.08 -0.35 -0.33 -0.07 -0.31 5 6 0.03 -0.01 -0.03 0.03 -0.01 -0.03 -0.03 0.01 0.03 6 1 -0.35 0.08 0.34 -0.33 0.07 0.32 0.36 -0.08 -0.35 7 1 -0.07 0.11 -0.02 -0.05 0.08 -0.02 0.05 -0.10 0.02 8 1 0.06 0.11 -0.02 -0.05 -0.09 0.02 -0.05 -0.09 0.02 9 1 0.07 -0.11 -0.02 -0.05 0.08 0.02 0.05 -0.10 -0.02 10 6 -0.03 0.01 -0.03 0.03 -0.01 0.03 -0.03 0.01 -0.03 11 1 0.35 -0.08 0.34 -0.33 0.07 -0.32 0.36 -0.08 0.35 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.01 -0.03 0.03 0.01 -0.03 0.03 0.01 -0.03 15 1 -0.06 -0.10 -0.02 -0.05 -0.09 -0.02 -0.05 -0.09 -0.02 16 1 -0.33 -0.07 0.32 -0.37 -0.08 0.35 -0.33 -0.08 0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 363.71465 544.14313 731.73772 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23814 0.15917 0.11837 Rotational constants (GHZ): 4.96197 3.31667 2.46638 2 imaginary frequencies ignored. Zero-point vibrational energy 392901.8 (Joules/Mol) 93.90579 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 495.81 505.34 601.84 687.68 717.12 (Kelvin) 935.62 1027.25 1059.83 1195.74 1340.82 1375.58 1478.70 1500.21 1564.45 1585.38 1595.29 1613.59 1623.15 1660.03 1678.57 1892.03 1906.02 1989.44 1993.99 2265.60 2316.88 2385.76 2422.12 2435.00 2462.34 4718.38 4719.06 4736.06 4738.23 4757.86 4761.01 4917.10 4919.57 4965.67 4966.20 Zero-point correction= 0.149648 (Hartree/Particle) Thermal correction to Energy= 0.154744 Thermal correction to Enthalpy= 0.155688 Thermal correction to Gibbs Free Energy= 0.121355 Sum of electronic and zero-point Energies= -231.350347 Sum of electronic and thermal Energies= -231.345251 Sum of electronic and thermal Enthalpies= -231.344307 Sum of electronic and thermal Free Energies= -231.378640 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.103 20.350 72.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 95.326 14.389 6.657 Vibration 1 0.723 1.586 1.191 Vibration 2 0.728 1.573 1.161 Vibration 3 0.781 1.430 0.898 Vibration 4 0.834 1.299 0.716 Vibration 5 0.854 1.254 0.662 Q Log10(Q) Ln(Q) Total Bot 0.151586D-55 -55.819342 -128.528784 Total V=0 0.103275D+14 13.013996 29.965832 Vib (Bot) 0.380715D-68 -68.419400 -157.541491 Vib (Bot) 1 0.537255D+00 -0.269820 -0.621283 Vib (Bot) 2 0.524873D+00 -0.279946 -0.644599 Vib (Bot) 3 0.420316D+00 -0.376424 -0.866749 Vib (Bot) 4 0.350528D+00 -0.455278 -1.048315 Vib (Bot) 5 0.330205D+00 -0.481216 -1.108041 Vib (V=0) 0.259380D+01 0.413937 0.953125 Vib (V=0) 1 0.123392D+01 0.091288 0.210198 Vib (V=0) 2 0.122491D+01 0.088104 0.202866 Vib (V=0) 3 0.115320D+01 0.061903 0.142537 Vib (V=0) 4 0.111063D+01 0.045570 0.104928 Vib (V=0) 5 0.109920D+01 0.041075 0.094579 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136226D+06 