Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74399/Gau-20845.inp -scrdir=/home/scan-user-1/run/74399/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20846. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4015738.cx1b/rwf ---------------------------------------------------- # opt=(calcall,qst2) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,10=4,18=20,27=202,38=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,27=202/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4/5=5,16=3/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,27=202/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -6.32933 0.11479 4.36511 C -6.22476 0.63253 3.14068 C -7.05051 0.22576 1.95108 C -5.93287 -0.28852 1.0112 C -4.73002 -0.05527 1.88368 C -3.90072 -1.00273 2.32277 H -5.697 0.44689 5.18433 H -5.47807 1.40754 2.95621 H -4.55157 0.98121 2.17707 H -4.03836 -2.04976 2.05894 H -3.05014 -0.77105 2.95845 H -7.05691 -0.66079 4.59737 H -7.5973 1.06737 1.50157 H -7.79702 -0.54358 2.18854 H -6.06217 -1.34186 0.72962 H -5.90013 0.28643 0.07434 ----------------------------- anti-Ci QST2 TS Calc modified ----------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -10.50776 -0.44339 1.95108 C -9.68201 -0.03662 3.14068 C -9.78658 -0.55436 4.36511 C -7.35796 -1.67188 2.32277 C -8.18727 -0.72442 1.88368 C -9.39012 -0.95766 1.0112 H -11.05455 0.39823 1.50157 H -8.93531 0.73839 2.95621 H -8.00882 0.31207 2.17707 H -9.51942 -2.01101 0.72962 H -9.35738 -0.38272 0.07434 H -11.25427 -1.21272 2.18854 H -9.15425 -0.22225 5.18433 H -10.51415 -1.32993 4.59737 H -7.49561 -2.71891 2.05894 H -6.50739 -1.4402 2.95845 Iteration 1 RMS(Cart)= 0.08549137 RMS(Int)= 0.94126379 Iteration 2 RMS(Cart)= 0.06264901 RMS(Int)= 0.92671201 Iteration 3 RMS(Cart)= 0.06133483 RMS(Int)= 0.91796531 Iteration 4 RMS(Cart)= 0.05674934 RMS(Int)= 0.91351302 Iteration 5 RMS(Cart)= 0.05261392 RMS(Int)= 0.91128115 Iteration 6 RMS(Cart)= 0.04843916 RMS(Int)= 0.91035748 Iteration 7 RMS(Cart)= 0.04382448 RMS(Int)= 0.91021362 Iteration 8 RMS(Cart)= 0.03902884 RMS(Int)= 0.91037662 Iteration 9 RMS(Cart)= 0.03008433 RMS(Int)= 0.91096696 Iteration 10 RMS(Cart)= 0.00672520 RMS(Int)= 0.91128619 Iteration 11 RMS(Cart)= 0.00372913 RMS(Int)= 0.91146093 Iteration 12 RMS(Cart)= 0.00241372 RMS(Int)= 0.91157939 Iteration 13 RMS(Cart)= 0.00164436 RMS(Int)= 0.91166537 Iteration 14 RMS(Cart)= 0.00115083 RMS(Int)= 0.91172875 Iteration 15 RMS(Cart)= 0.00081901 RMS(Int)= 0.91177550 Iteration 16 RMS(Cart)= 0.00058918 RMS(Int)= 0.91180991 Iteration 17 RMS(Cart)= 0.00042682 RMS(Int)= 0.91183518 Iteration 18 RMS(Cart)= 0.00031059 RMS(Int)= 0.91185372 Iteration 19 RMS(Cart)= 0.00022667 RMS(Int)= 0.91186730 Iteration 20 RMS(Cart)= 0.00016572 RMS(Int)= 0.91187725 Iteration 21 RMS(Cart)= 0.00012130 RMS(Int)= 0.91188453 Iteration 22 RMS(Cart)= 0.00008885 RMS(Int)= 0.91188987 Iteration 23 RMS(Cart)= 0.00006512 RMS(Int)= 0.91189378 Iteration 24 RMS(Cart)= 0.00004774 RMS(Int)= 0.91189664 Iteration 25 RMS(Cart)= 0.00003500 RMS(Int)= 0.91189874 Iteration 26 RMS(Cart)= 0.00002567 RMS(Int)= 0.91190028 Iteration 27 RMS(Cart)= 0.00001882 RMS(Int)= 0.91190141 Iteration 28 RMS(Cart)= 0.00001380 RMS(Int)= 0.91190223 Iteration 29 RMS(Cart)= 0.00001012 RMS(Int)= 0.91190284 Iteration 30 RMS(Cart)= 0.00000743 RMS(Int)= 0.91190328 Iteration 31 RMS(Cart)= 0.00000545 RMS(Int)= 0.91190361 Iteration 32 RMS(Cart)= 0.00000399 RMS(Int)= 0.91190385 Iteration 33 RMS(Cart)= 0.00000293 RMS(Int)= 0.91190402 Iteration 34 RMS(Cart)= 0.00000215 RMS(Int)= 0.91190415 Iteration 35 RMS(Cart)= 0.00000158 RMS(Int)= 0.91190424 Iteration 36 RMS(Cart)= 0.00000116 RMS(Int)= 0.91190431 Iteration 37 RMS(Cart)= 0.00000085 RMS(Int)= 0.91190436 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.91190440 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.91190443 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.91190445 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.91190446 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91190447 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.91190448 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.91190449 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91190449 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91190449 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5199 2.6767 0.1612 0.1567 0.9718 2 6.3575 4.6740 -1.7159 -1.6835 0.9811 3 2.0538 2.0660 0.0121 0.0121 1.0000 4 2.0570 2.0659 0.0090 0.0090 5 2.8424 2.6853 -0.1612 -0.1571 0.9743 6 2.0634 2.0634 0.0000 0.0000 7 2.9257 4.6092 1.7159 1.6835 0.9811 8 2.0781 2.0660 -0.0121 -0.0121 1.0000 9 2.0749 2.0659 -0.0090 -0.0090 10 2.8424 2.6853 -0.1612 -0.1571 0.9743 11 2.0749 2.0659 -0.0090 -0.0090 12 2.0781 2.0660 -0.0121 -0.0121 1.0000 13 2.5199 2.6767 0.1612 0.1567 0.9718 14 2.0634 2.0634 0.0000 0.0000 15 2.0570 2.0659 0.0090 0.0090 16 2.0538 2.0660 0.0121 0.0121 1.0000 17 1.0644 1.4302 0.3405 0.3658 1.0745 18 2.1268 2.1814 -0.0781 0.0545 -0.6981 19 2.1235 2.0631 -0.0751 -0.0604 0.8042 20 1.7103 1.0624 0.1171 -0.6479 -5.5352 21 1.9556 1.9336 0.0076 -0.0220 22 2.0328 1.9641 -0.0857 -0.0688 0.8024 23 2.1873 2.1567 0.0000 -0.0305 24 2.0764 2.0553 -0.0285 -0.0211 0.7394 25 2.0195 2.0592 0.0285 0.0398 1.3964 26 1.7453 1.4429 -0.3405 -0.3025 0.8884 27 1.9706 2.0854 0.0781 0.1148 1.4698 28 1.9733 2.0835 0.0751 0.1102 1.4676 29 1.9444 1.7930 -0.1171 -0.1515 1.2940 30 1.9707 1.9512 -0.0076 -0.0195 31 1.8615 1.9885 0.0857 0.1271 1.4831 32 1.7453 1.4429 -0.3405 -0.3025 0.8884 33 1.9707 1.9512 -0.0076 -0.0195 34 1.9444 1.7930 -0.1171 -0.1515 1.2940 35 1.9733 2.0835 0.0751 0.1102 1.4676 36 1.9706 2.0854 0.0781 0.1148 1.4698 37 1.8615 1.9885 0.0857 0.1271 1.4831 38 2.1873 2.1567 0.0000 -0.0305 39 2.0195 2.0592 0.0285 0.0398 1.3964 40 2.0764 2.0553 -0.0285 -0.0211 0.7394 41 1.0644 1.4302 0.3405 0.3658 1.0745 42 1.9556 1.9336 0.0076 -0.0220 43 1.7103 1.0624 0.1171 -0.6479 -5.5352 44 2.1235 2.0631 -0.0751 -0.0604 0.8042 45 2.1268 2.1814 -0.0781 0.0545 -0.6981 46 2.0328 1.9641 -0.0857 -0.0688 0.8024 47 1.7210 1.8220 -1.8955 0.1010 -0.0533 48 -1.4060 -1.1507 1.2317 0.2553 0.2073 49 3.1337 2.6188 -0.4942 -0.5150 1.0420 50 0.0067 -0.3539 -0.5086 -0.3606 0.7091 51 -0.0127 -0.0860 0.0213 -0.0733 -3.4379 52 -3.1397 -3.0586 0.0069 0.0811 53 0.0000 0.0000 0.0000 0.0000 54 -2.0076 -2.0453 2.0547 -0.0377 -0.0183 55 2.1313 2.4064 -2.1092 0.2751 -0.1304 56 -2.1313 -2.4064 2.1092 -0.2751 -0.1304 57 2.1443 1.8315 -2.1193 -0.3128 0.1476 58 0.0000 0.0000 0.0000 0.0000 59 2.0076 2.0453 -2.0547 0.0377 -0.0183 60 0.0000 0.0000 0.0000 0.0000 61 -2.1443 -1.8315 2.1193 0.3128 0.1476 62 -2.0700 -1.8286 1.8955 0.2414 0.1274 63 2.1453 2.7003 0.4942 0.5550 1.1230 64 0.0299 0.1075 -0.0213 0.0776 -3.6406 65 1.0574 1.1438 -1.2317 0.0863 -0.0701 66 -1.0105 -0.6106 0.5086 0.3999 0.7863 67 -3.1259 3.0798 -0.0069 6.2057 68 0.0000 0.0000 0.0000 0.0000 69 2.1017 2.0728 -2.0547 -0.0289 0.0141 70 -2.0871 -2.0711 2.1092 0.0160 0.0076 71 2.0871 2.0711 -2.1092 -0.0160 0.0076 72 -2.0943 -2.1392 2.1193 -0.0449 -0.0212 73 0.0000 0.0000 0.0000 0.0000 74 -2.1017 -2.0728 2.0547 0.0289 0.0141 75 0.0000 0.0000 0.0000 0.0000 76 2.0943 2.1392 -2.1193 0.0449 -0.0212 77 2.0700 1.8286 -1.8955 -0.2414 0.1274 78 -1.0574 -1.1438 1.2317 -0.0863 -0.0701 79 -0.0299 -0.1075 0.0213 -0.0776 -3.6406 80 3.1259 -3.0798 0.0069 -6.2057 81 -2.1453 -2.7003 -0.4942 -0.5550 1.1230 82 1.0105 0.6106 -0.5086 -0.3999 0.7863 83 -1.7210 -1.8220 1.8955 -0.1010 -0.0533 84 0.0127 0.0860 -0.0213 0.0733 -3.4379 85 -3.1337 -2.6188 0.4942 0.5150 1.0420 86 1.4060 1.1507 -1.2317 -0.2553 0.2073 87 3.1397 3.0586 -0.0069 -0.0811 88 -0.0067 0.3539 0.5086 0.3606 0.7091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4164 1.3335 1.5042 calculate D2E/DX2 analyti! ! R2 R(1,6) 2.4734 3.3642 1.5482 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0933 1.0868 1.0997 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.0932 1.0885 1.098 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.421 1.5042 1.3335 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.0919 1.0919 1.0919 calculate D2E/DX2 analyti! ! R7 R(3,4) 2.4391 1.5482 3.3642 calculate D2E/DX2 analyti! ! R8 R(3,13) 1.0933 1.0997 1.0868 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.0932 1.098 1.0885 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.421 1.5042 1.3335 calculate D2E/DX2 analyti! ! R11 R(4,15) 1.0932 1.098 1.0885 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.0933 1.0997 1.0868 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.4164 1.3335 1.5042 calculate D2E/DX2 analyti! ! R14 R(5,9) 1.0919 1.0919 1.0919 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.0932 1.0885 1.098 calculate D2E/DX2 analyti! ! R16 R(6,11) 1.0933 1.0868 1.0997 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 81.9452 60.9838 100.0 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 124.9836 121.8594 112.9091 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 118.206 121.6669 113.0601 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 60.8731 97.995 111.4081 calculate D2E/DX2 analyti! ! A5 A(6,1,12) 110.787 112.0477 112.9141 calculate D2E/DX2 analyti! ! A6 A(7,1,12) 112.5337 116.4731 106.6539 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 123.5702 125.3202 125.3202 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 117.7626 118.9689 115.706 calculate D2E/DX2 analyti! ! A9 A(3,2,8) 117.9841 115.706 118.9689 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 82.6696 100.0 60.9838 calculate D2E/DX2 analyti! ! A11 A(2,3,13) 119.4865 112.9091 121.8594 calculate D2E/DX2 analyti! ! A12 A(2,3,14) 119.376 113.0601 121.6669 calculate D2E/DX2 analyti! ! A13 A(4,3,13) 102.7298 111.4081 97.995 calculate D2E/DX2 analyti! ! A14 A(4,3,14) 111.7968 112.9141 112.0477 calculate D2E/DX2 analyti! ! A15 A(13,3,14) 113.9355 106.6539 116.4731 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 82.6696 100.0 60.9838 calculate D2E/DX2 analyti! ! A17 A(3,4,15) 111.7968 112.9141 112.0477 calculate D2E/DX2 analyti! ! A18 A(3,4,16) 102.7298 111.4081 97.995 calculate D2E/DX2 analyti! ! A19 A(5,4,15) 119.376 113.0601 121.6669 calculate D2E/DX2 analyti! ! A20 A(5,4,16) 119.4865 112.9091 121.8594 calculate D2E/DX2 analyti! ! A21 A(15,4,16) 113.9355 106.6539 116.4731 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 123.5702 125.3202 125.3202 calculate D2E/DX2 analyti! ! A23 A(4,5,9) 117.9841 115.706 118.9689 calculate D2E/DX2 analyti! ! A24 A(6,5,9) 117.7626 118.9689 115.706 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 81.9452 60.9838 100.0 calculate D2E/DX2 analyti! ! A26 A(1,6,10) 110.787 112.0477 112.9141 calculate D2E/DX2 analyti! ! A27 A(1,6,11) 60.8731 97.995 111.4081 calculate D2E/DX2 analyti! ! A28 A(5,6,10) 118.206 121.6669 113.0601 calculate D2E/DX2 analyti! ! A29 A(5,6,11) 124.9836 121.8594 112.9091 calculate D2E/DX2 analyti! ! A30 A(10,6,11) 112.5337 116.4731 106.6539 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 104.3932 98.6072 -118.6013 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -65.9283 -80.5563 60.5865 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) 150.0434 179.5484 122.9159 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) -20.2781 0.3848 -57.8962 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) -4.9258 -0.7281 1.7139 calculate D2E/DX2 analyti! ! D6 D(12,1,2,8) -175.2474 -179.8917 -179.0983 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D8 D(2,1,6,10) -117.1853 -115.0276 120.4209 calculate D2E/DX2 analyti! ! D9 D(2,1,6,11) 137.8793 122.1148 -119.584 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) -137.8793 -122.1148 119.584 calculate D2E/DX2 analyti! ! D11 D(7,1,6,10) 104.9355 122.8575 -119.9951 calculate D2E/DX2 analyti! ! D12 D(7,1,6,11) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D13 D(12,1,6,5) 117.1853 115.0276 -120.4209 calculate D2E/DX2 analyti! ! D14 D(12,1,6,10) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D15 D(12,1,6,11) -104.9355 -122.8575 119.9951 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) -104.7694 -118.6013 98.6072 calculate D2E/DX2 analyti! ! D17 D(1,2,3,13) 154.716 122.9159 179.5484 calculate D2E/DX2 analyti! ! D18 D(1,2,3,14) 6.159 1.7139 -0.7281 calculate D2E/DX2 analyti! ! D19 D(8,2,3,4) 65.5322 60.5865 -80.5563 calculate D2E/DX2 analyti! ! D20 D(8,2,3,13) -34.9824 -57.8962 0.3848 calculate D2E/DX2 analyti! ! D21 D(8,2,3,14) 176.4605 -179.0983 -179.8917 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D23 D(2,3,4,15) 118.7649 120.4209 -115.0276 calculate D2E/DX2 analyti! ! D24 D(2,3,4,16) -118.6671 -119.584 122.1148 calculate D2E/DX2 analyti! ! D25 D(13,3,4,5) 118.6671 119.584 -122.1148 calculate D2E/DX2 analyti! ! D26 D(13,3,4,15) -122.568 -119.9951 122.8575 calculate D2E/DX2 analyti! ! D27 D(13,3,4,16) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D28 D(14,3,4,5) -118.7649 -120.4209 115.0276 calculate D2E/DX2 analyti! ! D29 D(14,3,4,15) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D30 D(14,3,4,16) 122.568 119.9951 -122.8575 calculate D2E/DX2 analyti! ! D31 D(3,4,5,6) 104.7694 118.6013 -98.6072 calculate D2E/DX2 analyti! ! D32 D(3,4,5,9) -65.5322 -60.5865 80.5563 calculate D2E/DX2 analyti! ! D33 D(15,4,5,6) -6.159 -1.7139 0.7281 calculate D2E/DX2 analyti! ! D34 D(15,4,5,9) -176.4605 179.0983 179.8917 calculate D2E/DX2 analyti! ! D35 D(16,4,5,6) -154.716 -122.9159 -179.5484 calculate D2E/DX2 analyti! ! D36 D(16,4,5,9) 34.9824 57.8962 -0.3848 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -104.3932 -98.6072 118.6013 calculate D2E/DX2 analyti! ! D38 D(4,5,6,10) 4.9258 0.7281 -1.7139 calculate D2E/DX2 analyti! ! D39 D(4,5,6,11) -150.0434 -179.5484 -122.9159 calculate D2E/DX2 analyti! ! D40 D(9,5,6,1) 65.9283 80.5563 -60.5865 calculate D2E/DX2 analyti! ! D41 D(9,5,6,10) 175.2474 179.8917 179.0983 calculate D2E/DX2 analyti! ! D42 D(9,5,6,11) 20.2781 -0.3848 57.8962 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -5.934491 -0.049127 4.190590 2 6 0 -6.268688 0.716976 3.047064 3 6 0 -7.369425 0.422290 2.198050 4 6 0 -5.608684 -0.387909 0.717357 5 6 0 -4.769718 0.027231 1.786507 6 6 0 -4.148976 -0.870725 2.689064 7 1 0 -4.923271 -0.176465 4.586158 8 1 0 -5.556726 1.476570 2.717890 9 1 0 -4.724020 1.093403 2.017626 10 1 0 -4.257664 -1.943303 2.507602 11 1 0 -3.906061 -0.644530 3.730737 12 1 0 -6.603340 -0.863949 4.480196 13 1 0 -7.826900 1.224011 1.612205 14 1 0 -8.063706 -0.374703 2.477231 15 1 0 -5.716883 -1.454585 0.503673 16 1 0 -5.718342 0.253766 -0.160985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416423 0.000000 3 C 2.500297 1.421016 0.000000 4 C 3.504892 2.661562 2.439074 0.000000 5 C 2.672478 2.076454 2.661562 1.421016 0.000000 6 C 2.473392 2.672478 3.504892 2.500297 1.416423 7 H 1.093277 2.230963 3.470625 3.934733 2.811248 8 H 2.153904 1.091892 2.160467 2.735162 1.894054 9 H 2.737222 1.894054 2.735162 2.160467 1.091892 10 H 3.038437 3.378213 3.921085 2.729375 2.159903 11 H 2.163446 2.811248 3.934733 3.470625 2.230963 12 H 1.093236 2.159903 2.729375 3.921085 3.378213 13 H 3.442407 2.178056 1.093277 2.884358 3.287708 14 H 2.752300 2.176824 1.093236 3.020672 3.389543 15 H 3.951711 3.389543 3.020672 1.093236 2.176824 16 H 4.367455 3.287708 2.884358 1.093277 2.178056 6 7 8 9 10 6 C 0.000000 7 H 2.163446 0.000000 8 H 2.737222 2.573755 0.000000 9 H 2.153904 2.872215 1.153511 0.000000 10 H 1.093236 2.808050 3.664330 3.111133 0.000000 11 H 1.093277 1.409095 2.872215 2.573755 1.818377 12 H 3.038437 1.818377 3.111133 3.664330 3.249358 13 H 4.367455 4.385977 2.537718 3.131979 4.855210 14 H 3.951711 3.788034 3.125711 3.676965 4.116720 15 H 2.752300 4.350873 3.676965 3.125711 2.526638 16 H 3.442407 4.832453 3.131979 2.537718 3.752605 11 12 13 14 15 11 H 0.000000 12 H 2.808050 0.000000 13 H 4.832453 3.752605 0.000000 14 H 4.350873 2.526638 1.833094 0.000000 15 H 3.788035 4.116720 3.585510 3.250946 0.000000 16 H 4.385977 4.855210 2.920889 3.585510 1.833094 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736031 1.025287 1.236696 2 6 0 -0.405151 0.210078 1.038227 3 6 0 -0.405151 -1.199324 1.219537 4 6 0 -0.405151 -1.199324 -1.219537 5 6 0 -0.405151 0.210078 -1.038227 6 6 0 0.736031 1.025287 -1.236696 7 1 0 0.940115 1.958252 0.704547 8 1 0 -1.282783 0.667280 0.576755 9 1 0 -1.282783 0.667280 -0.576755 10 1 0 1.644472 0.556919 -1.624679 11 1 0 0.940115 1.958252 -0.704547 12 1 0 1.644472 0.556919 1.624679 13 1 0 -1.340838 -1.710899 1.460445 14 1 0 0.484666 -1.687797 1.625473 15 1 0 0.484666 -1.687797 -1.625473 16 1 0 -1.340838 -1.710899 -1.460445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3114002 3.8301680 2.3500983 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 227.6264621809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687580. SCF Done: E(RHF) = -231.402516332 A.U. after 13 cycles Convg = 0.7526D-08 -V/T = 2.0023 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.98D+01 6.54D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.94D+00 3.98D-01. 