5.134261 11.822073 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069021 0.000040286 -0.000036568 2 1 0.000002685 -0.000002206 0.000004149 3 6 -0.000028189 -0.002641827 0.000085209 4 1 -0.000007739 -0.000032922 0.000023079 5 6 -0.000101036 -0.001202014 0.002482370 6 1 0.000000924 -0.000012233 0.000005778 7 1 -0.000028852 -0.000012252 -0.000002666 8 1 0.000003515 0.000013770 0.000008569 9 1 -0.000004247 0.000008104 0.000003722 10 6 -0.000028512 0.002666694 -0.000152380 11 1 -0.000005355 0.000000952 -0.000002821 12 6 0.000019344 -0.000032034 0.000001714 13 1 0.000013042 0.000013282 0.000015167 14 6 0.000186138 0.001202885 -0.002459090 15 1 0.000036559 0.000001786 0.000027432 16 1 0.000010744 -0.000012271 -0.000003665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002666694 RMS 0.000781077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001331217 RMS 0.000247128 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 --- -0.01360 0.00715 0.00890 0.01019 0.01354 Eigenvalues --- 0.01574 0.01742 0.01857 0.01888 0.02247 Eigenvalues --- 0.02464 0.02904 0.03171 0.03279 0.03840 Eigenvalues --- 0.04841 0.05118 0.05895 0.07206 0.07418 Eigenvalues --- 0.07542 0.08761 0.09743 0.10934 0.13064 Eigenvalues --- 0.13979 0.23952 0.27800 0.30465 0.31878 Eigenvalues --- 0.36393 0.37796 0.38287 0.38571 0.38650 Eigenvalues --- 0.39135 0.40598 0.41561 0.41942 0.45415 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D13 R8 D51 D38 D16 1 0.26937 0.26012 0.24755 -0.24047 0.20736 D1 R9 D54 R10 D47 1 -0.20684 0.19961 -0.18176 0.17944 0.17901 Angle between quadratic step and forces= 68.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017426 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03670 0.00000 0.00000 0.00002 0.00002 2.03672 R2 2.64132 0.00010 0.00000 -0.00004 -0.00004 2.64129 R3 2.64140 -0.00007 0.00000 -0.00012 -0.00012 2.64128 R4 7.10537 0.00009 0.00000 -0.00025 -0.00025 7.10512 R5 2.01640 0.00017 0.00000 -0.00005 -0.00005 2.01635 R6 2.03730 0.00000 0.00000 0.00000 0.00000 2.03729 R7 4.15740 0.00133 0.00000 0.00000 0.00000 4.15740 R8 4.21012 0.00047 0.00000 -0.00036 -0.00036 4.20976 R9 4.20929 0.00051 0.00000 0.00046 0.00046 4.20975 R10 4.59889 0.00028 0.00000 0.00053 0.00053 4.59941 R11 2.01635 -0.00001 0.00000 0.00001 0.00001 2.01635 R12 2.03722 -0.00044 0.00000 0.00007 0.00007 2.03729 R13 4.15739 0.00133 0.00000 0.00000 0.00000 4.15739 R14 5.48462 0.00059 0.00000 -0.00038 -0.00038 5.48424 R15 5.48453 0.00062 0.00000 -0.00029 -0.00029 5.48424 R16 2.03729 0.00000 0.00000 0.00000 0.00000 2.03729 R17 2.01635 0.00009 0.00000 0.00000 0.00000 2.01635 R18 2.64152 -0.00018 0.00000 -0.00023 -0.00023 2.64129 R19 2.03671 0.00000 0.00000 0.00001 0.00001 2.03672 R20 2.64126 0.00002 0.00000 0.00002 0.00002 2.64128 R21 2.03740 -0.00057 0.00000 -0.00011 -0.00011 2.03729 R22 2.01630 0.00001 0.00000 0.00005 0.00005 2.01635 A1 2.06115 0.00003 0.00000 0.00001 0.00001 2.06116 A2 2.06112 -0.00010 0.00000 0.00003 0.00003 2.06116 A3 2.54032 0.00004 0.00000 0.00019 0.00019 2.54051 A4 2.16092 0.00007 0.00000 -0.00004 -0.00004 2.16087 A5 1.52347 -0.00013 0.00000 0.00006 0.00006 1.52353 A6 2.08751 0.00008 0.00000 -0.00011 -0.00011 2.08740 A7 2.05960 -0.00005 0.00000 0.00003 0.00003 2.05963 A8 1.76493 0.00012 0.00000 0.00012 0.00012 1.76505 A9 1.41066 0.00024 0.00000 0.00009 0.00009 1.41076 A10 1.97248 0.00008 0.00000 0.00003 0.00003 1.97252 A11 1.81640 -0.00040 0.00000 0.00025 0.00025 1.81664 A12 2.10648 0.00005 0.00000 -0.00028 -0.00028 2.10620 A13 2.02560 0.00001 0.00000 -0.00027 -0.00027 2.02532 A14 1.74879 0.00029 0.00000 -0.00025 -0.00025 1.74854 A15 2.08747 0.00002 0.00000 -0.00007 -0.00007 2.08740 A16 2.05956 0.00027 0.00000 0.00007 0.00007 2.05963 A17 1.76502 -0.00012 0.00000 0.00003 0.00003 1.76505 A18 1.97249 -0.00010 0.00000 0.00002 0.00002 1.97252 A19 1.35249 -0.00001 0.00000 0.00020 0.00020 1.35269 A20 1.35469 0.00003 0.00000 0.00014 0.00014 1.35483 A21 1.80037 -0.00017 0.00000 -0.00028 -0.00028 1.80009 A22 2.10608 0.00013 0.00000 0.00012 0.00012 2.10620 A23 1.76496 -0.00010 0.00000 0.00009 0.00009 1.76505 A24 2.02508 0.00011 0.00000 0.00025 0.00025 2.02532 A25 1.81688 -0.00039 0.00000 -0.00024 -0.00024 1.81664 A26 1.97257 0.00001 0.00000 -0.00005 -0.00005 1.97252 A27 2.05959 0.00002 0.00000 0.00004 0.00004 2.05963 A28 2.08744 0.00019 0.00000 -0.00005 -0.00005 2.08740 A29 2.41049 0.00014 0.00000 0.00024 0.00024 2.41073 A30 1.29443 -0.00011 0.00000 -0.00005 -0.00005 1.29438 A31 2.06125 -0.00017 0.00000 -0.00009 -0.00009 2.06116 A32 2.16096 0.00014 0.00000 -0.00009 -0.00009 2.16087 A33 2.06098 0.00003 0.00000 0.00018 0.00018 2.06116 A34 1.76492 0.00006 0.00000 0.00013 0.00013 1.76505 A35 1.35242 -0.00005 0.00000 0.00027 0.00027 1.35269 A36 2.05257 -0.00002 0.00000 0.00022 0.00022 2.05280 A37 1.80036 -0.00014 0.00000 -0.00027 -0.00027 1.80009 A38 1.35457 0.00000 0.00000 0.00026 0.00026 1.35483 A39 2.05971 0.00012 0.00000 -0.00008 -0.00008 2.05963 A40 2.08754 0.00002 0.00000 -0.00014 -0.00014 2.08740 A41 1.97240 -0.00006 0.00000 0.00012 0.00012 1.97252 A42 0.44466 0.00027 0.00000 0.00012 0.00012 0.44478 D1 2.19960 0.00016 0.00000 -0.00018 -0.00018 2.19942 D2 -0.31795 -0.00004 0.00000 -0.00010 -0.00010 -0.31806 D3 -2.65546 -0.00018 0.00000 0.00015 0.00015 -2.65531 D4 -2.32010 -0.00017 0.00000 0.00016 0.00016 -2.31994 D5 -0.94160 0.00016 0.00000 -0.00056 -0.00056 -0.94216 D6 