27 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 2.15D-01 7.14D-02. 27 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.99D-03 8.76D-03. 27 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.56D-05 6.96D-04. 27 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.14D-07 6.86D-05. 25 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 6.79D-10 3.42D-06. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 4.10D-12 2.34D-07. 3 vectors produced by pass 8 Test12= 4.34D-15 3.70D-09 XBig12= 2.31D-14 2.04D-08. Inverted reduced A of dimension 194 with in-core refinement. Isotropic polarizability for W= 0.000000 82.51 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 -- -11.19379 -11.19299 -11.18264 -11.18140 -11.17304 Alpha occ. eigenvalues -- -11.17213 -1.11352 -1.02075 -0.93997 -0.87558 Alpha occ. eigenvalues -- -0.83539 -0.71390 -0.69115 -0.60494 -0.60082 Alpha occ. eigenvalues -- -0.57200 -0.57087 -0.54921 -0.49767 -0.47167 Alpha occ. eigenvalues -- -0.44141 -0.27570 -0.26800 Alpha virt. eigenvalues -- 0.07537 0.13197 0.23848 0.27386 0.30108 Alpha virt. eigenvalues -- 0.31120 0.32348 0.33562 0.34998 0.35101 Alpha virt. eigenvalues -- 0.37272 0.47910 0.49628 0.50824 0.53364 Alpha virt. eigenvalues -- 0.61243 0.62145 0.84650 0.85701 0.92116 Alpha virt. eigenvalues -- 0.96291 0.99118 1.02104 1.04091 1.04934 Alpha virt. eigenvalues -- 1.05015 1.05127 1.09684 1.12610 1.21220 Alpha virt. eigenvalues -- 1.21729 1.24902 1.27971 1.29048 1.30598 Alpha virt. eigenvalues -- 1.31494 1.34566 1.36273 1.37106 1.39748 Alpha virt. eigenvalues -- 1.43670 1.46630 1.58211 1.59061 1.68558 Alpha virt. eigenvalues -- 1.74083 1.74568 2.02299 2.09381 2.36885 Alpha virt. eigenvalues -- 2.98527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.312922 0.511944 -0.075908 -0.008567 -0.043676 -0.059666 2 C 0.511944 5.756762 0.375832 -0.035248 -0.414242 -0.043676 3 C -0.075908 0.375832 5.257057 0.134530 -0.035248 -0.008567 4 C -0.008567 -0.035248 0.134530 5.257057 0.375832 -0.075908 5 C -0.043676 -0.414242 -0.035248 0.375832 5.756762 0.511944 6 C -0.059666 -0.043676 -0.008567 -0.075908 0.511944 5.312922 7 H 0.392221 -0.051404 0.002395 -0.000031 0.004054 -0.016600 8 H -0.042547 0.432566 -0.043444 0.000392 -0.061745 0.002231 9 H 0.002231 -0.061745 0.000392 -0.043444 0.432566 -0.042547 10 H 0.001352 0.000773 -0.000015 0.000097 -0.054374 0.392838 11 H -0.016600 0.004054 -0.000031 0.002395 -0.051404 0.392221 12 H 0.392838 -0.054374 0.000097 -0.000015 0.000773 0.001352 13 H 0.002330 -0.048589 0.383714 -0.006446 0.000332 0.000025 14 H 0.000538 -0.050666 0.391808 -0.001277 0.000685 0.000124 15 H 0.000124 0.000685 -0.001277 0.391808 -0.050666 0.000538 16 H 0.000025 0.000332 -0.006446 0.383714 -0.048589 0.002330 7 8 9 10 11 12 1 C 0.392221 -0.042547 0.002231 0.001352 -0.016600 0.392838 2 C -0.051404 0.432566 -0.061745 0.000773 0.004054 -0.054374 3 C 0.002395 -0.043444 0.000392 -0.000015 -0.000031 0.000097 4 C -0.000031 0.000392 -0.043444 0.000097 0.002395 -0.000015 5 C 0.004054 -0.061745 0.432566 -0.054374 -0.051404 0.000773 6 C -0.016600 0.002231 -0.042547 0.392838 0.392221 0.001352 7 H 0.510390 0.000182 0.000372 0.000885 -0.010896 -0.028852 8 H 0.000182 0.499058 -0.028510 -0.000152 0.000372 0.002045 9 H 0.000372 -0.028510 0.499058 0.002045 0.000182 -0.000152 10 H 0.000885 -0.000152 0.002045 0.481647 -0.028852 -0.000482 11 H -0.010896 0.000372 0.000182 -0.028852 0.510390 0.000885 12 H -0.028852 0.002045 -0.000152 -0.000482 0.000885 0.481647 13 H -0.000047 -0.001442 0.000115 0.000001 0.000000 0.000033 14 H 0.000057 0.001949 -0.000086 -0.000014 -0.000003 0.001783 15 H -0.000003 -0.000086 0.001949 0.001783 0.000057 -0.000014 16 H 0.000000 0.000115 -0.001442 0.000033 -0.000047 0.000001 13 14 15 16 1 C 0.002330 0.000538 0.000124 0.000025 2 C -0.048589 -0.050666 0.000685 0.000332 3 C 0.383714 0.391808 -0.001277 -0.006446 4 C -0.006446 -0.001277 0.391808 0.383714 5 C 0.000332 0.000685 -0.050666 -0.048589 6 C 0.000025 0.000124 0.000538 0.002330 7 H -0.000047 0.000057 -0.000003 0.000000 8 H -0.001442 0.001949 -0.000086 0.000115 9 H 0.000115 -0.000086 0.001949 -0.001442 10 H 0.000001 -0.000014 0.001783 0.000033 11 H 0.000000 -0.000003 0.000057 -0.000047 12 H 0.000033 0.001783 -0.000014 0.000001 13 H 0.480843 -0.024213 0.000025 0.000143 14 H -0.024213 0.463880 -0.000145 0.000025 15 H 0.000025 -0.000145 0.463880 -0.024213 16 H 0.000143 0.000025 -0.024213 0.480843 Mulliken atomic charges: 1 1 C -0.369561 2 C -0.323004 3 C -0.374891 4 C -0.374891 5 C -0.323004 6 C -0.369561 7 H 0.197275 8 H 0.239016 9 H 0.239016 10 H 0.202435 11 H 0.197275 12 H 0.202435 13 H 0.213175 14 H 0.215555 15 H 0.215555 16 H 0.213175 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030149 2 C -0.083989 3 C 0.053839 4 C 0.053839 5 C -0.083989 6 C 0.030149 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.167436 2 C -0.141674 3 C 0.201115 4 C 0.201115 5 C -0.141674 6 C -0.167436 7 H 0.108981 8 H 0.036521 9 H 0.036521 10 H 0.039306 11 H 0.108981 12 H 0.039306 13 H -0.048777 14 H -0.028036 15 H -0.028036 16 H -0.048777 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019149 2 C -0.105153 3 C 0.124303 4 C 0.124303 5 C -0.105153 6 C -0.019149 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 595.6412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0896 Y= -0.5588 Z= 0.0000 Tot= 0.5660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0125 YY= -38.4603 ZZ= -45.9149 XY= 0.9202 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1167 YY= 1.6689 ZZ= -5.7857 XY= 0.9202 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2827 YYY= -0.9436 ZZZ= 0.0000 XYY= 1.2413 XXY= -0.5098 XXZ= 0.0000 XZZ= 3.6632 YZZ= -12.6268 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.4993 YYYY= -290.5030 ZZZZ= -427.5872 XXXY= -48.9516 XXXZ= 0.0000 YYYX= -46.8429 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.3128 XXZZ= -84.8763 YYZZ= -116.5341 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.6941 N-N= 2.276264621809D+02 E-N=-9.926449378852D+02 KE= 2.308640371300D+02 Symmetry A' KE= 1.147356992755D+02 Symmetry A" KE= 1.161283378545D+02 Exact polarizability: 62.460 22.689 82.548 0.000 0.000 102.512 Approx polarizability: 62.934 26.055 88.068 0.000 0.000 83.322 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 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 -0.029942888 0.009573101 -0.047499901 2 6 -0.063058917 0.008840301 0.119462089 3 6 0.014389065 0.004023316 -0.001467784 4 6 0.000035143 0.010628221 0.010603128 5 6 0.111609558 -0.071532766 -0.027425144 6 6 -0.035776418 0.012257378 -0.042594202 7 1 -0.037591338 0.032745307 0.016951479 8 1 -0.066141359 0.010692868 0.048843880 9 1 0.050733018 -0.043086454 -0.049441479 10 1 0.001525370 0.011846637 -0.001338690 11 1 0.032149940 0.000654110 -0.041697361 12 1 0.004443713 0.010503772 -0.003792868 13 1 0.011442366 -0.011658156 0.001173124 14 1 0.013431986 0.005694483 -0.004981844 15 1 -0.002202946 0.012888840 0.008166332 16 1 -0.005046293 -0.004070959 0.015039241 ------------------------------------------------------------------- Cartesian Forces: Max 0.119462089 RMS 0.036568097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.151933057 RMS 0.036931598 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.09568 -0.06032 -0.02828 -0.00503 -0.00455 Eigenvalues --- 0.01106 0.01653 0.02077 0.02796 0.02888 Eigenvalues --- 0.02942 0.03377 0.03513 0.03685 0.05511 Eigenvalues --- 0.06078 0.06109 0.06590 0.06997 0.07111 Eigenvalues --- 0.07353 0.09680 0.10790 0.11518 0.12952 Eigenvalues --- 0.13785 0.15150 0.28795 0.31821 0.32206 Eigenvalues --- 0.33689 0.35055 0.35137 0.35253 0.35598 Eigenvalues --- 0.35638 0.35802 0.35840 0.37892 0.39930 Eigenvalues --- 0.44762 0.708531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A24 A8 A23 A9 A16 1 -0.30901 0.30901 0.30186 -0.30186 0.21542 A10 A25 A1 D22 D7 1 -0.21542 -0.21355 0.21355 0.20195 0.18821 QST in optimization variable space. Eigenvectors 1 and 22 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04753 -0.04753 0.16271 0.09680 2 R2 -0.51978 0.51978 0.00000 -0.06032 3 R3 0.00388 -0.00388 -0.01224 -0.02828 4 R4 0.00286 -0.00286 0.00490 -0.00503 5 R5 -0.04789 0.04789 0.00000 -0.00455 6 R6 0.00000 0.00000 0.00000 0.01106 7 R7 0.51978 -0.51978 0.00000 0.01653 8 R8 -0.00388 0.00388 0.00234 0.02077 9 R9 -0.00286 0.00286 0.00000 0.02796 10 R10 -0.04789 0.04789 0.00000 0.02888 11 R11 -0.00286 0.00286 -0.00148 0.02942 12 R12 -0.00388 0.00388 0.01335 0.03377 13 R13 0.04753 -0.04753 0.00000 0.03513 14 R14 0.00000 0.00000 0.00000 0.03685 15 R15 0.00286 -0.00286 0.00954 0.05511 16 R16 0.00388 -0.00388 0.00000 0.06078 17 A1 0.05602 -0.05602 -0.00195 0.06109 18 A2 -0.01012 0.01012 0.00000 0.06590 19 A3 -0.02680 0.02680 -0.00215 0.06997 20 A4 -0.20697 0.20697 0.00000 0.07111 21 A5 0.07583 -0.07583 -0.00082 0.07353 22 A6 -0.00759 0.00759 0.00000 -0.09568 23 A7 0.00382 -0.00382 -0.01113 0.10790 24 A8 -0.01746 0.01746 -0.00474 0.11518 25 A9 0.00932 -0.00932 0.00000 0.12952 26 A10 -0.14421 0.14421 0.00000 0.13785 27 A11 0.02300 -0.02300 0.02230 0.15150 28 A12 0.03958 -0.03958 0.01166 0.28795 29 A13 -0.09418 0.09418 0.00000 0.31821 30 A14 0.07707 -0.07707 0.01955 0.32206 31 A15 0.02207 -0.02207 0.00000 0.33689 32 A16 -0.14421 0.14421 0.00000 0.35055 33 A17 0.07707 -0.07707 0.00000 0.35137 34 A18 -0.09418 0.09418 -0.00162 0.35253 35 A19 0.03958 -0.03958 -0.00307 0.35598 36 A20 0.02300 -0.02300 0.00000 0.35638 37 A21 0.02207 -0.02207 0.00000 0.35802 38 A22 0.00382 -0.00382 -0.01019 0.35840 39 A23 0.00932 -0.00932 -0.02573 0.37892 40 A24 -0.01746 0.01746 0.00000 0.39930 41 A25 0.05602 -0.05602 -0.03583 0.44762 42 A26 0.07583 -0.07583 0.14037 0.70853 43 A27 -0.20697 0.20697 0.000001000.00000 44 A28 -0.02680 0.02680 0.000001000.00000 45 A29 -0.01012 0.01012 0.000001000.00000 46 A30 -0.00759 0.00759 0.000001000.00000 47 D1 0.13978 -0.13978 0.000001000.00000 48 D2 0.16939 -0.16939 0.000001000.00000 49 D3 -0.10039 0.10039 0.000001000.00000 50 D4 -0.07078 0.07078 0.000001000.00000 51 D5 0.02565 -0.02565 0.000001000.00000 52 D6 0.05526 -0.05526 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00612 -0.00612 0.000001000.00000 55 D9 0.10161 -0.10161 0.000001000.00000 56 D10 -0.10161 0.10161 0.000001000.00000 57 D11 -0.09549 0.09549 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00612 0.00612 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.09549 -0.09549 0.000001000.00000 62 D16 -0.03563 0.03563 0.000001000.00000 63 D17 0.15269 -0.15269 0.000001000.00000 64 D18 -0.02373 0.02373 0.000001000.00000 65 D19 -0.06772 0.06772 0.000001000.00000 66 D20 0.12060 -0.12060 0.000001000.00000 67 D21 -0.05582 0.05582 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00727 0.00727 0.000001000.00000 70 D24 0.00122 -0.00122 0.000001000.00000 71 D25 -0.00122 0.00122 0.000001000.00000 72 D26 -0.00849 0.00849 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00727 -0.00727 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00849 -0.00849 0.000001000.00000 77 D31 0.03563 -0.03563 0.000001000.00000 78 D32 0.06772 -0.06772 0.000001000.00000 79 D33 0.02373 -0.02373 0.000001000.00000 80 D34 0.05582 -0.05582 0.000001000.00000 81 D35 -0.15269 0.15269 0.000001000.00000 82 D36 -0.12060 0.12060 0.000001000.00000 83 D37 -0.13978 0.13978 0.000001000.00000 84 D38 -0.02565 0.02565 0.000001000.00000 85 D39 0.10039 -0.10039 0.000001000.00000 86 D40 -0.16939 0.16939 0.000001000.00000 87 D41 -0.05526 0.05526 0.000001000.00000 88 D42 0.07078 -0.07078 0.000001000.00000 RFO step: Lambda0=2.181579475D-01 Lambda=-6.03201776D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.220 Iteration 1 RMS(Cart)= 0.04696548 RMS(Int)= 0.00122496 Iteration 2 RMS(Cart)= 0.00149664 RMS(Int)= 0.00052462 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00052462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052462 ClnCor: largest displacement from symmetrization is 2.32D-01 for atom 9. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67665 -0.09247 0.00000 0.01088 0.01105 2.68770 R2 4.67403 0.15193 0.00000 -0.17624 -0.17590 4.49813 R3 2.06599 -0.03245 0.00000 -0.00137 -0.00137 2.06462 R4 2.06592 -0.01155 0.00000 -0.00438 -0.00438 2.06153 R5 2.68533 -0.03452 0.00000 -0.02451 -0.02429 2.66104 R6 2.06338 -0.05041 0.00000 0.01271 0.01271 2.07609 R7 4.60918 0.06005 0.00000 0.19038 0.19004 4.79922 R8 2.06599 -0.01397 0.00000 -0.00455 -0.00455 2.06144 R9 2.06592 -0.01395 0.00000 -0.00568 -0.00568 2.06023 R10 2.68533 -0.03452 0.00000 -0.03430 -0.03441 2.65093 R11 2.06592 -0.01395 0.00000 -0.00337 -0.00337 2.06255 R12 2.06599 -0.01397 0.00000 -0.00564 -0.00564 2.06035 R13 2.67665 -0.09247 0.00000 0.00309 0.00285 2.67950 R14 2.06338 -0.05041 0.00000 -0.01522 -0.01522 2.04816 R15 2.06592 -0.01155 0.00000 -0.00185 -0.00185 2.06407 R16 2.06599 -0.03245 0.00000 -0.00443 -0.00443 2.06157 A1 1.43021 0.03025 0.00000 0.05486 0.05577 1.48599 A2 2.18137 0.02571 0.00000 0.00967 0.00972 2.19109 A3 2.06308 -0.00182 0.00000 -0.00341 -0.00332 2.05977 A4 1.06244 0.04148 0.00000 -0.01713 -0.01761 1.04483 A5 1.93360 -0.04830 0.00000 -0.02488 -0.02485 1.90875 A6 1.96408 -0.01047 0.00000 0.00325 0.00289 1.96698 A7 2.15671 0.04180 0.00000 -0.03687 -0.03727 2.11943 A8 2.05534 -0.02098 0.00000 0.01399 0.01373 2.06907 A9 2.05921 -0.02244 0.00000 0.01687 0.01674 2.07595 A10 1.44286 0.05056 0.00000 -0.01933 -0.01873 1.42412 A11 2.08543 -0.00468 0.00000 -0.00226 -0.00296 2.08247 A12 2.08350 -0.01121 0.00000 0.02050 0.01985 2.10335 A13 1.79297 0.01310 0.00000 -0.02393 -0.02405 1.76893 A14 1.95122 -0.05364 0.00000 -0.01544 -0.01560 1.93562 A15 1.98855 0.01012 0.00000 0.01229 0.01172 2.00027 A16 1.44286 0.05056 0.00000 -0.05915 -0.05893 1.38392 A17 1.95122 -0.05364 0.00000 0.03350 0.03316 1.98438 A18 1.79297 0.01310 0.00000 -0.04275 -0.04146 1.75152 A19 2.08350 -0.01121 0.00000 0.00526 0.00544 2.08894 A20 2.08543 -0.00468 0.00000 0.02325 0.02054 2.10598 A21 1.98855 0.01012 0.00000 0.00822 0.00788 1.99643 A22 2.15671 0.04180 0.00000 0.01218 0.01216 2.16887 A23 2.05921 -0.02244 0.00000 -0.00254 -0.00248 2.05673 A24 2.05534 -0.02098 0.00000 -0.01119 -0.01127 2.04408 A25 1.43021 0.03025 0.00000 0.00818 0.00874 1.43896 A26 1.93360 -0.04830 0.00000 0.04374 0.04368 1.97728 A27 1.06244 0.04148 0.00000 -0.05213 -0.05208 1.01035 A28 2.06308 -0.00182 0.00000 -0.00952 -0.01013 2.05296 A29 2.18137 0.02571 0.00000 -0.00002 -0.00081 2.18056 A30 1.96408 -0.01047 0.00000 0.00362 0.00482 1.96890 D1 1.82201 -0.07135 0.00000 -0.01821 -0.01732 1.80469 D2 -1.15067 -0.05742 0.00000 0.02207 0.02274 -1.12793 D3 2.61875 0.00222 0.00000 0.00874 0.00904 2.62779 D4 -0.35392 0.01615 0.00000 0.04902 0.04909 -0.30483 D5 -0.08597 -0.03213 0.00000 -0.01828 -0.01823 -0.10420 D6 -3.05864 -0.01820 0.00000 0.02200 0.02183 -3.03682 D7 0.00000 0.00000 0.00000 -0.03089 -0.03083 -0.03083 D8 -2.04527 -0.00703 0.00000 -0.02517 -0.02555 -2.07082 D9 2.40645 -0.02787 0.00000 0.00413 0.00494 2.41139 D10 -2.40645 0.02787 0.00000 -0.00456 -0.00461 -2.41106 D11 1.83147 0.02083 0.00000 0.00117 0.00067 1.83213 D12 0.00000 0.00000 0.00000 0.03046 0.03116 0.03116 D13 2.04527 0.00703 0.00000 -0.01601 -0.01624 2.02902 D14 0.00000 0.00000 0.00000 -0.01028 -0.01096 -0.01096 D15 -1.83147 -0.02083 0.00000 0.01901 0.01953 -1.81194 D16 -1.82857 0.06102 0.00000 0.05230 0.05263 -1.77594 D17 2.70030 0.01798 0.00000 0.09040 0.09039 2.79070 D18 0.10749 0.02644 0.00000 0.02544 0.02533 0.13282 D19 1.14375 0.04721 0.00000 0.01167 0.01212 1.15588 D20 -0.61056 0.00417 0.00000 0.04976 0.04989 -0.56067 D21 3.07982 0.01264 0.00000 -0.01520 -0.01518 3.06464 D22 0.00000 0.00000 0.00000 0.03705 0.03774 0.03774 D23 2.07284 0.00349 0.00000 0.02236 0.02212 2.09496 D24 -2.07113 -0.00436 0.00000 0.02329 0.02245 -2.04869 D25 2.07113 0.00436 0.00000 0.03167 0.03256 2.10369 D26 -2.13921 0.00785 0.00000 0.01698 0.01694 -2.12228 D27 0.00000 0.00000 0.00000 0.01791 0.01727 0.01727 D28 -2.07284 -0.00349 0.00000 0.02349 0.02427 -2.04857 D29 0.00000 0.00000 0.00000 0.00880 0.00865 0.00865 D30 2.13921 -0.00785 0.00000 0.00973 0.00898 2.14819 D31 1.82857 -0.06102 0.00000 0.02311 0.02307 1.85164 D32 -1.14375 -0.04721 0.00000 0.03521 0.03516 -1.10859 D33 -0.10749 -0.02644 0.00000 0.01692 0.01683 -0.09066 D34 -3.07982 -0.01264 0.00000 0.02902 0.02893 -3.05089 D35 -2.70030 -0.01798 0.00000 -0.05922 -0.05972 -2.76003 D36 0.61056 -0.00417 0.00000 -0.04712 -0.04763 0.56293 D37 -1.82201 0.07135 0.00000 -0.06232 -0.06248 -1.88448 D38 0.08597 0.03213 0.00000 -0.00878 -0.00904 0.07693 D39 -2.61875 -0.00222 0.00000 0.00703 0.00660 -2.61215 D40 1.15067 0.05742 0.00000 -0.07362 -0.07372 1.07695 D41 3.05864 0.01820 0.00000 -0.02008 -0.02028 3.03836 D42 0.35392 -0.01615 0.00000 -0.00427 -0.00464 0.34928 Item Value Threshold Converged? Maximum Force 0.151933 0.000450 NO RMS Force 0.036932 0.000300 NO Maximum Displacement 0.177671 0.001800 NO RMS Displacement 0.047124 0.001200 NO Predicted change in Energy= 2.759022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.897444 -0.056396 4.151473 2 6 0 -6.266208 0.758299 3.045520 3 6 0 -7.382122 0.448066 2.244635 4 6 0 -5.562587 -0.408969 0.693973 5 6 0 -4.794735 0.007547 1.791603 6 6 0 -4.182134 -0.874028 2.717923 7 1 0 -4.881836 -0.189237 4.531686 8 1 0 -5.558515 1.523348 2.697910 9 1 0 -4.801256 1.061797 2.043035 10 1 0 -4.257132 -1.946050 2.522546 11 1 0 -4.000080 -0.647492 3.769434 12 1 0 -6.560771 -0.877578 4.426709 13 1 0 -7.834657 1.229932 1.633171 14 1 0 -8.061295 -0.355921 2.529115 15 1 0 -5.646281 -1.472936 0.465406 16 1 0 -5.709842 0.248566 -0.163175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422268 0.000000 3 C 2.468761 1.408164 0.000000 4 C 3.491525 2.717972 2.539639 0.000000 5 C 2.605579 2.073926 2.663431 1.402809 0.000000 6 C 2.380310 2.667429 3.494547 2.493653 1.417930 7 H 1.092551 2.241205 3.447925 3.903812 2.748520 8 H 2.173317 1.098618 2.165002 2.783816 1.924163 9 H 2.626308 1.800880 2.660484 2.136059 1.083837 10 H 2.985769 3.409309 3.946465 2.722226 2.154028 11 H 2.023694 2.763265 3.868264 3.457859 2.229881 12 H 1.090916 2.161144 2.682051 3.892209 3.293344 13 H 3.427722 2.162684 1.090867 2.954723 3.280313 14 H 2.721031 2.174971 1.090229 3.100662 3.368449 15 H 3.956862 3.466945 3.141504 1.091455 2.162350 16 H 4.329478 3.296224 2.938344 1.090292 2.171788 6 7 8 9 10 6 C 0.000000 7 H 2.061130 0.000000 8 H 2.764459 2.598764 0.000000 9 H 2.141543 2.786568 1.102420 0.000000 10 H 1.092258 2.741037 3.709591 3.094050 0.000000 11 H 1.090935 1.252405 2.879137 2.558126 1.818532 12 H 2.928802 1.817596 3.123733 3.541041 3.173991 13 H 4.352501 4.374309 2.529938 3.065580 4.865854 14 H 3.918160 3.761254 3.134334 3.588043 4.123131 15 H 2.752499 4.332077 3.737579 3.102878 2.526934 16 H 3.448888 4.787377 3.135886 2.520761 3.760292 11 12 13 14 15 11 H 0.000000 12 H 2.653693 0.000000 13 H 4.774131 3.724009 0.000000 14 H 4.256392 2.474785 1.835486 0.000000 15 H 3.782584 4.108853 3.668537 3.367330 0.000000 16 H 4.380824 4.802012 2.950386 3.625350 1.833772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] 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 -1.160951 1.261937 0.157409 2 6 0 -1.059780 -0.010845 -0.469199 3 6 0 -1.278279 -1.202341 0.248800 4 6 0 1.260555 -1.252886 0.209588 5 6 0 1.013854 -0.038860 -0.448557 6 6 0 1.219096 1.239161 0.130288 7 1 0 -0.607094 2.158115 -0.132029 8 1 0 -0.615172 -0.068430 -1.472180 9 1 0 0.484433 -0.073891 -1.393645 10 1 0 1.662739 1.278114 1.127629 11 1 0 0.644934 2.134456 -0.112454 12 1 0 -1.510572 1.298321 1.190143 13 1 0 -1.519670 -2.116849 -0.294704 14 1 0 -1.650943 -1.171094 1.272882 15 1 0 1.714782 -1.247189 1.202018 16 1 0 1.429592 -2.168545 -0.357626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3723495 3.8264014 2.3650225 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 228.5954329553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.374896490 A.U. after 17 cycles Convg = 0.6894D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.77D+01 7.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D+00 3.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-04 3.27D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-06 1.94D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-09 1.28D-05. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-11 8.98D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-14 4.85D-08. 2 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-16 2.92D-09. Inverted reduced A of dimension 325 with in-core refinement. Isotropic polarizability for W= 0.000000 84.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.022177797 0.004866895 -0.037785124 2 6 -0.078474635 0.011108803 0.102495585 3 6 0.013131379 0.017914256 0.013020839 4 6 0.016966150 0.005540860 0.009943415 5 6 0.100984853 -0.066844261 -0.045598049 6 6 -0.036489726 -0.002394902 -0.034257247 7 1 -0.048545180 0.040212295 0.028538761 8 1 -0.072587056 0.016123026 0.055829704 9 1 0.059934279 -0.044670077 -0.055426563 10 1 0.002363019 0.010661277 -0.000840728 11 1 0.046897328 -0.003985811 -0.049710647 12 1 0.003433446 0.010404178 -0.003021675 13 1 0.010419729 -0.011969175 -0.000715983 14 1 0.012871969 0.004667918 -0.004156574 15 1 -0.003139364 0.011385032 0.007093865 16 1 -0.005588394 -0.003020313 0.014590422 ------------------------------------------------------------------- Cartesian Forces: Max 0.102495585 RMS 0.037359699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.175538321 RMS 0.040658189 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.13211 -0.07240 -0.03765 -0.01175 -0.00721 Eigenvalues --- 0.00886 0.01423 0.02080 0.02502 0.02730 Eigenvalues --- 0.02849 0.03007 0.03120 0.03625 0.05260 Eigenvalues --- 0.05946 0.06191 0.06316 0.06899 0.07094 Eigenvalues --- 0.07407 0.10115 0.12330 0.13150 0.13824 Eigenvalues --- 0.14153 0.17490 0.27647 0.30646 0.32897 Eigenvalues --- 0.33364 0.35322 0.35652 0.35774 0.35932 Eigenvalues --- 0.36192 0.36255 0.36387 0.40217 0.42241 Eigenvalues --- 0.46733 0.761171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A23 A9 A24 A8 A10 1 0.31418 -0.31363 -0.30899 0.29673 -0.23032 A16 D7 A25 A1 D22 1 0.22673 0.21248 -0.19191 0.18830 0.16734 QST in optimization variable space. Eigenvectors 1 and 26 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04636 0.04636 -0.18686 0.14153 2 R2 -0.50788 -0.50788 -0.00703 -0.07240 3 R3 0.00350 0.00350 -0.01255 -0.03765 4 R4 0.00216 0.00216 -0.00079 -0.01175 5 R5 -0.04827 -0.04827 0.00478 -0.00721 6 R6 0.00158 0.00158 -0.00126 0.00886 7 R7 0.50963 0.50963 -0.00045 0.01423 8 R8 -0.00423 -0.00423 0.00189 0.02080 9 R9 -0.00341 -0.00341 0.00035 0.02502 10 R10 -0.04606 -0.04606 0.00069 0.02730 11 R11 -0.00312 -0.00312 -0.00164 0.02849 12 R12 -0.00437 -0.00437 -0.00932 0.03007 13 R13 0.04557 0.04557 0.00768 0.03120 14 R14 -0.00189 -0.00189 -0.00015 0.03625 15 R15 0.00247 0.00247 0.01070 0.05260 16 R16 0.00312 0.00312 0.00146 0.05946 17 A1 0.04639 0.04639 0.00065 0.06191 18 A2 -0.01262 -0.01262 0.00018 0.06316 19 A3 -0.02393 -0.02393 0.00172 0.06899 20 A4 -0.20203 -0.20203 0.00127 0.07094 21 A5 0.08509 0.08509 -0.00010 0.07407 22 A6 -0.00191 -0.00191 -0.00771 0.10115 23 A7 0.00303 0.00303 0.00066 0.12330 24 A8 -0.01929 -0.01929 0.00782 0.13150 25 A9 0.01067 0.01067 -0.00566 0.13824 26 A10 -0.14858 -0.14858 -0.00001 -0.13211 27 A11 0.01727 0.01727 0.03063 0.17490 28 A12 0.03901 0.03901 -0.01385 0.27647 29 A13 -0.09998 -0.09998 0.00639 0.30646 30 A14 0.08710 0.08710 0.01592 0.32897 31 A15 0.01838 0.01838 -0.00757 0.33364 32 A16 -0.15387 -0.15387 -0.00145 0.35322 33 A17 0.09260 0.09260 -0.00060 0.35652 34 A18 -0.09893 -0.09893 -0.00233 0.35774 35 A19 0.04015 0.04015 -0.00408 0.35932 36 A20 0.01466 0.01466 -0.00150 0.36192 37 A21 0.01840 0.01840 -0.00211 0.36255 38 A22 0.01339 0.01339 -0.00902 0.36387 39 A23 0.00575 0.00575 -0.03849 0.40217 40 A24 -0.02298 -0.02298 -0.00353 0.42241 41 A25 0.04776 0.04776 -0.02633 0.46733 42 A26 0.08937 0.08937 0.15231 0.76117 43 A27 -0.19935 -0.19935 0.000001000.00000 44 A28 -0.03112 -0.03112 0.000001000.00000 45 A29 -0.01689 -0.01689 0.000001000.00000 46 A30 0.00430 0.00430 0.000001000.00000 47 D1 0.15150 0.15150 0.000001000.00000 48 D2 0.18107 0.18107 0.000001000.00000 49 D3 -0.08371 -0.08371 0.000001000.00000 50 D4 -0.05415 -0.05415 0.000001000.00000 51 D5 0.03231 0.03231 0.000001000.00000 52 D6 0.06188 0.06188 0.000001000.00000 53 D7 -0.01031 -0.01031 0.000001000.00000 54 D8 -0.00242 -0.00242 0.000001000.00000 55 D9 0.09976 0.09976 0.000001000.00000 56 D10 -0.09782 -0.09782 0.000001000.00000 57 D11 -0.08993 -0.08993 0.000001000.00000 58 D12 0.01225 0.01225 0.000001000.00000 59 D13 -0.01168 -0.01168 0.000001000.00000 60 D14 -0.00378 -0.00378 0.000001000.00000 61 D15 0.09840 0.09840 0.000001000.00000 62 D16 -0.04566 -0.04566 0.000001000.00000 63 D17 0.15147 0.15147 0.000001000.00000 64 D18 -0.02759 -0.02759 0.000001000.00000 65 D19 -0.07883 -0.07883 0.000001000.00000 66 D20 0.11829 0.11829 0.000001000.00000 67 D21 -0.06077 -0.06077 0.000001000.00000 68 D22 0.00831 0.00831 0.000001000.00000 69 D23 -0.00716 -0.00716 0.000001000.00000 70 D24 -0.00211 -0.00211 0.000001000.00000 71 D25 0.00986 0.00986 0.000001000.00000 72 D26 -0.00561 -0.00561 0.000001000.00000 73 D27 -0.00056 -0.00056 0.000001000.00000 74 D28 0.01524 0.01524 0.000001000.00000 75 D29 -0.00023 -0.00023 0.000001000.00000 76 D30 0.00482 0.00482 0.000001000.00000 77 D31 0.05840 0.05840 0.000001000.00000 78 D32 0.08632 0.08632 0.000001000.00000 79 D33 0.03383 0.03383 0.000001000.00000 80 D34 0.06174 0.06174 0.000001000.00000 81 D35 -0.14800 -0.14800 0.000001000.00000 82 D36 -0.12008 -0.12008 0.000001000.00000 83 D37 -0.15913 -0.15913 0.000001000.00000 84 D38 -0.03588 -0.03588 0.000001000.00000 85 D39 0.07937 0.07937 0.000001000.00000 86 D40 -0.18417 -0.18417 0.000001000.00000 87 D41 -0.06091 -0.06091 0.000001000.00000 88 D42 0.05434 0.05434 0.000001000.00000 RFO step: Lambda0=2.705743552D-01 Lambda=-7.41262668D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.201 Iteration 1 RMS(Cart)= 0.04464258 RMS(Int)= 0.00104361 Iteration 2 RMS(Cart)= 0.00129516 RMS(Int)= 0.00041952 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00041952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68770 -0.07409 0.00000 0.01275 0.01263 2.70033 R2 4.49813 0.17554 0.00000 -0.17999 -0.17964 4.31849 R3 2.06462 -0.04008 0.00000 -0.00445 -0.00445 2.06017 R4 2.06153 -0.01068 0.00000 -0.00159 -0.00159 2.05995 R5 2.66104 -0.04788 0.00000 -0.03699 -0.03705 2.62399 R6 2.07609 -0.05320 0.00000 -0.01446 -0.01446 2.06163 R7 4.79922 0.08046 0.00000 0.19461 0.19426 4.99348 R8 2.06144 -0.01250 0.00000 -0.00457 -0.00457 2.05687 R9 2.06023 -0.01255 0.00000 -0.00273 -0.00273 2.05751 R10 2.65093 -0.04789 0.00000 -0.03279 -0.03259 2.61834 R11 2.06255 -0.01234 0.00000 -0.00439 -0.00439 2.05816 R12 2.06035 -0.01254 0.00000 -0.00375 -0.00375 2.05660 R13 2.67950 -0.07507 0.00000 0.02259 0.02266 2.70216 R14 2.04816 -0.05667 0.00000 0.01305 0.01305 2.06120 R15 2.06407 -0.01048 0.00000 -0.00391 -0.00391 2.06015 R16 2.06157 -0.04092 0.00000 -0.00017 -0.00017 2.06140 A1 1.48599 0.03708 0.00000 0.01015 0.01046 1.49645 A2 2.19109 0.03297 0.00000 0.00055 0.00008 2.19117 A3 2.05977 -0.00249 0.00000 -0.00707 -0.00757 2.05219 A4 1.04483 0.05353 0.00000 -0.04478 -0.04479 1.00003 A5 1.90875 -0.05587 0.00000 0.03818 0.03814 1.94689 A6 1.96698 -0.01349 0.00000 0.00402 0.00491 1.97189 A7 2.11943 0.04215 0.00000 0.00733 0.00736 2.12680 A8 2.06907 -0.01896 0.00000 -0.01797 -0.01807 2.05100 A9 2.07595 -0.02520 0.00000 0.00842 0.00842 2.08437 A10 1.42412 0.05600 0.00000 -0.05289 -0.05298 1.37114 A11 2.08247 -0.00462 0.00000 0.02011 0.01796 2.10043 A12 2.10335 -0.01061 0.00000 0.00392 0.00402 2.10737 A13 1.76893 0.01593 0.00000 -0.03845 -0.03725 1.73168 A14 1.93562 -0.06149 0.00000 0.02850 0.02828 1.96390 A15 2.00027 0.01008 0.00000 0.00586 0.00552 2.00579 A16 1.38392 0.05215 0.00000 -0.03567 -0.03556 1.34837 A17 1.98438 -0.05651 0.00000 -0.00565 -0.00554 1.97884 A18 1.75152 0.01339 0.00000 -0.01901 -0.01894 1.73257 A19 2.08894 -0.01301 0.00000 0.02379 0.02317 2.11211 A20 2.10598 -0.00153 0.00000 -0.00492 -0.00587 2.10011 A21 1.99643 0.00988 0.00000 0.00811 0.00764 2.00407 A22 2.16887 0.04765 0.00000 -0.02403 -0.02408 2.14479 A23 2.05673 -0.02728 0.00000 0.00582 0.00581 2.06253 A24 2.04408 -0.02167 0.00000 0.01485 0.01469 2.05877 A25 1.43896 0.03338 0.00000 0.04884 0.04936 1.48832 A26 1.97728 -0.05031 0.00000 -0.01377 -0.01363 1.96365 A27 1.01035 0.05074 0.00000 -0.01328 -0.01358 0.99677 A28 2.05296 -0.00400 0.00000 -0.00740 -0.00757 2.04539 A29 2.18056 0.03761 0.00000 0.01246 0.01236 2.19292 A30 1.96890 -0.01582 0.00000 0.00735 0.00718 1.97608 D1 1.80469 -0.08106 0.00000 0.05619 0.05633 1.86102 D2 -1.12793 -0.06676 0.00000 0.06753 0.06760 -1.06033 D3 2.62779 0.01018 0.00000 0.00131 0.00157 2.62936 D4 -0.30483 0.02448 0.00000 0.01265 0.01284 -0.29198 D5 -0.10420 -0.03711 0.00000 0.00805 0.00827 -0.09592 D6 -3.03682 -0.02281 0.00000 0.01939 0.01955 -3.01727 D7 -0.03083 -0.00015 0.00000 0.01416 0.01405 -0.01679 D8 -2.07082 -0.00615 0.00000 0.00291 0.00289 -2.06793 D9 2.41139 -0.02922 0.00000 -0.00961 -0.00959 2.40180 D10 -2.41106 0.02843 0.00000 -0.00994 -0.01046 -2.42152 D11 1.83213 0.02242 0.00000 -0.02119 -0.02161 1.81052 D12 0.03116 -0.00065 0.00000 -0.03371 -0.03409 -0.00293 D13 2.02902 0.00522 0.00000 0.01369 0.01402 2.04305 D14 -0.01096 -0.00079 0.00000 0.00243 0.00287 -0.00810 D15 -1.81194 -0.02386 0.00000 -0.01008 -0.00961 -1.82155 D16 -1.77594 0.06935 0.00000 -0.01392 -0.01378 -1.78972 D17 2.79070 0.02017 0.00000 0.06047 0.06099 2.85168 D18 0.13282 0.02945 0.00000 -0.01090 -0.01081 0.12201 D19 1.15588 0.05577 0.00000 -0.02837 -0.02834 1.12753 D20 -0.56067 0.00658 0.00000 0.04601 0.04643 -0.51425 D21 3.06464 0.01586 0.00000 -0.02535 -0.02537 3.03927 D22 0.03774 0.00118 0.00000 -0.02891 -0.02946 0.00827 D23 2.09496 0.00662 0.00000 -0.01718 -0.01779 2.07716 D24 -2.04869 -0.00110 0.00000 -0.02237 -0.02321 -2.07190 D25 2.10369 0.00382 0.00000 -0.01393 -0.01326 2.09043 D26 -2.12228 0.00926 0.00000 -0.00219 -0.00159 -2.12386 D27 0.01727 0.00154 0.00000 -0.00739 -0.00701 0.01026 D28 -2.04857 -0.00448 0.00000 -0.01565 -0.01541 -2.06398 D29 0.00865 0.00096 0.00000 -0.00392 -0.00374 0.00491 D30 2.14819 -0.00676 0.00000 -0.00912 -0.00916 2.13903 D31 1.85164 -0.06382 0.00000 -0.03335 -0.03386 1.81778 D32 -1.10859 -0.05244 0.00000 -0.01274 -0.01337 -1.12197 D33 -0.09066 -0.02658 0.00000 -0.00810 -0.00792 -0.09858 D34 -3.05089 -0.01520 0.00000 0.01251 0.01257 -3.03832 D35 -2.76003 -0.01788 0.00000 -0.07552 -0.07553 -2.83556 D36 0.56293 -0.00650 0.00000 -0.05492 -0.05505 0.50788 D37 -1.88448 0.07411 0.00000 -0.00233 -0.00285 -1.88734 D38 0.07693 0.03399 0.00000 0.00653 0.00649 0.08343 D39 -2.61215 -0.00844 0.00000 -0.02783 -0.02799 -2.64014 D40 1.07695 0.06221 0.00000 -0.02362 -0.02413 1.05282 D41 3.03836 0.02209 0.00000 -0.01476 -0.01478 3.02358 D42 0.34928 -0.02034 0.00000 -0.04912 -0.04927 0.30001 Item Value Threshold Converged? Maximum Force 0.175538 0.000450 NO RMS Force 0.040658 0.000300 NO Maximum Displacement 0.119192 0.001800 NO RMS Displacement 0.044813 0.001200 NO Predicted change in Energy= 3.301307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.872993 -0.088500 4.132195 2 6 0 -6.267916 0.736595 3.034398 3 6 0 -7.408255 0.468199 2.288957 4 6 0 -5.509200 -0.416847 0.678754 5 6 0 -4.793794 0.033513 1.776551 6 6 0 -4.222663 -0.848660 2.746220 7 1 0 -4.848354 -0.248066 4.468612 8 1 0 -5.542320 1.461160 2.661937 9 1 0 -4.824236 1.098671 2.009421 10 1 0 -4.300025 -1.918774 2.552884 11 1 0 -4.051450 -0.612787 3.797409 12 1 0 -6.548178 -0.891299 4.428686 13 1 0 -7.838347 1.234486 1.646657 14 1 0 -8.098582 -0.317657 2.591175 15 1 0 -5.589675 -1.480600 0.459300 16 1 0 -5.680906 0.239517 -0.172194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428952 0.000000 3 C 2.462614 1.388557 0.000000 4 C 3.488038 2.730410 2.642437 0.000000 5 C 2.593957 2.061441 2.699429 1.385564 0.000000 6 C 2.285248 2.603679 3.477241 2.473066 1.429922 7 H 1.090194 2.245370 3.437590 3.850744 2.707297 8 H 2.161585 1.090968 2.146346 2.731487 1.839124 9 H 2.648667 1.807177 2.674470 2.129940 1.090741 10 H 2.884156 3.339976 3.927899 2.688913 2.158222 11 H 1.924831 2.704762 3.835635 3.448105 2.247808 12 H 1.090077 2.161626 2.677014 3.920021 3.311639 13 H 3.433774 2.154060 1.088450 3.014741 3.275441 14 H 2.716708 2.158525 1.088786 3.220573 3.421776 15 H 3.938067 3.465126 3.233063 1.089132 2.158961 16 H 4.321141 3.297560 3.015509 1.088306 2.151050 6 7 8 9 10 6 C 0.000000 7 H 1.928429 0.000000 8 H 2.661553 2.582076 0.000000 9 H 2.167224 2.803908 1.035770 0.000000 10 H 1.090187 2.600374 3.602657 3.110485 0.000000 11 H 1.090847 1.103898 2.795218 2.592910 1.821052 12 H 2.870632 1.817896 3.109214 3.575583 3.102986 13 H 4.315288 4.370520 2.520698 3.038900 4.825352 14 H 3.915195 3.754143 3.115071 3.614659 4.122387 15 H 2.738261 4.259493 3.675297 3.105062 2.497656 16 H 3.439149 4.740038 3.089323 2.496292 3.740469 11 12 13 14 15 11 H 0.000000 12 H 2.590314 0.000000 13 H 4.730617 3.731378 0.000000 14 H 4.233364 2.471692 1.835479 0.000000 15 H 3.776533 4.125776 3.719951 3.491696 0.000000 16 H 4.374848 4.816534 2.992112 3.713732 1.834643 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 -1.193710 1.201036 0.142679 2 6 0 -1.036137 -0.083171 -0.463859 3 6 0 -1.263729 -1.258685 0.239320 4 6 0 1.376668 -1.155140 0.232124 5 6 0 1.023796 -0.004835 -0.454947 6 6 0 1.089393 1.298997 0.128489 7 1 0 -0.644524 2.102441 -0.130058 8 1 0 -0.530961 -0.125715 -1.429880 9 1 0 0.504501 -0.113066 -1.408014 10 1 0 1.510086 1.375450 1.131325 11 1 0 0.458411 2.147653 -0.139075 12 1 0 -1.589591 1.234639 1.157773 13 1 0 -1.402804 -2.198773 -0.291356 14 1 0 -1.679353 -1.233870 1.245350 15 1 0 1.809825 -1.102191 1.230011 16 1 0 1.586728 -2.075776 -0.308909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4315735 3.8224328 2.3769300 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 229.6031010076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.341481062 A.U. after 15 cycles Convg = 0.2616D-08 -V/T = 2.0007 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 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D+01 7.20D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D+00 3.45D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.25D-02 3.99D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-04 3.00D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-06 2.23D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-09 1.76D-05. 