2.82403 -0.00004 0.00000 -0.00049 -0.00049 2.82354 D7 0.48652 -0.00018 0.00000 -0.00023 -0.00023 0.48629 D8 0.82188 -0.00017 0.00000 -0.00022 -0.00022 0.82166 D9 -0.51574 0.00023 0.00000 -0.00056 -0.00056 -0.51630 D10 -3.03330 0.00003 0.00000 -0.00048 -0.00048 -3.03378 D11 0.91238 -0.00012 0.00000 -0.00022 -0.00022 0.91216 D12 1.24774 -0.00011 0.00000 -0.00022 -0.00022 1.24753 D13 2.19996 0.00002 0.00000 -0.00050 -0.00050 2.19945 D14 -0.31749 -0.00027 0.00000 -0.00054 -0.00054 -0.31804 D15 -2.65502 -0.00005 0.00000 -0.00027 -0.00027 -2.65529 D16 -0.94203 0.00002 0.00000 -0.00012 -0.00012 -0.94214 D17 2.82371 -0.00027 0.00000 -0.00016 -0.00016 2.82355 D18 0.48618 -0.00005 0.00000 0.00012 0.00012 0.48630 D19 -2.76042 0.00008 0.00000 0.00010 0.00010 -2.76033 D20 -0.31955 -0.00007 0.00000 0.00057 0.00057 -0.31898 D21 1.26296 -0.00008 0.00000 0.00042 0.00042 1.26338 D22 -2.47363 0.00007 0.00000 0.00035 0.00035 -2.47328 D23 -0.26118 -0.00015 0.00000 0.00021 0.00021 -0.26098 D24 2.67987 0.00001 0.00000 -0.00018 -0.00018 2.67970 D25 -1.29427 0.00004 0.00000 0.00006 0.00006 -1.29420 D26 0.37051 -0.00007 0.00000 -0.00011 -0.00011 0.37041 D27 2.67956 -0.00004 0.00000 0.00014 0.00014 2.67970 D28 2.56877 0.00009 0.00000 -0.00033 -0.00033 2.56844 D29 -1.71383 0.00003 0.00000 -0.00006 -0.00006 -1.71389 D30 -1.29426 -0.00009 0.00000 0.00005 0.00005 -1.29421 D31 0.76823 -0.00008 0.00000 -0.00008 -0.00008 0.76815 D32 0.76816 -0.00005 0.00000 -0.00001 -0.00001 0.76815 D33 2.83066 -0.00005 0.00000 -0.00014 -0.00014 2.83052 D34 -2.65506 -0.00020 0.00000 -0.00025 -0.00025 -2.65531 D35 0.48619 -0.00019 0.00000 0.00010 0.00010 0.48629 D36 -0.31809 -0.00010 0.00000 0.00004 0.00004 -0.31806 D37 2.82316 -0.00010 0.00000 0.00039 0.00039 2.82354 D38 2.19950 0.00026 0.00000 -0.00008 -0.00008 2.19942 D39 -0.94244 0.00027 0.00000 0.00027 0.00027 -0.94216 D40 1.24484 -0.00013 0.00000 -0.00011 -0.00011 1.24473 D41 1.40622 -0.00010 0.00000 -0.00010 -0.00010 1.40613 D42 -2.70084 -0.00022 0.00000 -0.00036 -0.00036 -2.70120 D43 -0.18323 -0.00010 0.00000 -0.00048 -0.00048 -0.18371 D44 0.48648 -0.00002 0.00000 -0.00018 -0.00018 0.48630 D45 0.64786 0.00000 0.00000 -0.00017 -0.00017 0.64769 D46 2.82398 -0.00012 0.00000 -0.00043 -0.00043 2.82355 D47 -0.94159 0.00000 0.00000 -0.00055 -0.00055 -0.94214 D48 -2.65545 -0.00002 0.00000 0.00017 0.00017 -2.65529 D49 -2.49407 0.00000 0.00000 0.00018 0.00018 -2.49389 D50 -0.31795 -0.00012 0.00000 -0.00008 -0.00008 -0.31803 D51 2.19966 0.00001 0.00000 -0.00020 -0.00020 2.19946 D52 -0.26878 -0.00001 0.00000 0.00040 0.00040 -0.26838 D53 -2.56480 0.00006 0.00000 0.00040 0.00040 -2.56440 D54 1.16142 -0.00007 0.00000 0.00060 0.00060 1.16202 