34 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-11 9.52D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-14 4.80D-08. 2 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-16 2.82D-09. Inverted reduced A of dimension 327 with in-core refinement. Isotropic polarizability for W= 0.000000 83.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.020157963 -0.012441930 -0.030951578 2 6 -0.092168714 0.018026141 0.088919048 3 6 0.009431964 0.023082691 0.027972541 4 6 0.033133192 0.007608934 0.006758521 5 6 0.091177665 -0.062286437 -0.065846953 6 6 -0.033812837 -0.007832589 -0.022793757 7 1 -0.062864184 0.049616427 0.046631536 8 1 -0.082030559 0.024969497 0.066954612 9 1 0.073059374 -0.049732610 -0.065558136 10 1 0.002723683 0.009859973 -0.000987912 11 1 0.066724169 -0.009820798 -0.063461955 12 1 0.003212373 0.009857376 -0.002003642 13 1 0.010451980 -0.011346428 -0.001618173 14 1 0.011519905 0.003460197 -0.004718182 15 1 -0.002787025 0.010008704 0.007334261 16 1 -0.007613023 -0.003029149 0.013369768 ------------------------------------------------------------------- Cartesian Forces: Max 0.092168714 RMS 0.041141300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.208465368 RMS 0.046886712 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.19996 -0.09377 -0.05075 -0.02555 -0.00993 Eigenvalues --- 0.00319 0.01025 0.02027 0.02071 0.02577 Eigenvalues --- 0.02702 0.02755 0.02802 0.03595 0.04714 Eigenvalues --- 0.05019 0.06301 0.06352 0.06860 0.07030 Eigenvalues --- 0.07554 0.09435 0.12180 0.13579 0.14190 Eigenvalues --- 0.20162 0.22375 0.28286 0.31277 0.31902 Eigenvalues --- 0.32364 0.35286 0.36057 0.36158 0.36348 Eigenvalues --- 0.36464 0.36647 0.36756 0.45100 0.45684 Eigenvalues --- 0.49200 0.851921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A9 A23 A24 A8 A16 1 0.31708 -0.31462 0.30174 -0.29823 -0.22867 A10 D7 A1 A25 A3 1 0.22649 -0.21337 -0.18809 0.17794 0.15586 QST in optimization variable space. Eigenvectors 1 and 27 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04535 0.04535 -0.22649 0.22375 2 R2 -0.49321 -0.49321 -0.00151 -0.09377 3 R3 0.00300 0.00300 -0.01504 -0.05075 4 R4 0.00206 0.00206 0.00042 -0.02555 5 R5 -0.04578 -0.04578 0.00571 -0.00993 6 R6 -0.00016 -0.00016 0.00009 0.00319 7 R7 0.49580 0.49580 -0.00023 0.01025 8 R8 -0.00434 -0.00434 0.00068 0.02027 9 R9 -0.00335 -0.00335 -0.00024 0.02071 10 R10 -0.04455 -0.04455 0.00393 0.02577 11 R11 -0.00329 -0.00329 -0.00161 0.02702 12 R12 -0.00437 -0.00437 0.00217 0.02755 13 R13 0.04654 0.04654 0.00993 0.02802 14 R14 -0.00020 -0.00020 -0.00016 0.03595 15 R15 0.00208 0.00208 0.01187 0.04714 16 R16 0.00311 0.00311 0.00073 0.05019 17 A1 0.03703 0.03703 0.00033 0.06301 18 A2 -0.01978 -0.01978 0.00037 0.06352 19 A3 -0.02676 -0.02676 -0.00043 0.06860 20 A4 -0.19626 -0.19626 0.00128 0.07030 21 A5 0.09756 0.09756 -0.00114 0.07554 22 A6 0.00895 0.00895 -0.00653 0.09435 23 A7 0.01427 0.01427 0.00111 0.12180 24 A8 -0.02646 -0.02646 0.00138 0.13579 25 A9 0.00737 0.00737 -0.00173 0.14190 26 A10 -0.15779 -0.15779 0.03808 0.20162 27 A11 0.00911 0.00911 -0.00198 -0.19996 28 A12 0.03942 0.03942 -0.01576 0.28286 29 A13 -0.10321 -0.10321 0.00132 0.31277 30 A14 0.10244 0.10244 0.01386 0.31902 31 A15 0.01464 0.01464 0.00135 0.32364 32 A16 -0.15860 -0.15860 0.00045 0.35286 33 A17 0.10388 0.10388 0.00017 0.36057 34 A18 -0.10348 -0.10348 0.00180 0.36158 35 A19 0.03937 0.03937 -0.00122 0.36348 36 A20 0.00781 0.00781 -0.00422 0.36464 37 A21 0.01463 0.01463 -0.00058 0.36647 38 A22 0.01694 0.01694 -0.00831 0.36756 39 A23 0.00448 0.00448 -0.05993 0.45100 40 A24 -0.02523 -0.02523 -0.00256 0.45684 41 A25 0.03881 0.03881 -0.02008 0.49200 42 A26 0.09842 0.09842 0.17021 0.85192 43 A27 -0.19556 -0.19556 0.000001000.00000 44 A28 -0.02919 -0.02919 0.000001000.00000 45 A29 -0.01920 -0.01920 0.000001000.00000 46 A30 0.01059 0.01059 0.000001000.00000 47 D1 0.16957 0.16957 0.000001000.00000 48 D2 0.19374 0.19374 0.000001000.00000 49 D3 -0.06563 -0.06563 0.000001000.00000 50 D4 -0.04146 -0.04146 0.000001000.00000 51 D5 0.04252 0.04252 0.000001000.00000 52 D6 0.06669 0.06669 0.000001000.00000 53 D7 -0.00296 -0.00296 0.000001000.00000 54 D8 0.00031 0.00031 0.000001000.00000 55 D9 0.09504 0.09504 0.000001000.00000 56 D10 -0.09662 -0.09662 0.000001000.00000 57 D11 -0.09335 -0.09335 0.000001000.00000 58 D12 0.00138 0.00138 0.000001000.00000 59 D13 -0.00456 -0.00456 0.000001000.00000 60 D14 -0.00130 -0.00130 0.000001000.00000 61 D15 0.09344 0.09344 0.000001000.00000 62 D16 -0.06793 -0.06793 0.000001000.00000 63 D17 0.14462 0.14462 0.000001000.00000 64 D18 -0.03713 -0.03713 0.000001000.00000 65 D19 -0.09665 -0.09665 0.000001000.00000 66 D20 0.11589 0.11589 0.000001000.00000 67 D21 -0.06586 -0.06586 0.000001000.00000 68 D22 0.00309 0.00309 0.000001000.00000 69 D23 -0.01488 -0.01488 0.000001000.00000 70 D24 -0.01270 -0.01270 0.000001000.00000 71 D25 0.01550 0.01550 0.000001000.00000 72 D26 -0.00246 -0.00246 0.000001000.00000 73 D27 -0.00028 -0.00028 0.000001000.00000 74 D28 0.01788 0.01788 0.000001000.00000 75 D29 -0.00009 -0.00009 0.000001000.00000 76 D30 0.00209 0.00209 0.000001000.00000 77 D31 0.07188 0.07188 0.000001000.00000 78 D32 0.09712 0.09712 0.000001000.00000 79 D33 0.04002 0.04002 0.000001000.00000 80 D34 0.06525 0.06525 0.000001000.00000 81 D35 -0.14196 -0.14196 0.000001000.00000 82 D36 -0.11672 -0.11672 0.000001000.00000 83 D37 -0.17202 -0.17202 0.000001000.00000 84 D38 -0.04409 -0.04409 0.000001000.00000 85 D39 0.06340 0.06340 0.000001000.00000 86 D40 -0.19398 -0.19398 0.000001000.00000 87 D41 -0.06604 -0.06604 0.000001000.00000 88 D42 0.04144 0.04144 0.000001000.00000 RFO step: Lambda0=3.644884737D-01 Lambda=-9.38282588D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.191 Iteration 1 RMS(Cart)= 0.04817684 RMS(Int)= 0.00127228 Iteration 2 RMS(Cart)= 0.00155659 RMS(Int)= 0.00052929 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00052928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70033 -0.05587 0.00000 0.01341 0.01352 2.71385 R2 4.31849 0.20847 0.00000 -0.17686 -0.17658 4.14192 R3 2.06017 -0.05196 0.00000 -0.00143 -0.00143 2.05874 R4 2.05995 -0.00979 0.00000 -0.00122 -0.00122 2.05873 R5 2.62399 -0.06024 0.00000 -0.03237 -0.03228 2.59171 R6 2.06163 -0.06083 0.00000 -0.01843 -0.01843 2.04320 R7 4.99348 0.10325 0.00000 0.18865 0.18837 5.18185 R8 2.05687 -0.01116 0.00000 -0.00419 -0.00419 2.05268 R9 2.05751 -0.01111 0.00000 -0.00202 -0.00202 2.05548 R10 2.61834 -0.06159 0.00000 -0.02541 -0.02535 2.59299 R11 2.05816 -0.01105 0.00000 -0.00436 -0.00436 2.05380 R12 2.05660 -0.01108 0.00000 -0.00308 -0.00308 2.05352 R13 2.70216 -0.05559 0.00000 0.02611 0.02597 2.72813 R14 2.06120 -0.06460 0.00000 0.01722 0.01722 2.07842 R15 2.06015 -0.00970 0.00000 -0.00318 -0.00318 2.05698 R16 2.06140 -0.05281 0.00000 -0.00245 -0.00245 2.05895 A1 1.49645 0.04048 0.00000 0.00282 0.00388 1.50033 A2 2.19117 0.04701 0.00000 -0.00140 -0.00157 2.18960 A3 2.05219 -0.00418 0.00000 -0.00909 -0.00962 2.04257 A4 1.00003 0.06944 0.00000 -0.03596 -0.03626 0.96377 A5 1.94689 -0.06112 0.00000 0.04109 0.04077 1.98766 A6 1.97189 -0.02033 0.00000 0.00903 0.00974 1.98163 A7 2.12680 0.04873 0.00000 0.02300 0.02277 2.14956 A8 2.05100 -0.02031 0.00000 -0.02303 -0.02292 2.02808 A9 2.08437 -0.02989 0.00000 -0.00016 -0.00001 2.08437 A10 1.37114 0.06206 0.00000 -0.06546 -0.06496 1.30618 A11 2.10043 -0.00177 0.00000 0.01498 0.01200 2.11244 A12 2.10737 -0.01322 0.00000 0.00549 0.00603 2.11340 A13 1.73168 0.01691 0.00000 -0.04448 -0.04346 1.68822 A14 1.96390 -0.06822 0.00000 0.04855 0.04824 2.01215 A15 2.00579 0.01026 0.00000 0.00466 0.00465 2.01044 A16 1.34837 0.05847 0.00000 -0.03216 -0.03203 1.31634 A17 1.97884 -0.06587 0.00000 -0.00683 -0.00665 1.97219 A18 1.73257 0.01709 0.00000 -0.01958 -0.01964 1.71293 A19 2.11211 -0.01296 0.00000 0.02163 0.02111 2.13322 A20 2.10011 -0.00124 0.00000 -0.00645 -0.00740 2.09271 A21 2.00407 0.01002 0.00000 0.00730 0.00683 2.01090 A22 2.14479 0.05153 0.00000 -0.02571 -0.02579 2.11899 A23 2.06253 -0.03386 0.00000 0.01036 0.01029 2.07282 A24 2.05877 -0.01887 0.00000 0.01083 0.01067 2.06944 A25 1.48832 0.04140 0.00000 0.04570 0.04608 1.53439 A26 1.96365 -0.05971 0.00000 0.00045 0.00053 1.96418 A27 0.99677 0.06727 0.00000 -0.03539 -0.03567 0.96110 A28 2.04539 -0.00639 0.00000 -0.00596 -0.00640 2.03899 A29 2.19292 0.04939 0.00000 0.00596 0.00638 2.19930 A30 1.97608 -0.02075 0.00000 0.00540 0.00531 1.98139 D1 1.86102 -0.08884 0.00000 0.07146 0.07151 1.93252 D2 -1.06033 -0.07706 0.00000 0.07269 0.07264 -0.98768 D3 2.62936 0.01973 0.00000 0.02210 0.02244 2.65180 D4 -0.29198 0.03151 0.00000 0.02333 0.02358 -0.26840 D5 -0.09592 -0.04045 0.00000 0.02448 0.02457 -0.07135 D6 -3.01727 -0.02867 0.00000 0.02571 0.02571 -2.99156 D7 -0.01679 -0.00151 0.00000 0.03301 0.03318 0.01639 D8 -2.06793 -0.00477 0.00000 0.02007 0.01992 -2.04801 D9 2.40180 -0.03105 0.00000 0.02318 0.02303 2.42483 D10 -2.42152 0.02949 0.00000 0.00853 0.00839 -2.41312 D11 1.81052 0.02622 0.00000 -0.00441 -0.00486 1.80566 D12 -0.00293 -0.00006 0.00000 -0.00131 -0.00176 -0.00469 D13 2.04305 0.00279 0.00000 0.02949 0.03005 2.07309 D14 -0.00810 -0.00048 0.00000 0.01654 0.01679 0.00869 D15 -1.82155 -0.02676 0.00000 0.01965 0.01990 -1.80165 D16 -1.78972 0.07543 0.00000 -0.03851 -0.03887 -1.82859 D17 2.85168 0.01984 0.00000 0.05342 0.05349 2.90518 D18 0.12201 0.03082 0.00000 -0.01865 -0.01860 0.10342 D19 1.12753 0.06486 0.00000 -0.04248 -0.04271 1.08483 D20 -0.51425 0.00926 0.00000 0.04945 0.04966 -0.46459 D21 3.03927 0.02025 0.00000 -0.02262 -0.02244 3.01683 D22 0.00827 -0.00043 0.00000 -0.03255 -0.03376 -0.02549 D23 2.07716 0.00850 0.00000 -0.02069 -0.02187 2.05529 D24 -2.07190 0.00017 0.00000 -0.02726 -0.02863 -2.10053 D25 2.09043 -0.00012 0.00000 -0.01570 -0.01473 2.07571 D26 -2.12386 0.00881 0.00000 -0.00385 -0.00284 -2.12670 D27 0.01026 0.00049 0.00000 -0.01041 -0.00960 0.00066 D28 -2.06398 -0.00882 0.00000 -0.01464 -0.01443 -2.07842 D29 0.00491 0.00011 0.00000 -0.00278 -0.00255 0.00236 D30 2.13903 -0.00822 0.00000 -0.00935 -0.00931 2.12972 D31 1.81778 -0.07356 0.00000 -0.03311 -0.03343 1.78434 D32 -1.12197 -0.06397 0.00000 -0.00813 -0.00856 -1.13052 D33 -0.09858 -0.02960 0.00000 -0.00669 -0.00650 -0.10508 D34 -3.03832 -0.02001 0.00000 0.01829 0.01838 -3.01994 D35 -2.83556 -0.01977 0.00000 -0.07328 -0.07321 -2.90878 D36 0.50788 -0.01018 0.00000 -0.04830 -0.04834 0.45954 D37 -1.88734 0.08603 0.00000 -0.01135 -0.01184 -1.89917 D38 0.08343 0.03930 0.00000 0.01230 0.01219 0.09562 D39 -2.64014 -0.01928 0.00000 -0.00435 -0.00441 -2.64455 D40 1.05282 0.07479 0.00000 -0.03631 -0.03670 1.01612 D41 3.02358 0.02807 0.00000 -0.01267 -0.01267 3.01091 D42 0.30001 -0.03052 0.00000 -0.02932 -0.02927 0.27074 Item Value Threshold Converged? Maximum Force 0.208465 0.000450 NO RMS Force 0.046887 0.000300 NO Maximum Displacement 0.165535 0.001800 NO RMS Displacement 0.048250 0.001200 NO Predicted change in Energy= 5.203223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.841949 -0.115812 4.115623 2 6 0 -6.269936 0.700644 3.014430 3 6 0 -7.438478 0.484308 2.329851 4 6 0 -5.454675 -0.417300 0.665269 5 6 0 -4.790504 0.062293 1.766025 6 6 0 -4.262457 -0.827385 2.772904 7 1 0 -4.807237 -0.288256 4.409755 8 1 0 -5.530222 1.373562 2.603302 9 1 0 -4.846724 1.137364 1.991283 10 1 0 -4.335002 -1.894752 2.572127 11 1 0 -4.125276 -0.591623 3.827757 12 1 0 -6.524537 -0.897559 4.446999 13 1 0 -7.839383 1.235149 1.655006 14 1 0 -8.149497 -0.271037 2.657004 15 1 0 -5.530180 -1.480218 0.451512 16 1 0 -5.650839 0.239571 -0.177882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436106 0.000000 3 C 2.469419 1.371474 0.000000 4 C 3.485086 2.726354 2.742117 0.000000 5 C 2.580284 2.038314 2.740029 1.372151 0.000000 6 C 2.191809 2.534399 3.464671 2.455949 1.443665 7 H 1.089440 2.250409 3.441843 3.802237 2.666922 8 H 2.145350 1.081213 2.122967 2.639861 1.722684 9 H 2.659651 1.806402 2.694123 2.131877 1.099854 10 H 2.796050 3.267366 3.917931 2.659444 2.165019 11 H 1.804502 2.632683 3.791920 3.434971 2.262935 12 H 1.089434 2.161325 2.688338 3.959386 3.334038 13 H 3.445210 2.144036 1.086233 3.065452 3.268574 14 H 2.734309 2.145849 1.087715 3.354171 3.491101 15 H 3.922309 3.445569 3.321012 1.086825 2.157407 16 H 4.312425 3.284315 3.089380 1.086675 2.133162 6 7 8 9 10 6 C 0.000000 7 H 1.807409 0.000000 8 H 2.545617 2.558832 0.000000 9 H 2.193751 2.807661 0.947379 0.000000 10 H 1.088506 2.486103 3.480144 3.129372 0.000000 11 H 1.089549 0.946480 2.708342 2.623456 1.821740 12 H 2.815053 1.822569 3.089640 3.603680 3.050180 13 H 4.277633 4.370733 2.500129 3.013080 4.787283 14 H 3.928363 3.774008 3.093249 3.651724 4.146568 15 H 2.724367 4.196559 3.574110 3.112835 2.469270 16 H 3.431201 4.694324 3.005905 2.481514 3.721466 11 12 13 14 15 11 H 0.000000 12 H 2.496700 0.000000 13 H 4.674669 3.751331 0.000000 14 H 4.203308 2.497420 1.835420 0.000000 15 H 3.763295 4.158383 3.762185 3.631409 0.000000 16 H 4.366162 4.842100 3.023306 3.813212 1.835312 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 -1.191374 1.178706 0.118732 2 6 0 -1.002070 -0.127410 -0.447505 3 6 0 -1.283659 -1.286508 0.229356 4 6 0 1.451279 -1.089463 0.251451 5 6 0 1.031888 0.004976 -0.462070 6 6 0 0.995787 1.320853 0.130664 7 1 0 -0.625135 2.070739 -0.146838 8 1 0 -0.426486 -0.172552 -1.361664 9 1 0 0.518793 -0.153831 -1.421858 10 1 0 1.402107 1.418159 1.135791 11 1 0 0.319526 2.129361 -0.145203 12 1 0 -1.642045 1.228319 1.109338 13 1 0 -1.338427 -2.239024 -0.289888 14 1 0 -1.759001 -1.264431 1.207460 15 1 0 1.862825 -1.004880 1.253780 16 1 0 1.676741 -2.018779 -0.264690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4891154 3.8248519 2.3847809 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 230.7829699983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.288490369 A.U. after 14 cycles Convg = 0.8481D-08 -V/T = 1.9995 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 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D+01 6.74D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D+00 4.06D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.16D-02 5.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-04 3.73D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-06 3.11D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-08 2.11D-05. 35 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-11 1.07D-06. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-13 6.92D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-16 3.22D-09. Inverted reduced A of dimension 327 with in-core refinement. Isotropic polarizability for W= 0.000000 80.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.025831759 -0.026428684 -0.023094960 2 6 -0.105219077 0.026342623 0.082576461 3 6 0.007039261 0.021992078 0.035494273 4 6 0.041674035 0.012349051 0.004161409 5 6 0.087800884 -0.059336930 -0.083521154 6 6 -0.029572871 -0.015273081 -0.017664206 7 1 -0.087269500 0.064318553 0.074640933 8 1 -0.099341159 0.035113624 0.084137045 9 1 0.095404795 -0.053926637 -0.082354568 10 1 0.002621329 0.009301715 -0.001326865 11 1 0.100024364 -0.020117583 -0.084395669 12 1 0.003710223 0.008528861 -0.001371384 13 1 0.009763363 -0.010589384 -0.001865072 14 1 0.009963804 0.002596397 -0.004881482 15 1 -0.002804517 0.008763837 0.007971009 16 1 -0.007963175 -0.003634439 0.011494230 ------------------------------------------------------------------- Cartesian Forces: Max 0.105219077 RMS 0.049269409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.269861278 RMS 0.057976108 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.32828 -0.13862 -0.06417 -0.05958 -0.01637 Eigenvalues --- -0.01274 -0.00460 0.01025 0.01908 0.02209 Eigenvalues --- 0.02405 0.02574 0.02695 0.03556 0.04079 Eigenvalues --- 0.04387 0.06407 0.06448 0.06795 0.06850 Eigenvalues --- 0.07673 0.08809 0.11346 0.14095 0.14681 Eigenvalues --- 0.22101 0.29169 0.30358 0.30892 0.33198 Eigenvalues --- 0.35103 0.36349 0.36491 0.36573 0.36811 Eigenvalues --- 0.36947 0.37038 0.37124 0.49323 0.51718 Eigenvalues --- 0.60154 1.014701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A9 A23 A8 A24 A16 1 0.32144 -0.31456 -0.30129 0.29472 -0.22290 A10 D7 A1 A25 A27 1 0.21800 -0.20551 -0.18870 0.17391 -0.16212 QST in optimization variable space. Eigenvectors 1 and 36 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04557 0.04557 -0.30239 0.36947 2 R2 -0.47328 -0.47328 0.00700 -0.13862 3 R3 0.00302 0.00302 -0.00269 -0.06417 4 R4 0.00212 0.00212 -0.01563 -0.05958 5 R5 -0.03948 -0.03948 -0.00628 -0.01637 6 R6 -0.00114 -0.00114 -0.00104 -0.01274 7 R7 0.47556 0.47556 0.00119 -0.00460 8 R8 -0.00418 -0.00418 -0.00082 0.01025 9 R9 -0.00311 -0.00311 0.00064 0.01908 10 R10 -0.04158 -0.04158 -0.00063 0.02209 11 R11 -0.00321 -0.00321 0.00505 0.02405 12 R12 -0.00413 -0.00413 0.00527 0.02574 13 R13 0.04572 0.04572 -0.00587 0.02695 14 R14 0.00085 0.00085 -0.00167 0.03556 15 R15 0.00202 0.00202 0.01229 0.04079 16 R16 0.00303 0.00303 0.00346 0.04387 17 A1 0.03010 0.03010 0.00046 0.06407 18 A2 -0.02555 -0.02555 0.00009 0.06448 19 A3 -0.03019 -0.03019 -0.00002 0.06795 20 A4 -0.18991 -0.18991 0.00110 0.06850 21 A5 0.10773 0.10773 -0.00252 0.07673 22 A6 0.01960 0.01960 0.00445 0.08809 23 A7 0.02713 0.02713 -0.00164 0.11346 24 A8 -0.03273 -0.03273 -0.00508 0.14095 25 A9 0.00234 0.00234 0.00176 0.14681 26 A10 -0.16405 -0.16405 0.03660 0.22101 27 A11 -0.00198 -0.00198 0.01275 0.29169 28 A12 0.04093 0.04093 -0.01260 0.30358 29 A13 -0.10648 -0.10648 -0.00556 0.30892 30 A14 0.11822 0.11822 0.01150 0.33198 31 A15 0.01176 0.01176 0.00023 0.35103 32 A16 -0.16274 -0.16274 0.00058 0.36349 33 A17 0.11684 0.11684 0.00297 0.36491 34 A18 -0.10839 -0.10839 -0.00218 0.36573 35 A19 0.03811 0.03811 -0.00454 0.36811 36 A20 0.00113 0.00113 -0.00332 -0.32828 37 A21 0.01095 0.01095 0.00014 0.37038 38 A22 0.02406 0.02406 -0.00740 0.37124 39 A23 0.00261 0.00261 -0.00032 0.49323 40 A24 -0.03023 -0.03023 -0.00140 0.51718 41 A25 0.02724 0.02724 -0.10436 0.60154 42 A26 0.10830 0.10830 0.19394 1.01470 43 A27 -0.19232 -0.19232 0.000001000.00000 44 A28 -0.02782 -0.02782 0.000001000.00000 45 A29 -0.02601 -0.02601 0.000001000.00000 46 A30 0.01850 0.01850 0.000001000.00000 47 D1 0.18708 0.18708 0.000001000.00000 48 D2 0.20411 0.20411 0.000001000.00000 49 D3 -0.04582 -0.04582 0.000001000.00000 50 D4 -0.02878 -0.02878 0.000001000.00000 51 D5 0.05378 0.05378 0.000001000.00000 52 D6 0.07082 0.07082 0.000001000.00000 53 D7 0.00456 0.00456 0.000001000.00000 54 D8 0.00310 0.00310 0.000001000.00000 55 D9 0.09628 0.09628 0.000001000.00000 56 D10 -0.09542 -0.09542 0.000001000.00000 57 D11 -0.09689 -0.09689 0.000001000.00000 58 D12 -0.00370 -0.00370 0.000001000.00000 59 D13 0.00177 0.00177 0.000001000.00000 60 D14 0.00030 0.00030 0.000001000.00000 61 D15 0.09349 0.09349 0.000001000.00000 62 D16 -0.09431 -0.09431 0.000001000.00000 63 D17 0.13269 0.13269 0.000001000.00000 64 D18 -0.04755 -0.04755 0.000001000.00000 65 D19 -0.11594 -0.11594 0.000001000.00000 66 D20 0.11106 0.11106 0.000001000.00000 67 D21 -0.06917 -0.06917 0.000001000.00000 68 D22 -0.00399 -0.00399 0.000001000.00000 69 D23 -0.02507 -0.02507 0.000001000.00000 70 D24 -0.02556 -0.02556 0.000001000.00000 71 D25 0.02368 0.02368 0.000001000.00000 72 D26 0.00260 0.00260 0.000001000.00000 73 D27 0.00211 0.00211 0.000001000.00000 74 D28 0.02182 0.02182 0.000001000.00000 75 D29 0.00074 0.00074 0.000001000.00000 76 D30 0.00025 0.00025 0.000001000.00000 77 D31 0.08875 0.08875 0.000001000.00000 78 D32 0.11086 0.11086 0.000001000.00000 79 D33 0.04699 0.04699 0.000001000.00000 80 D34 0.06911 0.06911 0.000001000.00000 81 D35 -0.13225 -0.13225 0.000001000.00000 82 D36 -0.11013 -0.11013 0.000001000.00000 83 D37 -0.18558 -0.18558 0.000001000.00000 84 D38 -0.05310 -0.05310 0.000001000.00000 85 D39 0.04986 0.04986 0.000001000.00000 86 D40 -0.20353 -0.20353 0.000001000.00000 87 D41 -0.07105 -0.07105 0.000001000.00000 88 D42 0.03190 0.03190 0.000001000.00000 RFO step: Lambda0=5.390903296D-01 Lambda=-1.39220581D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.179 Iteration 1 RMS(Cart)= 0.05198101 RMS(Int)= 0.00158168 Iteration 2 RMS(Cart)= 0.00186826 RMS(Int)= 0.00063721 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00063720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71385 -0.04100 0.00000 0.02399 0.02362 2.73747 R2 4.14192 0.26986 0.00000 -0.15979 -0.15964 3.98228 R3 2.05874 -0.07291 0.00000 -0.00762 -0.00762 2.05112 R4 2.05873 -0.00886 0.00000 -0.00217 -0.00217 2.05656 R5 2.59171 -0.07131 0.00000 -0.02087 -0.02100 2.57071 R6 2.04320 -0.07810 0.00000 0.02115 0.02115 2.06435 R7 5.18185 0.12711 0.00000 0.19119 0.19105 5.37289 R8 2.05268 -0.00976 0.00000 -0.00258 -0.00258 2.05010 R9 2.05548 -0.00978 0.00000 -0.00378 -0.00378 2.05170 R10 2.59299 -0.07319 0.00000 -0.02502 -0.02480 2.56819 R11 2.05380 -0.00994 0.00000 -0.00149 -0.00149 2.05231 R12 2.05352 -0.00968 0.00000 -0.00362 -0.00362 2.04990 R13 2.72813 -0.03759 0.00000 0.00827 0.00863 2.73676 R14 2.07842 -0.07445 0.00000 -0.02950 -0.02950 2.04892 R15 2.05698 -0.00905 0.00000 -0.00039 -0.00039 2.05659 R16 2.05895 -0.07347 0.00000 0.00392 0.00392 2.06287 A1 1.50033 0.04343 0.00000 0.04077 0.04106 1.54139 A2 2.18960 0.06942 0.00000 -0.00311 -0.00272 2.18688 A3 2.04257 -0.00780 0.00000 -0.00515 -0.00574 2.03683 A4 0.96377 0.09681 0.00000 -0.05731 -0.05745 0.90632 A5 1.98766 -0.06926 0.00000 0.01009 0.00995 1.99761 A6 1.98163 -0.03130 0.00000 0.00588 0.00603 1.98766 A7 2.14956 0.06156 0.00000 -0.01508 -0.01514 2.13442 A8 2.02808 -0.02242 0.00000 0.01067 0.01066 2.03874 A9 2.08437 -0.03957 0.00000 0.00199 0.00200 2.08636 A10 1.30618 0.07251 0.00000 -0.04017 -0.04017 1.26601 A11 2.11244 0.00259 0.00000 -0.01080 -0.01191 2.10053 A12 2.11340 -0.01825 0.00000 0.02383 0.02344 2.13684 A13 1.68822 0.01767 0.00000 -0.01804 -0.01825 1.66997 A14 2.01215 -0.07698 0.00000 0.00071 0.00111 2.01326 A15 2.01044 0.01080 0.00000 0.00533 0.00498 2.01542 A16 1.31634 0.07280 0.00000 -0.06670 -0.06564 1.25070 A17 1.97219 -0.08200 0.00000 0.05963 0.05923 2.03141 A18 1.71293 0.02253 0.00000 -0.05184 -0.05105 1.66188 A19 2.13322 -0.01383 0.00000 0.00424 0.00496 2.13818 A20 2.09271 -0.00157 0.00000 0.01112 0.00778 2.10049 A21 2.01090 0.01074 0.00000 0.00428 0.00461 2.01552 A22 2.11899 0.05693 0.00000 0.03483 0.03427 2.15327 A23 2.07282 -0.04333 0.00000 -0.00390 -0.00362 2.06920 A24 2.06944 -0.01433 0.00000 -0.03015 -0.02984 2.03960 A25 1.53439 0.05012 0.00000 -0.00501 -0.00333 1.53106 A26 1.96418 -0.07404 0.00000 0.04431 0.04369 2.00787 A27 0.96110 0.09578 0.00000 -0.03186 -0.03230 0.92880 A28 2.03899 -0.00852 0.00000 -0.01078 -0.01130 2.02769 A29 2.19930 0.06860 0.00000 -0.00219 -0.00224 2.19706 A30 1.98139 -0.03009 0.00000 0.01037 0.01100 1.99239 D1 1.93252 -0.10116 0.00000 0.02988 0.03006 1.96259 D2 -0.98768 -0.09318 0.00000 0.04186 0.04199 -0.94569 D3 2.65180 0.03395 0.00000 -0.00784 -0.00785 2.64396 D4 -0.26840 0.04192 0.00000 0.00414 0.00408 -0.26432 D5 -0.07135 -0.04440 0.00000 -0.00233 -0.00227 -0.07362 D6 -2.99156 -0.03642 0.00000 0.00965 0.00965 -2.98190 D7 0.01639 -0.00014 0.00000 -0.03528 -0.03557 -0.01918 D8 -2.04801 0.00005 0.00000 -0.02924 -0.02983 -2.07784 D9 2.42483 -0.03275 0.00000 -0.00663 -0.00661 2.41821 D10 -2.41312 0.03231 0.00000 -0.03618 -0.03613 -2.44925 D11 1.80566 0.03250 0.00000 -0.03015 -0.03039 1.77527 D12 -0.00469 -0.00030 0.00000 -0.00753 -0.00717 -0.01186 D13 2.07309 0.00070 0.00000 -0.02051 -0.02029 2.05280 D14 0.00869 0.00089 0.00000 -0.01448 -0.01456 -0.00586 D15 -1.80165 -0.03191 0.00000 0.00814 0.00866 -1.79299 D16 -1.82859 0.08249 0.00000 0.01822 0.01842 -1.81017 D17 2.90518 0.01794 0.00000 0.06123 0.06102 2.96620 D18 0.10342 0.03291 0.00000 -0.00420 -0.00446 0.09895 D19 1.08483 0.07688 0.00000 0.00682 0.00714 1.09197 D20 -0.46459 0.01233 0.00000 0.04984 0.04974 -0.41485 D21 3.01683 0.02730 0.00000 -0.01560 -0.01574 3.00109 D22 -0.02549 -0.00273 0.00000 0.03198 0.03348 0.00800 D23 2.05529 0.01201 0.00000 0.01024 0.01004 2.06533 D24 -2.10053 0.00236 0.00000 0.01051 0.00923 -2.09130 D25 2.07571 -0.00598 0.00000 0.02609 0.02788 2.10359 D26 -2.12670 0.00876 0.00000 0.00436 0.00444 -2.12226 D27 0.00066 -0.00089 0.00000 0.00463 0.00363 0.00428 D28 -2.07842 -0.01542 0.00000 0.02135 0.02285 -2.05557 D29 0.00236 -0.00068 0.00000 -0.00039 -0.00060 0.00176 D30 2.12972 -0.01033 0.00000 -0.00012 -0.00141 2.12831 D31 1.78434 -0.08826 0.00000 0.05539 0.05616 1.84051 D32 -1.13052 -0.08234 0.00000 0.05548 0.05596 -1.07457 D33 -0.10508 -0.03416 0.00000 0.02362 0.02357 -0.08150 D34 -3.01994 -0.02825 0.00000 0.02371 0.02337 -2.99658 D35 -2.90878 -0.01976 0.00000 -0.04659 -0.04625 -2.95503 D36 0.45954 -0.01384 0.00000 -0.04650 -0.04646 0.41309 D37 -1.89917 0.10633 0.00000 -0.07790 -0.07782 -1.97700 D38 0.09562 0.04758 0.00000 -0.03228 -0.03225 0.06337 D39 -2.64455 -0.03486 0.00000 -0.02653 -0.02691 -2.67147 D40 1.01612 0.09674 0.00000 -0.07470 -0.07449 0.94163 D41 3.01091 0.03799 0.00000 -0.02908 -0.02892 2.98200 D42 0.27074 -0.04445 0.00000 -0.02333 -0.02358 0.24716 Item Value Threshold Converged? Maximum Force 0.269861 0.000450 NO RMS Force 0.057976 0.000300 NO Maximum Displacement 0.198066 0.001800 NO RMS Displacement 0.051963 0.001200 NO Predicted change in Energy= 8.423798D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.809751 -0.127290 4.081877 2 6 0 -6.266227 0.720154 2.999323 3 6 0 -7.456621 0.519987 2.372045 4 6 0 -5.410533 -0.435050 0.644245 5 6 0 -4.827694 0.034536 1.778592 6 6 0 -4.282351 -0.825048 2.808681 7 1 0 -4.771402 -0.325340 4.328273 8 1 0 -5.527232 1.388599 2.551640 9 1 0 -4.951536 1.082044 2.029536 10 1 0 -4.305458 -1.893707 2.604149 11 1 0 -4.187663 -0.574727 3.866991 12 1 0 -6.498375 -0.897602 4.423601 13 1 0 -7.843516 1.261290 1.680874 14 1 0 -8.171193 -0.227093 2.703751 15 1 0 -5.440938 -1.492438 0.398320 16 1 0 -5.646404 0.240638 -0.170934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448605 0.000000 3 C 2.460625 1.360360 0.000000 4 C 3.474393 2.759185 2.843214 0.000000 5 C 2.509133 2.007395 2.738449 1.359027 0.000000 6 C 2.107331 2.521856 3.475020 2.471776 1.448229 7 H 1.085405 2.256916 3.428091 3.740666 2.575569 8 H 2.172410 1.092407 2.123507 2.641490 1.708930 9 H 2.532020 1.673279 2.590110 2.105062 1.084243 10 H 2.750783 3.291360 3.976132 2.681435 2.161573 11 H 1.696332 2.598075 3.757572 3.449784 2.267654 12 H 1.088283 2.167855 2.671455 3.959909 3.264373 13 H 3.439356 2.125788 1.084866 3.141906 3.257247 14 H 2.735983 2.147914 1.085713 3.450516 3.478988 15 H 3.945662 3.513101 3.465317 1.086035 2.147759 16 H 4.271822 3.265677 3.133954 1.084762 2.124480 6 7 8 9 10 6 C 0.000000 7 H 1.672734 0.000000 8 H 2.552652 2.581722 0.000000 9 H 2.166074 2.701364 0.835460 0.000000 10 H 1.088301 2.376864 3.502717 3.098821 0.000000 11 H 1.091626 0.784681 2.716476 2.589330 1.829851 12 H 2.742990 1.821815 3.110317 3.470339 3.018529 13 H 4.278628 4.354768 2.477824 2.918432 4.829524 14 H 3.935944 3.769258 3.102279 3.540424 4.210871 15 H 2.756370 4.153905 3.597861 3.086801 2.513169 16 H 3.445931 4.618314 2.957097 2.456191 3.748954 11 12 13 14 15 11 H 0.000000 12 H 2.398636 0.000000 13 H 4.638462 3.740691 0.000000 14 H 4.164431 2.491141 1.835466 0.000000 15 H 3.800602 4.204151 3.873027 3.790832 0.000000 16 H 4.370079 4.809491 3.049299 3.854498 1.835707 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 -1.047621 1.259004 0.119277 2 6 0 -1.010288 -0.073330 -0.448126 3 6 0 -1.423171 -1.169621 0.243433 4 6 0 1.420005 -1.183876 0.239962 5 6 0 0.997050 -0.084427 -0.437736 6 6 0 1.059647 1.257647 0.102901 7 1 0 -0.379828 2.072554 -0.145853 8 1 0 -0.432712 -0.201808 -1.366415 9 1 0 0.401769 -0.224632 -1.333038 10 1 0 1.527988 1.360324 1.079893 11 1 0 0.404399 2.087708 -0.167831 12 1 0 -1.490403 1.356975 1.108571 13 1 0 -1.535982 -2.124406 -0.259155 14 1 0 -1.886496 -1.099819 1.222836 15 1 0 1.904254 -1.121108 1.210032 16 1 0 1.513275 -2.138175 -0.267306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5441352 3.8246733 2.3828788 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0695332731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.202419278 A.U. after 15 cycles Convg = 0.9590D-08 -V/T = 1.9980 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 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D+01 6.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D+00 4.35D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.50D-02 7.86D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-04 5.52D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-06 3.87D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-08 2.50D-05. 36 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-11 2.30D-06. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-13 9.67D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-15 4.79D-09. Inverted reduced A of dimension 328 with in-core refinement. Isotropic polarizability for W= 0.000000 76.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.038267304 -0.026446635 -0.014411352 2 6 -0.118178341 0.037261136 0.082310379 3 6 0.007473158 0.026116185 0.033753453 4 6 0.040571231 0.006230291 0.006051215 5 6 0.094827852 -0.061890103 -0.099084772 6 6 -0.024492473 -0.034087820 -0.024896829 7 1 -0.134478572 0.089493835 0.123282334 8 1 -0.130815118 0.059642194 0.115782907 9 1 0.129804195 -0.066514793 -0.110541667 10 1 0.001684859 0.008155328 0.000700268 11 1 0.161049712 -0.040608015 -0.121664841 12 1 0.003356067 0.007604779 -0.002403741 13 1 0.007116404 -0.009923868 -0.001507342 14 1 0.010327462 0.001132548 -0.004260931 15 1 -0.003253942 0.007457320 0.006796298 16 1 -0.006725190 -0.003622383 0.010094620 ------------------------------------------------------------------- Cartesian Forces: Max 0.161049712 RMS 0.065362056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.388186581 RMS 0.078869920 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.60893 -0.25992 -0.20520 -0.08145 -0.07883 Eigenvalues --- -0.05753 -0.01928 -0.00182 0.00459 0.01595 Eigenvalues --- 0.01734 0.02321 0.02451 0.02488 0.03615 Eigenvalues --- 0.03685 0.04490 0.06281 0.06366 0.06656 Eigenvalues --- 0.07100 0.07894 0.08993 0.10435 0.13751 Eigenvalues --- 0.15118 0.23284 0.29224 0.30138 0.31420 Eigenvalues --- 0.33579 0.34959 0.36606 0.36680 0.36789 Eigenvalues --- 0.36990 0.37335 0.37418 0.52963 0.54282 Eigenvalues --- 1.22861 1.818901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A9 A23 A24 A8 A16 1 0.32310 -0.31581 0.30087 -0.30023 -0.21038 A10 A1 A4 D7 A25 1 0.20421 -0.19035 0.18647 -0.18542 0.18263 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04347 -0.13960 -0.00313 -0.60893 2 R2 -0.44869 -0.00099 -0.00211 -0.25992 3 R3 0.00303 0.05953 0.01287 -0.20520 4 R4 0.00227 -0.00023 -0.01544 -0.08145 5 R5 -0.03473 0.09146 -0.03584 -0.07883 6 R6 0.00002 0.01227 -0.00057 -0.05753 7 R7 0.45037 -0.00533 0.00055 -0.01928 8 R8 -0.00375 -0.00177 -0.01906 -0.00182 9 R9 -0.00282 -0.00215 -0.00168 0.00459 10 R10 -0.03320 -0.08802 -0.00027 0.01595 11 R11 -0.00281 0.00202 -0.00066 0.01734 12 R12 -0.00375 0.00185 -0.00761 0.02321 13 R13 0.04579 0.13966 -0.00732 0.02451 14 R14 -0.00034 0.00460 0.00831 0.02488 15 R15 0.00227 0.00012 0.02707 0.03615 16 R16 0.00331 -0.06720 -0.01017 0.03685 17 A1 0.02000 -0.19035 -0.00163 0.04490 18 A2 -0.03439 -0.10207 0.00116 0.06281 19 A3 -0.03054 0.15380 -0.00811 0.06366 20 A4 -0.18612 0.18647 0.00032 0.06656 21 A5 0.11532 -0.01996 -0.00102 0.07100 22 A6 0.02889 -0.02814 0.00513 0.07894 23 A7 0.03741 -0.02376 0.00614 0.08993 24 A8 -0.03770 -0.30023 -0.00314 0.10435 25 A9 -0.00184 0.32310 0.01665 0.13751 26 A10 -0.16609 0.20421 0.00155 0.15118 27 A11 -0.00949 0.07252 0.04929 0.23284 28 A12 0.04002 -0.11985 0.00346 0.29224 29 A13 -0.11174 -0.07265 0.01501 0.30138 30 A14 0.13175 -0.05938 0.04361 0.31420 31 A15 0.00854 0.03078 0.00261 0.33579 32 A16 -0.16536 -0.21038 0.00181 0.34959 33 A17 0.13253 0.07169 0.00017 0.36606 34 A18 -0.11213 0.06424 -0.00765 0.36680 35 A19 0.03969 0.12164 -0.00359 0.36789 36 A20 -0.01059 -0.07393 -0.01281 0.36990 37 A21 0.00890 -0.03128 -0.00095 0.37335 38 A22 0.03772 0.01529 -0.01297 0.37418 39 A23 -0.00276 -0.31581 -0.00275 0.52963 40 A24 -0.03667 0.30087 -0.02811 0.54282 41 A25 0.02117 0.18263 -0.03858 1.22861 42 A26 0.11678 0.02723 0.73254 1.81890 43 A27 -0.18561 -0.17871 0.000001000.00000 44 A28 -0.03109 -0.15325 0.000001000.00000 45 A29 -0.03199 0.10322 0.000001000.00000 46 A30 0.02862 0.02925 0.000001000.00000 47 D1 0.19967 -0.09202 0.000001000.00000 48 D2 0.21080 -0.12921 0.000001000.00000 49 D3 -0.03064 0.06667 0.000001000.00000 