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000753 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-6.117726D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0778 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3977 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.3978 -DE/DX = -0.0001 ! ! R4 R(1,15) 3.76 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.067 -DE/DX = 0.0002 ! ! R6 R(3,8) 1.0781 -DE/DX = 0.0 ! ! R7 R(3,10) 2.2 -DE/DX = 0.0013 ! ! R8 R(3,11) 2.2279 -DE/DX = 0.0005 ! ! R9 R(4,10) 2.2275 -DE/DX = 0.0005 ! ! R10 R(4,12) 2.4336 -DE/DX = 0.0003 ! ! R11 R(5,6) 1.067 -DE/DX = 0.0 ! ! R12 R(5,7) 1.078 -DE/DX = -0.0004 ! ! R13 R(5,14) 2.2 -DE/DX = 0.0013 ! ! R14 R(5,15) 2.9023 -DE/DX = 0.0006 ! ! R15 R(7,14) 2.9023 -DE/DX = 0.0006 ! ! R16 R(9,10) 1.0781 -DE/DX = 0.0 ! ! R17 R(10,11) 1.067 -DE/DX = 0.0001 ! ! R18 R(10,12) 1.3978 -DE/DX = -0.0002 ! ! R19 R(12,13) 1.0778 -DE/DX = 0.0 ! ! R20 R(12,14) 1.3977 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0781 -DE/DX = -0.0006 ! ! R22 R(14,16) 1.067 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.0949 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.0937 -DE/DX = -0.0001 ! ! A3 A(2,1,15) 145.5495 -DE/DX = 0.0 ! ! A4 A(3,1,5) 123.8114 -DE/DX = 0.0001 ! ! A5 A(3,1,15) 87.2883 -DE/DX = -0.0001 ! ! A6 A(1,3,4) 119.6054 -DE/DX = 0.0001 ! ! A7 A(1,3,8) 118.0066 -DE/DX = -0.0001 ! ! A8 A(1,3,10) 101.1231 -DE/DX = 0.0001 ! ! A9 A(1,3,11) 80.8251 -DE/DX = 0.0002 ! ! A10 A(4,3,8) 113.015 -DE/DX = 0.0001 ! ! A11 A(4,3,11) 104.0718 -DE/DX = -0.0004 ! ! A12 A(8,3,10) 120.6925 -DE/DX = 0.0001 ! ! A13 A(8,3,11) 116.0582 -DE/DX = 0.0 ! ! A14 A(3,4,12) 100.1984 -DE/DX = 0.0003 ! ! A15 A(1,5,6) 119.6034 -DE/DX = 0.0 ! ! A16 A(1,5,7) 118.0043 -DE/DX = 0.0003 ! ! A17 A(1,5,14) 101.1282 -DE/DX = -0.0001 ! ! A18 A(6,5,7) 113.0155 -DE/DX = -0.0001 ! ! A19 A(6,5,14) 77.4921 -DE/DX = 0.0 ! ! A20 A(6,5,15) 77.618 -DE/DX = 0.0 ! ! A21 A(7,5,15) 103.1537 -DE/DX = -0.0002 ! ! A22 A(3,10,9) 120.6692 -DE/DX = 0.0001 ! ! A23 A(3,10,12) 101.1248 -DE/DX = -0.0001 ! ! A24 A(4,10,9) 116.0284 -DE/DX = 0.0001 ! ! A25 A(4,10,11) 104.0998 -DE/DX = -0.0004 ! ! A26 A(9,10,11) 113.0197 -DE/DX = 0.0 ! ! A27 A(9,10,12) 118.006 -DE/DX = 0.0 ! ! A28 A(11,10,12) 119.6015 -DE/DX = 0.0002 ! ! A29 A(4,12,13) 138.1108 -DE/DX = 0.0001 ! ! A30 A(4,12,14) 74.1654 -DE/DX = -0.0001 ! ! A31 A(10,12,13) 118.1009 -DE/DX = -0.0002 ! ! A32 A(10,12,14) 123.8139 -DE/DX = 0.0001 ! ! A33 A(13,12,14) 118.0852 -DE/DX = 0.0 ! ! A34 A(5,14,12) 101.1224 -DE/DX = 0.0001 ! ! A35 A(5,14,16) 77.4877 -DE/DX = -0.0001 ! ! A36 A(7,14,12) 117.6038 -DE/DX = 0.0 ! ! A37 A(7,14,15) 103.1532 -DE/DX = -0.0001 ! ! A38 A(7,14,16) 