50 D4 -0.01952 0.02948 0.000001000.00000 51 D5 0.06387 0.00129 0.000001000.00000 52 D6 0.07500 -0.03590 0.000001000.00000 53 D7 -0.00096 -0.18542 0.000001000.00000 54 D8 -0.00052 -0.11171 0.000001000.00000 55 D9 0.09833 -0.07519 0.000001000.00000 56 D10 -0.09914 -0.08032 0.000001000.00000 57 D11 -0.09870 -0.00661 0.000001000.00000 58 D12 0.00015 0.02991 0.000001000.00000 59 D13 -0.00024 -0.11319 0.000001000.00000 60 D14 0.00020 -0.03947 0.000001000.00000 61 D15 0.09905 -0.00295 0.000001000.00000 62 D16 -0.11497 0.00239 0.000001000.00000 63 D17 0.11783 -0.00796 0.000001000.00000 64 D18 -0.05609 0.05986 0.000001000.00000 65 D19 -0.13080 -0.04115 0.000001000.00000 66 D20 0.10201 -0.05150 0.000001000.00000 67 D21 -0.07191 0.01632 0.000001000.00000 68 D22 0.00350 -0.13710 0.000001000.00000 69 D23 -0.03071 -0.08989 0.000001000.00000 70 D24 -0.03688 -0.05618 0.000001000.00000 71 D25 0.03887 -0.05241 0.000001000.00000 72 D26 0.00466 -0.00520 0.000001000.00000 73 D27 -0.00151 0.02851 0.000001000.00000 74 D28 0.03382 -0.08533 0.000001000.00000 75 D29 -0.00040 -0.03812 0.000001000.00000 76 D30 -0.00657 -0.00441 0.000001000.00000 77 D31 0.11847 0.01587 0.000001000.00000 78 D32 0.13245 -0.02219 0.000001000.00000 79 D33 0.05741 0.06220 0.000001000.00000 80 D34 0.07140 0.02414 0.000001000.00000 81 D35 -0.11601 -0.00698 0.000001000.00000 82 D36 -0.10203 -0.04504 0.000001000.00000 83 D37 -0.20180 -0.10031 0.000001000.00000 84 D38 -0.06462 -0.00387 0.000001000.00000 85 D39 0.03041 0.05686 0.000001000.00000 86 D40 -0.21169 -0.13638 0.000001000.00000 87 D41 -0.07450 -0.03994 0.000001000.00000 88 D42 0.02052 0.02078 0.000001000.00000 RFO step: Lambda0=1.613610484D-05 Lambda=-2.81835707D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.07685999 RMS(Int)= 0.00406529 Iteration 2 RMS(Cart)= 0.00439086 RMS(Int)= 0.00155782 Iteration 3 RMS(Cart)= 0.00002583 RMS(Int)= 0.00155773 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00155773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73747 -0.02838 0.00000 -0.03604 -0.03697 2.70050 R2 3.98228 0.38819 0.00000 0.07706 0.07654 4.05882 R3 2.05112 -0.11699 0.00000 0.00579 0.00579 2.05691 R4 2.05656 -0.00826 0.00000 -0.00208 -0.00208 2.05448 R5 2.57071 -0.08440 0.00000 -0.02159 -0.02249 2.54822 R6 2.06435 -0.09945 0.00000 -0.10170 -0.10170 1.96265 R7 5.37289 0.15915 0.00000 0.03845 0.03900 5.41189 R8 2.05010 -0.00836 0.00000 -0.00704 -0.00704 2.04306 R9 2.05170 -0.00888 0.00000 -0.00379 -0.00379 2.04791 R10 2.56819 -0.08642 0.00000 -0.01248 -0.01192 2.55627 R11 2.05231 -0.00871 0.00000 -0.00885 -0.00885 2.04346 R12 2.04990 -0.00838 0.00000 -0.00545 -0.00545 2.04445 R13 2.73676 -0.02576 0.00000 0.00180 0.00274 2.73949 R14 2.04892 -0.10467 0.00000 0.07997 0.07997 2.12889 R15 2.05659 -0.00818 0.00000 -0.01034 -0.01034 2.04625 R16 2.06287 -0.11329 0.00000 -0.02281 -0.02281 2.04006 A1 1.54139 0.05363 0.00000 -0.03609 -0.03612 1.50526 A2 2.18688 0.10596 0.00000 0.04636 0.04696 2.23384 A3 2.03683 -0.01044 0.00000 -0.01235 -0.01162 2.02521 A4 0.90632 0.14745 0.00000 0.05553 0.05624 0.96256 A5 1.99761 -0.09131 0.00000 0.03173 0.03252 2.03013 A6 1.98766 -0.05004 0.00000 -0.02628 -0.02800 1.95966 A7 2.13442 0.07240 0.00000 0.05375 0.05381 2.18823 A8 2.03874 -0.01665 0.00000 -0.06028 -0.06031 1.97843 A9 2.08636 -0.05489 0.00000 0.00252 0.00253 2.08889 A10 1.26601 0.09817 0.00000 -0.00659 -0.00456 1.26146 A11 2.10053 0.00367 0.00000 0.03216 0.03146 2.13199 A12 2.13684 -0.02201 0.00000 -0.03336 -0.03321 2.10363 A13 1.66997 0.02536 0.00000 -0.03894 -0.03880 1.63116 A14 2.01326 -0.10318 0.00000 0.04201 0.04171 2.05497 A15 2.01542 0.01248 0.00000 0.00386 0.00431 2.01973 A16 1.25070 0.09361 0.00000 0.05858 0.06366 1.31435 A17 2.03141 -0.09820 0.00000 -0.10980 -0.11132 1.92009 A18 1.66188 0.02367 0.00000 0.05019 0.05028 1.71216 A19 2.13818 -0.02175 0.00000 0.01757 0.01903 2.15721 A20 2.10049 0.00433 0.00000 -0.02338 -0.02617 2.07432 A21 2.01552 0.01204 0.00000 0.00440 0.00544 2.02095 A22 2.15327 0.07821 0.00000 -0.06881 -0.06995 2.08332 A23 2.06920 -0.06306 0.00000 0.00978 0.01036 2.07956 A24 2.03960 -0.01413 0.00000 0.05427 0.05469 2.09429 A25 1.53106 0.05254 0.00000 0.07241 0.07888 1.60995 A26 2.00787 -0.08928 0.00000 -0.08496 -0.08722 1.92066 A27 0.92880 0.14940 0.00000 0.03620 0.03893 0.96774 A28 2.02769 -0.01503 0.00000 0.01953 0.02003 2.04772 A29 2.19706 0.10897 0.00000 -0.00934 -0.01497 2.18209 A30 1.99239 -0.05002 0.00000 0.02064 0.02224 2.01463 D1 1.96259 -0.13406 0.00000 0.01724 0.01895 1.98154 D2 -0.94569 -0.13015 0.00000 0.03718 0.03855 -0.90714 D3 2.64396 0.05662 0.00000 0.01779 0.01713 2.66109 D4 -0.26432 0.06052 0.00000 0.03774 0.03674 -0.22758 D5 -0.07362 -0.05700 0.00000 0.00354 0.00363 -0.06999 D6 -2.98190 -0.05309 0.00000 0.02348 0.02324 -2.95867 D7 -0.01918 -0.00486 0.00000 0.08395 0.08136 0.06218 D8 -2.07784 0.00344 0.00000 0.04250 0.04180 -2.03604 D9 2.41821 -0.03826 0.00000 -0.05175 -0.05047 2.36774 D10 -2.44925 0.03360 0.00000 0.01874 0.01777 -2.43149 D11 1.77527 0.04191 0.00000 -0.02271 -0.02179 1.75347 D12 -0.01186 0.00021 0.00000 -0.11696 -0.11406 -0.12592 D13 2.05280 -0.00929 0.00000 0.05883 0.05624 2.10904 D14 -0.00586 -0.00098 0.00000 0.01738 0.01668 0.01081 D15 -1.79299 -0.04268 0.00000 -0.07687 -0.07559 -1.86858 D16 -1.81017 0.10514 0.00000 -0.04431 -0.04446 -1.85463 D17 2.96620 0.01614 0.00000 0.01820 0.01799 2.98419 D18 0.09895 0.04005 0.00000 0.00563 0.00575 0.10471 D19 1.09197 0.10667 0.00000 -0.07259 -0.07262 1.01935 D20 -0.41485 0.01767 0.00000 -0.01007 -0.01017 -0.42502 D21 3.00109 0.04157 0.00000 -0.02265 -0.02240 2.97869 D22 0.00800 -0.00044 0.00000 -0.09151 -0.08931 -0.08131 D23 2.06533 0.02233 0.00000 -0.03682 -0.03677 2.02856 D24 -2.09130 0.01101 0.00000 -0.04506 -0.04617 -2.13748 D25 2.10359 -0.01093 0.00000 -0.04537 -0.04316 2.06042 D26 -2.12226 0.01184 0.00000 0.00931 0.00937 -2.11289 D27 0.00428 0.00052 0.00000 0.00108 -0.00003 0.00426 D28 -2.05557 -0.02278 0.00000 -0.04770 -0.04597 -2.10154 D29 0.00176 0.00000 0.00000 0.00699 0.00657 0.00833 D30 2.12831 -0.01132 0.00000 -0.00124 -0.00283 2.12548 D31 1.84051 -0.10030 0.00000 -0.14206 -0.13980 1.70070 D32 -1.07457 -0.10298 0.00000 -0.12432 -0.12332 -1.19788 D33 -0.08150 -0.03802 0.00000 -0.04174 -0.04185 -0.12336 D34 -2.99658 -0.04070 0.00000 -0.02400 -0.02536 -3.02194 D35 -2.95503 -0.01550 0.00000 -0.03588 -0.03481 -2.98984 D36 0.41309 -0.01818 0.00000 -0.01814 -0.01832 0.39476 D37 -1.97700 0.13094 0.00000 0.11637 0.11422 -1.86277 D38 0.06337 0.05461 0.00000 0.06257 0.06311 0.12648 D39 -2.67147 -0.06048 0.00000 -0.03359 -0.03371 -2.70518 D40 0.94163 0.12742 0.00000 0.09388 0.09210 1.03373 D41 2.98200 0.05109 0.00000 0.04009 0.04099 3.02299 D42 0.24716 -0.06401 0.00000 -0.05607 -0.05584 0.19132 Item Value Threshold Converged? Maximum Force 0.388187 0.000450 NO RMS Force 0.078870 0.000300 NO Maximum Displacement 0.339192 0.001800 NO RMS Displacement 0.078486 0.001200 NO Predicted change in Energy=-1.301812D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.838811 -0.142403 4.112242 2 6 0 -6.305075 0.663158 3.027885 3 6 0 -7.477227 0.499673 2.381611 4 6 0 -5.390386 -0.416927 0.647665 5 6 0 -4.745062 0.089964 1.723054 6 6 0 -4.297860 -0.806051 2.771258 7 1 0 -4.809341 -0.347198 4.400373 8 1 0 -5.563142 1.254770 2.605748 9 1 0 -4.772043 1.201300 1.905667 10 1 0 -4.395115 -1.869374 2.591260 11 1 0 -4.134087 -0.523131 3.800127 12 1 0 -6.526566 -0.904171 4.470946 13 1 0 -7.844898 1.221271 1.665388 14 1 0 -8.200580 -0.228600 2.729174 15 1 0 -5.502461 -1.476226 0.461513 16 1 0 -5.594239 0.232895 -0.192947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429041 0.000000 3 C 2.468147 1.348458 0.000000 4 C 3.504247 2.769240 2.863850 0.000000 5 C 2.637897 2.113002 2.840121 1.352717 0.000000 6 C 2.147835 2.500668 3.459063 2.419645 1.449677 7 H 1.088471 2.267545 3.451117 3.798065 2.713536 8 H 2.073067 1.038589 2.069814 2.580408 1.674866 9 H 2.795085 1.974628 2.834929 2.140929 1.126563 10 H 2.716629 3.201923 3.893040 2.622543 2.171463 11 H 1.774388 2.591684 3.772917 3.395230 2.250202 12 H 1.087183 2.141961 2.690697 4.018183 3.422422 13 H 3.445444 2.130480 1.081139 3.121551 3.300328 14 H 2.738295 2.115987 1.083707 3.502191 3.613083 15 H 3.901286 3.436192 3.389787 1.081354 2.148974 16 H 4.328431 3.326285 3.200807 1.081875 2.100617 6 7 8 9 10 6 C 0.000000 7 H 1.768099 0.000000 8 H 2.423905 2.520951 0.000000 9 H 2.236863 2.936459 1.057738 0.000000 10 H 1.082828 2.400311 3.335382 3.168778 0.000000 11 H 1.079554 0.920443 2.574815 2.640006 1.828077 12 H 2.804585 1.806671 3.011340 3.753933 3.001320 13 H 4.232548 4.376625 2.468159 3.082299 4.723381 14 H 3.945434 3.782522 3.028481 3.804950 4.146412 15 H 2.689818 4.155687 3.472717 3.128616 2.432408 16 H 3.398017 4.695867 2.979579 2.453161 3.689072 11 12 13 14 15 11 H 0.000000 12 H 2.513791 0.000000 13 H 4.622788 3.758544 0.000000 14 H 4.215454 2.508483 1.833106 0.000000 15 H 3.731914 4.177510 3.769988 3.738810 0.000000 16 H 4.318363 4.890199 3.081518 3.942687 1.832440 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 -1.214400 1.153789 0.096258 2 6 0 -1.007721 -0.159457 -0.427981 3 6 0 -1.320954 -1.309786 0.202073 4 6 0 1.527245 -1.020969 0.279435 5 6 0 1.097352 0.017826 -0.472855 6 6 0 0.926561 1.318962 0.143132 7 1 0 -0.655461 2.060411 -0.128221 8 1 0 -0.373156 -0.179517 -1.249925 9 1 0 0.657058 -0.186105 -1.489563 10 1 0 1.267669 1.434078 1.164361 11 1 0 0.260586 2.090423 -0.212904 12 1 0 -1.723297 1.210120 1.055329 13 1 0 -1.275787 -2.268818 -0.294997 14 1 0 -1.855442 -1.293287 1.144661 15 1 0 1.861385 -0.920682 1.302968 16 1 0 1.787949 -1.948812 -0.212087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5841498 3.6814639 2.3483600 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 230.5846322411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.320791038 A.U. after 16 cycles Convg = 0.5584D-08 -V/T = 1.9992 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 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D+01 6.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D+00 3.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-02 5.63D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-04 3.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-06 2.75D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-08 1.80D-05. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-11 9.79D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-13 4.36D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 4.78D-16 2.55D-09. Inverted reduced A of dimension 323 with in-core refinement. Isotropic polarizability for W= 0.000000 77.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.029063548 -0.046670156 -0.013379465 2 6 -0.082629514 0.013838964 0.069794995 3 6 -0.002449002 0.011595849 0.028512096 4 6 0.033096601 0.017975230 -0.006491107 5 6 0.067743668 -0.035576558 -0.063594671 6 6 -0.029419557 -0.006785973 -0.009649951 7 1 -0.092378721 0.063000697 0.084347204 8 1 -0.061002779 0.042452562 0.053185342 9 1 0.071728431 -0.050739271 -0.060324684 10 1 0.004780528 0.006724034 -0.001548425 11 1 0.113689524 -0.017275209 -0.087667011 12 1 0.002860885 0.004820301 -0.001016922 13 1 0.008320884 -0.008034966 -0.002383203 14 1 0.004953838 0.002405891 -0.003961875 15 1 -0.001570827 0.005996700 0.007527138 16 1 -0.008660410 -0.003728093 0.006650539 ------------------------------------------------------------------- Cartesian Forces: Max 0.113689524 RMS 0.043099735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.246588044 RMS 0.049208357 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.18396 -0.07453 -0.05527 -0.04213 -0.02030 Eigenvalues --- -0.01936 0.00508 0.00863 0.02012 0.02235 Eigenvalues --- 0.02411 0.02462 0.02541 0.02856 0.03586 Eigenvalues --- 0.04083 0.05050 0.06169 0.06571 0.06619 Eigenvalues --- 0.07123 0.07836 0.09980 0.11522 0.14319 Eigenvalues --- 0.15768 0.24968 0.26029 0.31024 0.33060 Eigenvalues --- 0.35948 0.37068 0.37255 0.37644 0.38045 Eigenvalues --- 0.38122 0.38251 0.40580 0.54975 0.57486 Eigenvalues --- 0.73191 1.026761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A9 A23 A27 A4 A16 1 0.27032 -0.26622 -0.25134 0.24356 -0.24022 A8 A10 A24 D7 A1 1 -0.23380 0.23370 0.22767 -0.20933 -0.18133 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04806 -0.08572 -0.00559 -0.18396 2 R2 -0.45604 0.02518 0.03681 -0.07453 3 R3 0.00305 0.08634 -0.04485 -0.05527 4 R4 0.00208 -0.00363 0.00088 -0.04213 5 R5 -0.03352 0.05919 -0.00166 -0.02030 6 R6 -0.00369 0.03166 -0.00790 -0.01936 7 R7 0.46279 -0.01789 0.01186 0.00508 8 R8 -0.00422 -0.00318 0.00529 0.00863 9 R9 -0.00315 -0.00198 0.01433 0.02012 10 R10 -0.04135 -0.06648 -0.00140 0.02235 11 R11 -0.00332 0.00312 0.01110 0.02411 12 R12 -0.00417 0.00256 0.00867 0.02462 13 R13 0.04354 0.09517 0.00811 0.02541 14 R14 0.00240 -0.01517 -0.00746 0.02856 15 R15 0.00177 0.00348 -0.00420 0.03586 16 R16 0.00243 -0.08971 0.01025 0.04083 17 A1 0.02875 -0.18133 0.01908 0.05050 18 A2 -0.02565 -0.07391 0.00474 0.06169 19 A3 -0.03381 0.15416 0.00305 0.06571 20 A4 -0.17960 0.24356 -0.00199 0.06619 21 A5 0.11280 -0.04112 0.00577 0.07123 22 A6 0.02589 -0.03674 0.00594 0.07836 23 A7 0.03750 -0.04011 -0.00007 0.09980 24 A8 -0.03868 -0.23380 -0.01553 0.11522 25 A9 -0.00128 0.27032 0.02229 0.14319 26 A10 -0.16832 0.23370 0.00243 0.15768 27 A11 -0.01399 0.05967 -0.04442 0.24968 28 A12 0.04252 -0.10938 0.01310 0.26029 29 A13 -0.10582 -0.05834 -0.02348 0.31024 30 A14 0.12852 -0.09835 -0.04709 0.33060 31 A15 0.01002 0.03235 -0.00989 0.35948 32 A16 -0.16575 -0.24022 -0.01217 0.37068 33 A17 0.12461 0.10249 0.00558 0.37255 34 A18 -0.11198 0.06099 -0.00614 0.37644 35 A19 0.03305 0.10353 -0.00031 0.38045 36 A20 -0.00048 -0.05151 -0.01046 0.38122 37 A21 0.00750 -0.03192 -0.00933 0.38251 38 A22 0.02448 0.04347 0.07547 0.40580 39 A23 0.00350 -0.26622 -0.00585 0.54975 40 A24 -0.03164 0.22767 -0.00231 0.57486 41 A25 0.01621 0.15968 0.03559 0.73191 42 A26 0.11552 0.06109 0.44178 1.02676 43 A27 -0.20013 -0.25134 0.000001000.00000 44 A28 -0.02141 -0.14991 0.000001000.00000 45 A29 -0.02603 0.09737 0.000001000.00000 46 A30 0.02011 0.01987 0.000001000.00000 47 D1 0.19639 -0.13733 0.000001000.00000 48 D2 0.20896 -0.15764 0.000001000.00000 49 D3 -0.03630 0.10619 0.000001000.00000 50 D4 -0.02373 0.08587 0.000001000.00000 51 D5 0.06045 -0.02513 0.000001000.00000 52 D6 0.07302 -0.04545 0.000001000.00000 53 D7 0.01862 -0.20933 0.000001000.00000 54 D8 0.00506 -0.13197 0.000001000.00000 55 D9 0.08320 -0.07818 0.000001000.00000 56 D10 -0.08957 -0.06586 0.000001000.00000 57 D11 -0.10312 0.01150 0.000001000.00000 58 D12 -0.02499 0.06528 0.000001000.00000 59 D13 0.01587 -0.13732 0.000001000.00000 60 D14 0.00231 -0.05995 0.000001000.00000 61 D15 0.08045 -0.00617 0.000001000.00000 62 D16 -0.11473 0.05704 0.000001000.00000 63 D17 0.12516 -0.00376 0.000001000.00000 64 D18 -0.05459 0.07212 0.000001000.00000 65 D19 -0.13245 0.00866 0.000001000.00000 66 D20 0.10745 -0.05214 0.000001000.00000 67 D21 -0.07231 0.02374 0.000001000.00000 68 D22 -0.01442 -0.09754 0.000001000.00000 69 D23 -0.03440 -0.06024 0.000001000.00000 70 D24 -0.03497 -0.02535 0.000001000.00000 71 D25 0.02932 -0.04568 0.000001000.00000 72 D26 0.00934 -0.00838 0.000001000.00000 73 D27 0.00877 0.02651 0.000001000.00000 74 D28 0.02269 -0.08384 0.000001000.00000 75 D29 0.00270 -0.04654 0.000001000.00000 76 D30 0.00213 -0.01165 0.000001000.00000 77 D31 0.09451 0.05026 0.000001000.00000 78 D32 0.11578 -0.00433 0.000001000.00000 79 D33 0.05017 0.08559 0.000001000.00000 80 D34 0.07144 0.03100 0.000001000.00000 81 D35 -0.12663 0.00344 0.000001000.00000 82 D36 -0.10536 -0.05115 0.000001000.00000 83 D37 -0.19466 -0.14931 0.000001000.00000 84 D38 -0.05725 -0.02634 0.000001000.00000 85 D39 0.04570 0.10106 0.000001000.00000 86 D40 -0.21107 -0.16424 0.000001000.00000 87 D41 -0.07366 -0.04127 0.000001000.00000 88 D42 0.02930 0.08614 0.000001000.00000 RFO step: Lambda0=1.696859137D-04 Lambda=-2.09973315D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.08179157 RMS(Int)= 0.00559667 Iteration 2 RMS(Cart)= 0.00569142 RMS(Int)= 0.00245536 Iteration 3 RMS(Cart)= 0.00004513 RMS(Int)= 0.00245517 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00245517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70050 -0.01872 0.00000 0.01122 0.01247 2.71297 R2 4.05882 0.24659 0.00000 0.04873 0.04872 4.10754 R3 2.05691 -0.07690 0.00000 -0.00828 -0.00828 2.04864 R4 2.05448 -0.00552 0.00000 -0.00988 -0.00988 2.04459 R5 2.54822 -0.04754 0.00000 -0.01019 -0.00904 2.53917 R6 1.96265 -0.04101 0.00000 0.04705 0.04705 2.00970 R7 5.41189 0.09366 0.00000 -0.00167 -0.00167 5.41022 R8 2.04306 -0.00661 0.00000 -0.00479 -0.00479 2.03827 R9 2.04791 -0.00619 0.00000 -0.00697 -0.00697 2.04094 R10 2.55627 -0.04931 0.00000 -0.01164 -0.01280 2.54346 R11 2.04346 -0.00701 0.00000 -0.00322 -0.00322 2.04025 R12 2.04445 -0.00577 0.00000 -0.00613 -0.00613 2.03832 R13 2.73949 -0.01772 0.00000 -0.04474 -0.04598 2.69351 R14 2.12889 -0.06155 0.00000 -0.08782 -0.08782 2.04107 R15 2.04625 -0.00677 0.00000 -0.00228 -0.00228 2.04397 R16 2.04006 -0.07083 0.00000 -0.01182 -0.01182 2.02824 A1 1.50526 0.02468 0.00000 0.08230 0.09035 1.59561 A2 2.23384 0.06707 0.00000 0.02801 0.01535 2.24919 A3 2.02521 -0.00601 0.00000 0.00346 0.00323 2.02843 A4 0.96256 0.09515 0.00000 0.08147 0.08206 1.04462 A5 2.03013 -0.04845 0.00000 -0.10049 -0.10368 1.92645 A6 1.95966 -0.03300 0.00000 0.01493 0.01950 1.97917 A7 2.18823 0.04458 0.00000 -0.06537 -0.06601 2.12222 A8 1.97843 -0.01281 0.00000 0.07552 0.07528 2.05371 A9 2.08889 -0.03104 0.00000 -0.01692 -0.01628 2.07261 A10 1.26146 0.05690 0.00000 0.05692 0.06320 1.32466 A11 2.13199 0.00484 0.00000 -0.02184 -0.02498 2.10701 A12 2.10363 -0.01554 0.00000 0.01944 0.02097 2.12460 A13 1.63116 0.00734 0.00000 0.05582 0.05606 1.68722 A14 2.05497 -0.05480 0.00000 -0.12245 -0.12472 1.93025 A15 2.01973 0.00784 0.00000 0.00212 0.00337 2.02310 A16 1.31435 0.06364 0.00000 0.02538 0.02632 1.34067 A17 1.92009 -0.06917 0.00000 -0.00445 -0.00491 1.91518 A18 1.71216 0.01717 0.00000 -0.01804 -0.01812 1.69404 A19 2.15721 -0.01064 0.00000 -0.03953 -0.03948 2.11772 A20 2.07432 -0.00054 0.00000 0.03399 0.03396 2.10828 A21 2.02095 0.00815 0.00000 0.00556 0.00555 2.02650 A22 2.08332 0.03934 0.00000 0.03882 0.03903 2.12235 A23 2.07956 -0.03163 0.00000 0.03025 0.03041 2.10997 A24 2.09429 -0.00808 0.00000 -0.06942 -0.06972 2.02456 A25 1.60995 0.03752 0.00000 -0.02479 -0.02562 1.58432 A26 1.92066 -0.06185 0.00000 -0.00899 -0.00792 1.91274 A27 0.96774 0.10366 0.00000 0.05939 0.05912 1.02686 A28 2.04772 -0.00557 0.00000 0.01411 0.01419 2.06191 A29 2.18209 0.05205 0.00000 0.01773 0.01733 2.19943 A30 2.01463 -0.02154 0.00000 -0.02396 -0.02421 1.99042 D1 1.98154 -0.07434 0.00000 -0.14498 -0.14407 1.83747 D2 -0.90714 -0.07204 0.00000 -0.11458 -0.11365 -1.02079 D3 2.66109 0.04449 0.00000 0.06927 0.07173 2.73282 D4 -0.22758 0.04679 0.00000 0.09966 0.10215 -0.12544 D5 -0.06999 -0.03137 0.00000 -0.07483 -0.07539 -0.14538 D6 -2.95867 -0.02908 0.00000 -0.04443 -0.04497 -3.00364 D7 0.06218 -0.00155 0.00000 -0.05362 -0.04876 0.01342 D8 -2.03604 0.00379 0.00000 -0.05571 -0.05123 -2.08728 D9 2.36774 -0.02426 0.00000 -0.04152 -0.03699 2.33075 D10 -2.43149 0.01998 0.00000 0.08761 0.08247 -2.34902 D11 1.75347 0.02533 0.00000 0.08551 0.07999 1.83347 D12 -0.12592 -0.00273 0.00000 0.09970 0.09424 -0.03169 D13 2.10904 -0.00423 0.00000 -0.02490 -0.02338 2.08566 D14 0.01081 0.00112 0.00000 -0.02700 -0.02585 -0.01504 D15 -1.86858 -0.02694 0.00000 -0.01280 -0.01161 -1.88019 D16 -1.85463 0.05606 0.00000 0.15677 0.15498 -1.69965 D17 2.98419 0.01047 0.00000 0.03996 0.03853 3.02272 D18 0.10471 0.02261 0.00000 0.04084 0.04095 0.14566 D19 1.01935 0.05695 0.00000 0.13611 0.13628 1.15563 D20 -0.42502 0.01137 0.00000 0.01929 0.01983 -0.40518 D21 2.97869 0.02350 0.00000 0.02018 0.02225 3.00094 D22 -0.08131 -0.00114 0.00000 0.09605 0.09364 0.01233 D23 2.02856 0.01060 0.00000 0.06102 0.05914 2.08771 D24 -2.13748 0.00179 0.00000 0.05634 0.05445 -2.08303 D25 2.06042 -0.00611 0.00000 0.04631 0.04742 2.10784 D26 -2.11289 0.00563 0.00000 0.01128 0.01292 -2.09997 D27 0.00426 -0.00318 0.00000 0.00659 0.00823 0.01248 D28 -2.10154 -0.01350 0.00000 0.03715 0.03685 -2.06469 D29 0.00833 -0.00177 0.00000 0.00212 0.00235 0.01068 D30 2.12548 -0.01058 0.00000 -0.00257 -0.00235 2.12313 D31 1.70070 -0.07003 0.00000 -0.00479 -0.00591 1.69479 D32 -1.19788 -0.06718 0.00000 0.00660 0.00528 -1.19260 D33 -0.12336 -0.02711 0.00000 -0.01903 -0.01913 -0.14248 D34 -3.02194 -0.02427 0.00000 -0.00764 -0.00793 -3.02987 D35 -2.98984 -0.01512 0.00000 -0.02055 -0.02041 -3.01025 D36 0.39476 -0.01228 0.00000 -0.00915 -0.00921 0.38555 D37 -1.86277 0.09150 0.00000 0.02282 0.02194 -1.84083 D38 0.12648 0.04022 0.00000 0.00180 0.00144 0.12792 D39 -2.70518 -0.05243 0.00000 -0.02472 -0.02483 -2.73001 D40 1.03373 0.08539 0.00000 0.02557 0.02457 1.05830 D41 3.02299 0.03411 0.00000 0.00455 0.00406 3.02704 D42 0.19132 -0.05854 0.00000 -0.02197 -0.02221 0.16911 Item Value Threshold Converged? Maximum Force 0.246588 0.000450 NO RMS Force 0.049208 0.000300 NO Maximum Displacement 0.441685 0.001800 NO RMS Displacement 0.083745 0.001200 NO Predicted change in Energy=-1.031845D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.847854 -0.124915 4.075033 2 6 0 -6.340511 0.764179 3.061197 3 6 0 -7.473834 0.504769 2.387595 4 6 0 -5.399651 -0.428207 0.648658 5 6 0 -4.721777 0.025374 1.719318 6 6 0 -4.283651 -0.852868 2.752925 7 1 0 -4.834943 -0.242514 4.443048 8 1 0 -5.667251 1.488499 2.669938 9 1 0 -4.689279 1.080267 1.948968 10 1 0 -4.402416 -1.917336 2.602231 11 1 0 -4.069151 -0.576110 3.767500 12 1 0 -6.505856 -0.934529 4.361702 13 1 0 -7.889584 1.231797 1.707910 14 1 0 -8.128200 -0.307315 2.668253 15 1 0 -5.522924 -1.485613 0.468816 16 1 0 -5.620011 0.223472 -0.182128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435639 0.000000 3 C 2.426470 1.343672 0.000000 4 C 3.468849 2.850850 2.862968 0.000000 5 C 2.615345 2.228626 2.872322 1.345942 0.000000 6 C 2.173618 2.634491 3.486246 2.419449 1.425345 7 H 1.084091 2.278086 3.427399 3.840673 2.739211 8 H 2.147094 1.063486 2.076339 2.798383 1.984524 9 H 2.704609 2.015820 2.877036 2.114456 1.080090 10 H 2.733351 3.340267 3.917431 2.651118 2.157695 11 H 1.860629 2.730259 3.829400 3.394006 2.232209 12 H 1.081952 2.145754 2.627862 3.907269 3.329647 13 H 3.407726 2.109426 1.078605 3.174491 3.389777 14 H 2.685568 2.120929 1.080020 3.396816 3.551743 15 H 3.868058 3.528520 3.383694 1.079651 2.118648 16 H 4.277465 3.366102 3.181080 1.078634 2.112241 6 7 8 9 10 6 C 0.000000 7 H 1.879619 0.000000 8 H 2.720889 2.614012 0.000000 9 H 2.132579 2.826907 1.281749 0.000000 10 H 1.081621 2.526008 3.633745 3.081341 0.000000 11 H 1.073298 1.074285 2.832168 2.536770 1.807707 12 H 2.744636 1.810374 3.071870 3.630515 2.913093 13 H 4.294256 4.357224 2.435191 3.212945 4.783010 14 H 3.883987 3.741609 3.046510 3.777424 4.059310 15 H 2.674568 4.220560 3.702852 3.077264 2.448138 16 H 3.399839 4.714417 3.120386 2.478291 3.717291 11 12 13 14 15 11 H 0.000000 12 H 2.533589 0.000000 13 H 4.701717 3.694629 0.000000 14 H 4.213843 2.427585 1.829771 0.000000 15 H 3.717790 4.052704 3.810610 3.607406 0.000000 16 H 4.317877 4.772011 3.120885 3.833722 1.831428 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 -1.045523 1.260645 0.127242 2 6 0 -1.113919 -0.043306 -0.469494 3 6 0 -1.470771 -1.125487 0.242543 4 6 0 1.391065 -1.205857 0.238232 5 6 0 1.114187 -0.091028 -0.463234 6 6 0 1.127091 1.197387 0.146215 7 1 0 -0.472880 2.124780 -0.189943 8 1 0 -0.629709 -0.183903 -1.405857 9 1 0 0.651190 -0.149412 -1.437308 10 1 0 1.483359 1.276501 1.164409 11 1 0 0.599693 2.065215 -0.201193 12 1 0 -1.428769 1.345663 1.135465 13 1 0 -1.623577 -2.077444 -0.241003 14 1 0 -1.846989 -1.042807 1.251536 15 1 0 1.758686 -1.154525 1.252070 16 1 0 1.496221 -2.158191 -0.257200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924680 3.5685719 2.3246538 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 229.0869853221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.419786840 A.U. after 15 cycles Convg = 0.3082D-08 -V/T = 2.0001 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 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D+01 6.47D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D+00 3.70D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-04 2.72D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-06 1.91D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.40D-09 1.39D-05. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-11 6.63D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-14 2.83D-08. Inverted reduced A of dimension 324 with in-core refinement. Isotropic polarizability for W= 0.000000 75.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001760317 -0.033309268 -0.027016146 2 6 -0.049155495 0.003737472 0.046464724 3 6 -0.006181196 0.018175190 0.018906355 4 6 0.026911508 0.007989498 -0.006624445 5 6 0.047493154 -0.030637517 -0.036092220 6 6 -0.041195389 -0.015496105 0.006899657 7 1 -0.067210620 0.054988700 0.057475320 8 1 -0.037441706 0.024032571 0.033905132 9 1 0.039839332 -0.023433050 -0.036613870 10 1 0.003965897 0.004445208 -0.002113845 11 1 0.082172515 -0.013042768 -0.059950711 12 1 0.001294162 0.005089780 0.001524467 13 1 0.006070952 -0.007256708 -0.004630288 14 1 0.004849882 0.001477848 -0.002160148 15 1 -0.001865841 0.004356914 0.003289093 16 1 -0.007786840 -0.001117766 0.006736925 ------------------------------------------------------------------- Cartesian Forces: Max 0.082172515 RMS 0.029857258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.151949355 RMS 0.031435992 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04654 -0.03589 -0.02538 -0.00544 -0.00066 Eigenvalues --- 0.01001 0.01989 0.02399 0.02438 0.02542 Eigenvalues --- 0.02852 0.02876 0.03092 0.03439 0.03880 Eigenvalues --- 0.04347 0.05019 0.06329 0.06440 0.06479 Eigenvalues --- 0.06955 0.07667 0.11727 0.12137 0.14673 Eigenvalues --- 0.16326 0.25031 0.31488 0.33662 0.36259 Eigenvalues --- 0.36773 0.37884 0.38069 0.38214 0.38313 Eigenvalues --- 0.38510 0.38728 0.38813 0.48914 0.56595 Eigenvalues --- 0.60197 0.704791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A4 D7 A27 A16 1 0.24467 0.24208 -0.23957 -0.23513 -0.23041 D1 D4 A14 D42 D12 1 -0.20192 0.19941 -0.18813 0.18667 0.18617 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04897 -0.02445 0.00712 -0.04654 2 R2 -0.47370 -0.01518 -0.03960 -0.03589 3 R3 0.00237 0.06819 -0.00133 -0.02538 4 R4 0.00123 -0.00970 -0.01569 -0.00544 5 R5 -0.04415 0.02915 -0.00072 -0.00066 6 R6 -0.00324 0.02688 -0.00259 0.01001 7 R7 0.48787 -0.01441 -0.00467 0.01989 8 R8 -0.00509 -0.00184 -0.00564 0.02399 9 R9 -0.00403 -0.00285 -0.00240 0.02438 10 R10 -0.04411 -0.03257 0.00828 0.02542 11 R11 -0.00407 0.00296 -0.00573 0.02852 12 R12 -0.00509 0.00179 0.00095 0.02876 13 R13 0.04592 0.02524 0.00197 0.03092 14 R14 -0.00135 -0.03375 -0.02123 0.03439 15 R15 0.00119 0.00834 0.00079 0.03880 16 R16 0.00113 -0.06192 0.01200 0.04347 17 A1 0.02707 -0.05174 0.00332 0.05019 18 A2 -0.01480 -0.10894 -0.00060 0.06329 19 A3 -0.02197 0.11974 0.00056 0.06440 20 A4 -0.19436 0.24208 0.00193 0.06479 21 A5 0.10943 -0.09269 0.00534 0.06955 22 A6 0.01478 0.03890 -0.00337 0.07667 23 A7 0.02226 -0.06773 -0.00533 0.11727 24 A8 -0.03183 -0.12426 -0.00447 0.12137 25 A9 0.00408 0.17440 0.00181 0.14673 26 A10 -0.16723 0.24467 -0.00717 0.16326 27 A11 -0.00128 0.02932 0.03694 0.25031 28 A12 0.03266 -0.06428 -0.08360 0.31488 29 A13 -0.10520 -0.00343 0.00109 0.33662 30 A14 0.11564 -0.18813 0.00575 0.36259 31 A15 0.00935 0.02149 -0.00788 0.36773 32 A16 -0.16762 -0.23041 0.02552 0.37884 33 A17 0.11408 0.16085 0.01034 0.38069 34 A18 -0.10420 0.01624 -0.00038 0.38214 35 A19 0.03302 0.06434 0.00871 0.38313 36 A20 0.00017 -0.02935 -0.01963 0.38510 37 A21 0.00927 -0.02101 0.00303 0.38728 38 A22 0.02100 0.07294 -0.00390 0.38813 39 A23 0.00617 -0.17735 -0.00615 0.48914 40 A24 -0.03185 0.12184 -0.00645 0.56595 41 A25 0.02976 0.06598 0.14127 0.60197 42 A26 0.10559 0.07137 -0.23332 0.70479 43 A27 -0.20012 -0.23513 0.000001000.00000 44 A28 -0.02062 -0.11136 0.000001000.00000 45 A29 -0.01649 0.09322 0.000001000.00000 46 A30 0.01382 -0.02951 0.000001000.00000 47 D1 0.18418 -0.20192 0.000001000.00000 48 D2 0.20578 -0.15968 0.000001000.00000 49 D3 -0.05601 0.15718 0.000001000.00000 50 D4 -0.03440 0.19941 0.000001000.00000 51 D5 0.04983 -0.09683 0.000001000.00000 52 D6 0.07143 -0.05459 0.000001000.00000 53 D7 0.00060 -0.23957 0.000001000.00000 54 D8 -0.01322 -0.16249 0.000001000.00000 55 D9 0.06350 -0.04582 0.000001000.00000 56 D10 -0.06617 -0.00758 0.000001000.00000 57 D11 -0.07999 0.06949 0.000001000.00000 58 D12 -0.00327 0.18617 0.000001000.00000 59 D13 0.01382 -0.15296 0.000001000.00000 60 D14 0.00001 -0.07589 0.000001000.00000 61 D15 0.07672 0.04079 0.000001000.00000 62 D16 -0.08246 0.17760 0.000001000.00000 63 D17 0.14236 0.04320 0.000001000.00000 64 D18 -0.04456 0.10125 0.000001000.00000 65 D19 -0.10987 0.08755 0.000001000.00000 66 D20 0.11494 -0.04685 0.000001000.00000 67 D21 -0.07198 0.01120 0.000001000.00000 68 D22 -0.00199 -0.03289 0.000001000.00000 69 D23 -0.02176 -0.04017 0.000001000.00000 70 D24 -0.02163 0.00223 0.000001000.00000 71 D25 0.02183 -0.00441 0.000001000.00000 72 D26 0.00205 -0.01169 0.000001000.00000 73 D27 0.00218 0.03071 0.000001000.00000 74 D28 0.02072 -0.04993 0.000001000.00000 75 D29 0.00094 -0.05721 0.000001000.00000 76 D30 0.00107 -0.01481 0.000001000.00000 77 D31 0.08032 0.15479 0.000001000.00000 78 D32 0.10706 0.05504 0.000001000.00000 79 D33 0.04408 0.10168 0.000001000.00000 80 D34 0.07082 0.00194 0.000001000.00000 81 D35 -0.14298 0.04387 0.000001000.00000 82 D36 -0.11624 -0.05588 0.000001000.00000 83 D37 -0.18264 -0.18001 0.000001000.00000 84 D38 -0.04776 -0.08531 0.000001000.00000 85 D39 0.05304 0.13266 0.000001000.00000 86 D40 -0.20334 -0.12600 0.000001000.00000 87 D41 -0.06846 -0.03130 0.000001000.00000 88 D42 0.03234 0.18667 0.000001000.00000 RFO step: Lambda0=1.065866596D-03 Lambda=-1.36209219D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.06347413 RMS(Int)= 0.01214051 Iteration 2 RMS(Cart)= 0.01019379 RMS(Int)= 0.00460733 Iteration 3 RMS(Cart)= 0.00030255 RMS(Int)= 0.00459820 Iteration 4 RMS(Cart)= 0.00000335 RMS(Int)= 0.00459820 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00459820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71297 -0.01319 0.00000 0.01493 0.01559 2.72855 R2 4.10754 0.15195 0.00000 -0.12646 -0.12846 3.97908 R3 2.04864 -0.04925 0.00000 -0.01802 -0.01802 2.03062 R4 2.04459 -0.00419 0.00000 -0.00503 -0.00503 2.03957 R5 2.53917 -0.02590 0.00000 -0.01900 -0.01817 2.52100 R6 2.00970 -0.01981 0.00000 0.01052 0.01052 2.02022 R7 5.41022 0.05380 0.00000 0.03882 0.04083 5.45105 R8 2.03827 -0.00431 0.00000 -0.00424 -0.00424 2.03403 R9 2.04094 -0.00461 0.00000 -0.00399 -0.00399 2.03696 R10 2.54346 -0.02713 0.00000 -0.02296 -0.02465 2.51881 R11 2.04025 -0.00460 0.00000 -0.00416 -0.00416 2.03609 R12 2.03832 -0.00427 0.00000 -0.00405 -0.00405 2.03427 R13 2.69351 -0.00953 0.00000 0.02606 0.02510 2.71861 R14 2.04107 -0.02947 0.00000 0.00105 0.00105 2.04213 R15 2.04397 -0.00452 0.00000 -0.01065 -0.01065 2.03332 R16 2.02824 -0.04361 0.00000 0.01995 0.01995 2.04819 A1 1.59561 0.01947 0.00000 0.04348 0.04085 1.63646 A2 2.24919 0.02908 0.00000 0.01107 0.00415 2.25334 A3 2.02843 -0.00152 0.00000 0.01636 0.01544 2.04387 A4 1.04462 0.06654 0.00000 0.07709 0.07983 1.12445 A5 1.92645 -0.03610 0.00000 -0.02853 -0.02838 1.89808 A6 1.97917 -0.01362 0.00000 0.00153 0.00124 1.98041 A7 2.12222 0.02405 0.00000 -0.00398 -0.00500 2.11722 A8 2.05371 -0.00696 0.00000 -0.01781 -0.01732 2.03639 A9 2.07261 -0.01673 0.00000 0.01756 0.01787 2.09048 A10 1.32466 0.03854 0.00000 0.02502 0.02772 1.35237 A11 2.10701 0.00067 0.00000 0.01138 0.01133 2.11833 A12 2.12460 -0.00711 0.00000 -0.00974 -0.01024 2.11436 A13 1.68722 0.00611 0.00000 0.01024 0.00909 1.69631 A14 1.93025 -0.04006 0.00000 -0.05328 -0.05442 1.87583 A15 2.02310 0.00506 0.00000 0.00338 0.00351 2.02661 A16 1.34067 0.03882 0.00000 0.02070 0.01876 1.35943 A17 1.91518 -0.04128 0.00000 -0.05562 -0.05498 1.86020 A18 1.69404 0.00707 0.00000 0.00976 0.01053 1.70457 A19 2.11772 -0.00724 0.00000 0.00616 0.00696 2.12468 A20 2.10828 0.00087 0.00000 -0.00290 -0.00340 2.10488 A21 2.02650 0.00496 0.00000 0.00336 0.00285 2.02936 A22 2.12235 0.02535 0.00000 0.00575 0.00694 2.12929 A23 2.10997 -0.01847 0.00000 -0.00998 -0.01090 2.09906 A24 2.02456 -0.00696 0.00000 0.00152 0.00099 2.02556 A25 1.58432 0.01971 0.00000 0.06300 0.06677 1.65109 A26 1.91274 -0.03610 0.00000 -0.06598 -0.06800 1.84474 A27 1.02686 0.07074 0.00000 0.19229 0.20367 1.23053 A28 2.06191 -0.00215 0.00000 0.02557 0.02216 2.08407 A29 2.19943 0.03057 0.00000 -0.01656 -0.04887 2.15056 A30 1.99042 -0.01286 0.00000 0.05594 0.05810 2.04852 D1 1.83747 -0.05385 0.00000 -0.04360 -0.04415 1.79331 D2 -1.02079 -0.05235 0.00000 -0.02949 -0.02992 -1.05071 D3 2.73282 0.04275 0.00000 0.10338 0.10302 2.83584 D4 -0.12544 0.04424 0.00000 0.11750 0.11725 -0.00818 D5 -0.14538 -0.02298 0.00000 -0.03887 -0.03879 -0.18417 D6 -3.00364 -0.02148 0.00000 -0.02475 -0.02456 -3.02820 D7 0.01342 -0.00028 0.00000 -0.02165 -0.02638 -0.01296 D8 -2.08728 0.00186 0.00000 -0.06108 -0.06017 -2.14745 D9 2.33075 -0.01518 0.00000 -0.19815 -0.18511 2.14564 D10 -2.34902 0.01483 0.00000 0.04161 0.03198 -2.31704 D11 1.83347 0.01697 0.00000 0.00218 -0.00181 1.83165 D12 -0.03169 -0.00007 0.00000 -0.13488 -0.12675 -0.15844 D13 2.08566 -0.00180 0.00000 0.00860 0.00102 2.08667 D14 -0.01504 0.00034 