77.6111 -DE/DX = 0.0 ! ! A39 A(12,14,15) 118.0128 -DE/DX = 0.0001 ! ! A40 A(12,14,16) 119.6071 -DE/DX = 0.0 ! ! A41 A(15,14,16) 113.0099 -DE/DX = -0.0001 ! ! A42 A(1,15,14) 25.4772 -DE/DX = 0.0003 ! ! D1 D(2,1,3,4) 126.028 -DE/DX = 0.0002 ! ! D2 D(2,1,3,8) -18.2174 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) -152.1468 -DE/DX = -0.0002 ! ! D4 D(2,1,3,11) -132.9319 -DE/DX = -0.0002 ! ! D5 D(5,1,3,4) -53.9496 -DE/DX = 0.0002 ! ! D6 D(5,1,3,8) 161.8049 -DE/DX = 0.0 ! ! D7 D(5,1,3,10) 27.8756 -DE/DX = -0.0002 ! ! D8 D(5,1,3,11) 47.0905 -DE/DX = -0.0002 ! ! D9 D(15,1,3,4) -29.5496 -DE/DX = 0.0002 ! ! D10 D(15,1,3,8) -173.7951 -DE/DX = 0.0 ! ! D11 D(15,1,3,10) 52.2755 -DE/DX = -0.0001 ! ! D12 D(15,1,3,11) 71.4905 -DE/DX = -0.0001 ! ! D13 D(2,1,5,6) 126.0481 -DE/DX = 0.0 ! ! D14 D(2,1,5,7) -18.1909 -DE/DX = -0.0003 ! ! D15 D(2,1,5,14) -152.1215 -DE/DX = -0.0001 ! ! D16 D(3,1,5,6) -53.9742 -DE/DX = 0.0 ! ! D17 D(3,1,5,7) 161.7867 -DE/DX = -0.0003 ! ! D18 D(3,1,5,14) 27.8561 -DE/DX = 0.0 ! ! D19 D(2,1,15,14) -158.1606 -DE/DX = 0.0001 ! ! D20 D(3,1,15,14) -18.3089 -DE/DX = -0.0001 ! ! D21 D(1,3,4,12) 72.3621 -DE/DX = -0.0001 ! ! D22 D(8,3,4,12) -141.7283 -DE/DX = 0.0001 ! ! D23 D(11,3,4,12) -14.9647 -DE/DX = -0.0002 ! ! D24 D(1,3,10,9) 153.5454 -DE/DX = 0.0 ! ! D25 D(1,3,10,12) -74.156 -DE/DX = 0.0 ! ! D26 D(8,3,10,9) 21.2289 -DE/DX = -0.0001 ! ! D27 D(8,3,10,12) 153.5274 -DE/DX = 0.0 ! ! D28 D(3,4,12,13) 147.1798 -DE/DX = 0.0001 ! ! D29 D(3,4,12,14) -98.1951 -DE/DX = 0.0 ! ! D30 D(1,5,14,12) -74.1559 -DE/DX = -0.0001 ! ! D31 D(1,5,14,16) 44.0166 -DE/DX = -0.0001 ! ! D32 D(6,5,14,12) 44.0124 -DE/DX = -0.0001 ! ! D33 D(6,5,14,16) 162.1849 -DE/DX = 0.0 ! ! D34 D(3,10,12,13) -152.1238 -DE/DX = -0.0002 ! ! D35 D(3,10,12,14) 27.8566 -DE/DX = -0.0002 ! ! D36 D(9,10,12,13) -18.2255 -DE/DX = -0.0001 ! ! D37 D(9,10,12,14) 161.755 -DE/DX = -0.0001 ! ! D38 D(11,10,12,13) 126.0219 -DE/DX = 0.0003 ! ! D39 D(11,10,12,14) -53.9976 -DE/DX = 0.0003 ! ! D40 D(4,12,14,5) 71.3242 -DE/DX = -0.0001 ! ! D41 D(4,12,14,7) 80.5706 -DE/DX = -0.0001 ! ! D42 D(4,12,14,15) -154.7469 -DE/DX = -0.0002 ! ! D43 D(4,12,14,16) -10.4984 -DE/DX = -0.0001 ! ! D44 D(10,12,14,5) 27.8734 -DE/DX = 0.0 ! ! D45 D(10,12,14,7) 37.1198 -DE/DX = 0.0 ! ! D46 D(10,12,14,15) 161.8023 -DE/DX = -0.0001 ! ! D47 D(10,12,14,16) -53.9492 -DE/DX = 0.0 ! ! D48 D(13,12,14,5) -152.1461 -DE/DX = 0.0 ! ! D49 D(13,12,14,7) -142.8998 -DE/DX = 0.0 ! ! D50 D(13,12,14,15) -18.2173 -DE/DX = -0.0001 ! ! D51 D(13,12,14,16) 126.0312 -DE/DX = 0.0 ! ! D52 D(7,14,15,1) -15.4 -DE/DX = 0.0 ! ! D53 D(12,14,15,1) -146.9525 -DE/DX = 0.0001 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 12 21:59:50 2010.