0.00000 -0.03083 -0.03278 -0.04782 D15 -1.88019 -0.01670 0.00000 -0.16790 -0.15772 -2.03791 D16 -1.69965 0.03999 0.00000 0.07626 0.07660 -1.62306 D17 3.02272 0.00989 0.00000 0.05206 0.05176 3.07448 D18 0.14566 0.01541 0.00000 0.02860 0.02935 0.17500 D19 1.15563 0.04011 0.00000 0.05641 0.05629 1.21192 D20 -0.40518 0.01000 0.00000 0.03220 0.03145 -0.37374 D21 3.00094 0.01553 0.00000 0.00874 0.00903 3.00997 D22 0.01233 0.00061 0.00000 -0.01309 -0.01365 -0.00132 D23 2.08771 0.00667 0.00000 0.00314 0.00240 2.09010 D24 -2.08303 0.00084 0.00000 -0.00832 -0.00860 -2.09163 D25 2.10784 -0.00045 0.00000 -0.00389 -0.00379 2.10406 D26 -2.09997 0.00560 0.00000 0.01235 0.01226 -2.08771 D27 0.01248 -0.00023 0.00000 0.00088 0.00126 0.01374 D28 -2.06469 -0.00612 0.00000 -0.01413 -0.01439 -2.07908 D29 0.01068 -0.00007 0.00000 0.00210 0.00166 0.01234 D30 2.12313 -0.00590 0.00000 -0.00936 -0.00934 2.11379 D31 1.69479 -0.04213 0.00000 -0.08213 -0.08265 1.61214 D32 -1.19260 -0.04072 0.00000 -0.06944 -0.06906 -1.26166 D33 -0.14248 -0.01627 0.00000 -0.02815 -0.02824 -0.17073 D34 -3.02987 -0.01486 0.00000 -0.01546 -0.01465 -3.04452 D35 -3.01025 -0.01087 0.00000 -0.05758 -0.05842 -3.06867 D36 0.38555 -0.00946 0.00000 -0.04489 -0.04483 0.34072 D37 -1.84083 0.05514 0.00000 0.07722 0.07755 -1.76328 D38 0.12792 0.02433 0.00000 0.04377 0.04456 0.17248 D39 -2.73001 -0.04198 0.00000 -0.25253 -0.24913 -2.97914 D40 1.05830 0.05190 0.00000 0.06348 0.06280 1.12109 D41 3.02704 0.02109 0.00000 0.03003 0.02980 3.05685 D42 0.16911 -0.04522 0.00000 -0.26627 -0.26388 -0.09477 Item Value Threshold Converged? Maximum Force 0.151949 0.000450 NO RMS Force 0.031436 0.000300 NO Maximum Displacement 0.324545 0.001800 NO RMS Displacement 0.067080 0.001200 NO Predicted change in Energy=-7.432050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.862911 -0.174890 4.054130 2 6 0 -6.375286 0.772129 3.092135 3 6 0 -7.480477 0.517540 2.389679 4 6 0 -5.394395 -0.434897 0.639853 5 6 0 -4.699790 0.009259 1.687168 6 6 0 -4.331020 -0.852695 2.778355 7 1 0 -4.884190 -0.231903 4.494043 8 1 0 -5.702270 1.535536 2.764825 9 1 0 -4.605616 1.070525 1.867851 10 1 0 -4.477875 -1.914582 2.685747 11 1 0 -3.897409 -0.488330 3.702456 12 1 0 -6.497693 -1.009969 4.308231 13 1 0 -7.897605 1.247267 1.717330 14 1 0 -8.111569 -0.323043 2.628500 15 1 0 -5.578006 -1.485359 0.485844 16 1 0 -5.600782 0.212363 -0.195184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443887 0.000000 3 C 2.422061 1.334056 0.000000 4 C 3.456067 2.903919 2.884573 0.000000 5 C 2.643723 2.315857 2.912747 1.332899 0.000000 6 C 2.105638 2.630121 3.456543 2.424565 1.438626 7 H 1.074555 2.279648 3.425014 3.893109 2.823245 8 H 2.147946 1.069052 2.083043 2.914258 2.120338 9 H 2.812769 2.172474 2.973705 2.096770 1.080648 10 H 2.611001 3.314172 3.875370 2.686105 2.178892 11 H 2.021167 2.846247 3.946331 3.409305 2.225488 12 H 1.079292 2.160959 2.641967 3.873625 3.337852 13 H 3.409273 2.105540 1.076360 3.202607 3.429227 14 H 2.666614 2.104527 1.077910 3.369014 3.554823 15 H 3.811977 3.539020 3.354934 1.077452 2.109106 16 H 4.274967 3.423399 3.210592 1.076488 2.096732 6 7 8 9 10 6 C 0.000000 7 H 1.906558 0.000000 8 H 2.753935 2.604475 0.000000 9 H 2.145506 2.944624 1.491123 0.000000 10 H 1.075987 2.503285 3.661790 3.097763 0.000000 11 H 1.083855 1.290775 2.869269 2.509455 1.845219 12 H 2.657015 1.800917 3.081297 3.723421 2.744166 13 H 4.272721 4.356461 2.449457 3.300164 4.757066 14 H 3.820411 3.728878 3.045918 3.848678 3.967368 15 H 2.685302 4.256547 3.786159 3.063989 2.496817 16 H 3.404200 4.764423 3.243877 2.445999 3.752942 11 12 13 14 15 11 H 0.000000 12 H 2.720394 0.000000 13 H 4.791095 3.710477 0.000000 14 H 4.351993 2.428572 1.828082 0.000000 15 H 3.763651 3.960109 3.790032 3.515806 0.000000 16 H 4.310922 4.751767 3.162931 3.816267 1.829365 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 -1.040948 1.238948 0.156446 2 6 0 -1.153010 -0.053533 -0.477388 3 6 0 -1.463498 -1.145012 0.224023 4 6 0 1.420683 -1.185122 0.249491 5 6 0 1.162546 -0.085927 -0.458856 6 6 0 1.064508 1.211291 0.155360 7 1 0 -0.565507 2.132213 -0.205080 8 1 0 -0.712571 -0.152671 -1.446437 9 1 0 0.778379 -0.164578 -1.465847 10 1 0 1.357749 1.332585 1.183487 11 1 0 0.714048 2.092092 -0.370099 12 1 0 -1.386370 1.318320 1.175885 13 1 0 -1.607271 -2.097547 -0.256139 14 1 0 -1.795319 -1.074511 1.247163 15 1 0 1.719765 -1.135825 1.283426 16 1 0 1.555413 -2.133950 -0.240815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5693705 3.5215170 2.3125961 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 228.1358449047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.493405283 A.U. after 13 cycles Convg = 0.6381D-08 -V/T = 2.0008 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 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.61D+01 5.49D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D+00 2.59D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-02 2.19D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-04 2.14D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-07 1.39D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-09 9.56D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-12 4.58D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.22D-14 2.35D-08. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 70.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.020314080 -0.038912507 -0.039242281 2 6 -0.029847132 0.000554273 0.033793279 3 6 -0.010539231 0.017708454 0.019260544 4 6 0.024767257 0.003910252 -0.012136350 5 6 0.032858572 -0.024569679 -0.023355107 6 6 -0.046883905 0.010973798 0.027443785 7 1 -0.047322704 0.042154812 0.045896885 8 1 -0.025051684 0.015429667 0.022384539 9 1 0.024965153 -0.016829780 -0.022914654 10 1 0.007238000 0.001702910 -0.002195895 11 1 0.051578597 -0.014389210 -0.050012335 12 1 -0.000737975 0.004432164 0.000918686 13 1 0.005800513 -0.005666137 -0.005364745 14 1 0.002870576 0.000891430 -0.002108716 15 1 -0.001577085 0.002848154 0.002458039 16 1 -0.008433032 -0.000238600 0.005174324 ------------------------------------------------------------------- Cartesian Forces: Max 0.051578597 RMS 0.023702039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081430984 RMS 0.020724070 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02768 -0.00889 -0.00338 0.00258 0.00708 Eigenvalues --- 0.01303 0.02486 0.02618 0.02641 0.02879 Eigenvalues --- 0.03097 0.03115 0.03949 0.04387 0.05369 Eigenvalues --- 0.05628 0.06403 0.06429 0.06708 0.07138 Eigenvalues --- 0.07606 0.07936 0.12325 0.12514 0.15027 Eigenvalues --- 0.15872 0.22627 0.29175 0.33916 0.35948 Eigenvalues --- 0.36575 0.37711 0.38554 0.38721 0.38843 Eigenvalues --- 0.39212 0.39284 0.39638 0.42337 0.47630 Eigenvalues --- 0.60109 0.684091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R2 D4 D3 D39 D42 1 0.53106 -0.36450 -0.35495 0.28208 0.27381 R7 A4 D10 A27 D9 1 -0.22314 -0.21256 -0.15070 -0.13673 0.12710 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05240 -0.09540 -0.04606 -0.02768 2 R2 -0.49144 0.53106 0.00269 -0.00889 3 R3 0.00093 -0.02474 -0.00602 -0.00338 4 R4 0.00067 0.00700 -0.01165 0.00258 5 R5 -0.04863 0.03512 0.00068 0.00708 6 R6 -0.00305 -0.00710 -0.00016 0.01303 7 R7 0.50182 -0.22314 0.00450 0.02486 8 R8 -0.00570 -0.00168 0.01006 0.02618 9 R9 -0.00458 -0.00005 -0.00304 0.02641 10 R10 -0.04805 0.04083 0.00399 0.02879 11 R11 -0.00464 -0.00086 -0.00098 0.03097 12 R12 -0.00568 -0.00225 0.00829 0.03115 13 R13 0.05071 -0.09394 0.01011 0.03949 14 R14 -0.00150 -0.00031 -0.00095 0.04387 15 R15 0.00023 0.00208 -0.01166 0.05369 16 R16 0.00218 -0.01390 -0.00244 0.05628 17 A1 0.03206 -0.08352 0.00023 0.06403 18 A2 -0.00539 0.04976 0.00237 0.06429 19 A3 -0.01511 -0.02156 0.00713 0.06708 20 A4 -0.19528 -0.21256 -0.00168 0.07138 21 A5 0.10409 0.01572 0.00240 0.07606 22 A6 0.01152 -0.06623 -0.00363 0.07936 23 A7 0.01944 0.01365 0.00183 0.12325 24 A8 -0.03227 0.01796 -0.00615 0.12514 25 A9 0.00579 -0.02775 -0.00466 0.15027 26 A10 -0.16846 0.01699 0.00341 0.15872 27 A11 0.00179 -0.00099 -0.01988 0.22627 28 A12 0.02861 -0.01074 -0.10588 0.29175 29 A13 -0.10199 -0.03015 0.00887 0.33916 30 A14 0.10946 0.05134 -0.00878 0.35948 31 A15 0.00827 0.00256 0.01289 0.36575 32 A16 -0.16529 0.09395 -0.02291 0.37711 33 A17 0.10686 -0.00928 -0.00310 0.38554 34 A18 -0.10322 -0.03710 -0.00377 0.38721 35 A19 0.02714 -0.02149 -0.00138 0.38843 36 A20 0.00310 0.00220 -0.00070 0.39212 37 A21 0.00843 0.00757 -0.00336 0.39284 38 A22 0.01448 -0.00933 -0.00374 0.39638 39 A23 0.00892 0.00405 0.01662 0.42337 40 A24 -0.02912 0.00319 -0.13947 0.47630 41 A25 0.03599 -0.09421 -0.00152 0.60109 42 A26 0.09908 -0.03813 -0.05142 0.68409 43 A27 -0.19876 -0.13673 0.000001000.00000 44 A28 -0.00834 0.01053 0.000001000.00000 45 A29 -0.00223 0.04143 0.000001000.00000 46 A30 0.01121 -0.04919 0.000001000.00000 47 D1 0.17693 0.02698 0.000001000.00000 48 D2 0.20243 0.01743 0.000001000.00000 49 D3 -0.05537 -0.35495 0.000001000.00000 50 D4 -0.02988 -0.36450 0.000001000.00000 51 D5 0.04175 0.06394 0.000001000.00000 52 D6 0.06725 0.05439 0.000001000.00000 53 D7 0.00601 0.02871 0.000001000.00000 54 D8 -0.02585 0.06392 0.000001000.00000 55 D9 0.01791 0.12710 0.000001000.00000 56 D10 -0.03588 -0.15070 0.000001000.00000 57 D11 -0.06774 -0.11550 0.000001000.00000 58 D12 -0.02398 -0.05231 0.000001000.00000 59 D13 0.03194 -0.02655 0.000001000.00000 60 D14 0.00007 0.00866 0.000001000.00000 61 D15 0.04384 0.07184 0.000001000.00000 62 D16 -0.07013 -0.10047 0.000001000.00000 63 D17 0.15384 -0.07509 0.000001000.00000 64 D18 -0.04023 -0.02971 0.000001000.00000 65 D19 -0.10263 -0.08273 0.000001000.00000 66 D20 0.12134 -0.05735 0.000001000.00000 67 D21 -0.07274 -0.01197 0.000001000.00000 68 D22 -0.00084 -0.00219 0.000001000.00000 69 D23 -0.01703 -0.00326 0.000001000.00000 70 D24 -0.01624 -0.01379 0.000001000.00000 71 D25 0.01712 0.00259 0.000001000.00000 72 D26 0.00093 0.00151 0.000001000.00000 73 D27 0.00172 -0.00901 0.000001000.00000 74 D28 0.01764 0.00914 0.000001000.00000 75 D29 0.00144 0.00806 0.000001000.00000 76 D30 0.00223 -0.00247 0.000001000.00000 77 D31 0.06607 0.04441 0.000001000.00000 78 D32 0.09612 0.05325 0.000001000.00000 79 D33 0.03936 -0.00160 0.000001000.00000 80 D34 0.06941 0.00724 0.000001000.00000 81 D35 -0.15284 0.05522 0.000001000.00000 82 D36 -0.12279 0.06407 0.000001000.00000 83 D37 -0.17568 0.04776 0.000001000.00000 84 D38 -0.03779 -0.05405 0.000001000.00000 85 D39 0.03952 0.28208 0.000001000.00000 86 D40 -0.19937 0.03949 0.000001000.00000 87 D41 -0.06148 -0.06233 0.000001000.00000 88 D42 0.01583 0.27381 0.000001000.00000 RFO step: Lambda0=3.425846341D-02 Lambda=-7.95430620D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.05085068 RMS(Int)= 0.00259583 Iteration 2 RMS(Cart)= 0.00356403 RMS(Int)= 0.00044352 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00044351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72855 -0.00732 0.00000 -0.04553 -0.04588 2.68267 R2 3.97908 0.08143 0.00000 0.22330 0.22320 4.20228 R3 2.03062 -0.02655 0.00000 -0.01004 -0.01004 2.02058 R4 2.03957 -0.00278 0.00000 -0.00217 -0.00217 2.03740 R5 2.52100 -0.01436 0.00000 0.01180 0.01173 2.53273 R6 2.02022 -0.01161 0.00000 0.00312 0.00312 2.02333 R7 5.45105 0.03760 0.00000 -0.13071 -0.13062 5.32043 R8 2.03403 -0.00274 0.00000 -0.00292 -0.00292 2.03110 R9 2.03696 -0.00284 0.00000 -0.00182 -0.00182 2.03513 R10 2.51881 -0.01513 0.00000 0.01615 0.01620 2.53501 R11 2.03609 -0.00286 0.00000 -0.00217 -0.00217 2.03392 R12 2.03427 -0.00254 0.00000 -0.00336 -0.00336 2.03091 R13 2.71861 -0.00533 0.00000 -0.04644 -0.04609 2.67252 R14 2.04213 -0.01818 0.00000 -0.00145 -0.00145 2.04068 R15 2.03332 -0.00248 0.00000 0.00031 0.00031 2.03363 R16 2.04819 -0.02684 0.00000 -0.01752 -0.01752 2.03067 A1 1.63646 0.01326 0.00000 -0.00148 -0.00249 1.63398 A2 2.25334 0.01092 0.00000 -0.02329 -0.02364 2.22970 A3 2.04387 0.00031 0.00000 0.01302 0.01310 2.05697 A4 1.12445 0.04934 0.00000 0.00353 0.00426 1.12871 A5 1.89808 -0.02504 0.00000 -0.03046 -0.03005 1.86803 A6 1.98041 -0.00632 0.00000 0.00837 0.00842 1.98883 A7 2.11722 0.01618 0.00000 0.01545 0.01594 2.13316 A8 2.03639 -0.00527 0.00000 0.00394 0.00366 2.04004 A9 2.09048 -0.01054 0.00000 -0.01818 -0.01843 2.07205 A10 1.35237 0.02621 0.00000 0.03010 0.02959 1.38196 A11 2.11833 0.00048 0.00000 -0.00054 -0.00070 2.11763 A12 2.11436 -0.00427 0.00000 -0.00456 -0.00416 2.11020 A13 1.69631 0.00328 0.00000 -0.01214 -0.01176 1.68455 A14 1.87583 -0.02830 0.00000 -0.01324 -0.01327 1.86256 A15 2.02661 0.00333 0.00000 0.00381 0.00360 2.03021 A16 1.35943 0.02265 0.00000 0.07411 0.07390 1.43333 A17 1.86020 -0.02844 0.00000 -0.04427 -0.04394 1.81626 A18 1.70457 0.00583 0.00000 -0.01720 -0.01766 1.68691 A19 2.12468 -0.00334 0.00000 -0.01773 -0.01714 2.10754 A20 2.10488 0.00050 0.00000 0.00813 0.00832 2.11321 A21 2.02936 0.00275 0.00000 0.00652 0.00569 2.03505 A22 2.12929 0.01786 0.00000 -0.00113 -0.00152 2.12777 A23 2.09906 -0.01242 0.00000 0.00448 0.00456 2.10362 A24 2.02556 -0.00561 0.00000 -0.00658 -0.00638 2.01917 A25 1.65109 0.01753 0.00000 -0.03382 -0.03330 1.61779 A26 1.84474 -0.02425 0.00000 -0.03045 -0.03047 1.81427 A27 1.23053 0.05068 0.00000 -0.01709 -0.01562 1.21490 A28 2.08407 -0.00127 0.00000 0.00807 0.00636 2.09043 A29 2.15056 0.00535 0.00000 0.03377 0.03233 2.18289 A30 2.04852 -0.00452 0.00000 -0.04099 -0.04213 2.00639 D1 1.79331 -0.03746 0.00000 -0.05268 -0.05282 1.74049 D2 -1.05071 -0.03684 0.00000 -0.05392 -0.05392 -1.10463 D3 2.83584 0.03670 0.00000 -0.03997 -0.04030 2.79554 D4 -0.00818 0.03733 0.00000 -0.04122 -0.04140 -0.04959 D5 -0.18417 -0.01626 0.00000 -0.02026 -0.02015 -0.20432 D6 -3.02820 -0.01564 0.00000 -0.02150 -0.02125 -3.04944 D7 -0.01296 -0.00217 0.00000 0.04395 0.04412 0.03116 D8 -2.14745 -0.00090 0.00000 0.05656 0.05639 -2.09106 D9 2.14564 -0.01002 0.00000 0.09504 0.09506 2.24071 D10 -2.31704 0.00982 0.00000 0.07132 0.07142 -2.24562 D11 1.83165 0.01108 0.00000 0.08393 0.08369 1.91535 D12 -0.15844 0.00197 0.00000 0.12241 0.12237 -0.03607 D13 2.08667 -0.00298 0.00000 0.04916 0.04934 2.13601 D14 -0.04782 -0.00171 0.00000 0.06177 0.06161 0.01379 D15 -2.03791 -0.01083 0.00000 0.10025 0.10029 -1.93762 D16 -1.62306 0.02835 0.00000 -0.00531 -0.00482 -1.62788 D17 3.07448 0.00865 0.00000 -0.00923 -0.00892 3.06556 D18 0.17500 0.01047 0.00000 -0.00330 -0.00319 0.17181 D19 1.21192 0.02878 0.00000 -0.00011 0.00013 1.21204 D20 -0.37374 0.00909 0.00000 -0.00403 -0.00397 -0.37771 D21 3.00997 0.01091 0.00000 0.00190 0.00176 3.01173 D22 -0.00132 -0.00029 0.00000 0.02122 0.02199 0.02068 D23 2.09010 0.00339 0.00000 0.02238 0.02209 2.11220 D24 -2.09163 -0.00053 0.00000 0.00758 0.00805 -2.08358 D25 2.10406 0.00001 0.00000 0.02335 0.02377 2.12783 D26 -2.08771 0.00368 0.00000 0.02451 0.02387 -2.06384 D27 0.01374 -0.00024 0.00000 0.00970 0.00983 0.02357 D28 -2.07908 -0.00424 0.00000 0.01784 0.01848 -2.06060 D29 0.01234 -0.00057 0.00000 0.01900 0.01858 0.03092 D30 2.11379 -0.00449 0.00000 0.00419 0.00454 2.11833 D31 1.61214 -0.03088 0.00000 -0.02409 -0.02421 1.58792 D32 -1.26166 -0.02920 0.00000 -0.00863 -0.00863 -1.27029 D33 -0.17073 -0.01093 0.00000 -0.01689 -0.01672 -0.18744 D34 -3.04452 -0.00925 0.00000 -0.00143 -0.00114 -3.04566 D35 -3.06867 -0.01086 0.00000 -0.00260 -0.00259 -3.07126 D36 0.34072 -0.00918 0.00000 0.01286 0.01299 0.35371 D37 -1.76328 0.03711 0.00000 0.04665 0.04658 -1.71669 D38 0.17248 0.01906 0.00000 -0.00851 -0.00849 0.16399 D39 -2.97914 -0.03487 0.00000 0.09517 0.09573 -2.88341 D40 1.12109 0.03431 0.00000 0.03336 0.03326 1.15435 D41 3.05685 0.01627 0.00000 -0.02180 -0.02182 3.03503 D42 -0.09477 -0.03766 0.00000 0.08188 0.08241 -0.01236 Item Value Threshold Converged? Maximum Force 0.081431 0.000450 NO RMS Force 0.020724 0.000300 NO Maximum Displacement 0.184495 0.001800 NO RMS Displacement 0.052612 0.001200 NO Predicted change in Energy=-1.447872D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.888641 -0.127987 4.075029 2 6 0 -6.400295 0.772301 3.103961 3 6 0 -7.479151 0.485829 2.362131 4 6 0 -5.418221 -0.407604 0.664749 5 6 0 -4.651181 -0.004503 1.688813 6 6 0 -4.280916 -0.880428 2.735581 7 1 0 -4.908098 -0.143367 4.501149 8 1 0 -5.749289 1.559354 2.782801 9 1 0 -4.507986 1.047518 1.886014 10 1 0 -4.486626 -1.933211 2.649358 11 1 0 -3.869035 -0.574765 3.679854 12 1 0 -6.496835 -0.976074 4.345666 13 1 0 -7.895603 1.204860 1.680378 14 1 0 -8.091270 -0.371956 2.584229 15 1 0 -5.635043 -1.451450 0.517099 16 1 0 -5.638702 0.250435 -0.155848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419606 0.000000 3 C 2.416715 1.340264 0.000000 4 C 3.453910 2.882083 2.815451 0.000000 5 C 2.690834 2.380224 2.948083 1.341472 0.000000 6 C 2.223751 2.712745 3.497832 2.409433 1.414237 7 H 1.069243 2.239918 3.403175 3.879177 2.827459 8 H 2.129881 1.070703 2.078903 2.909411 2.201885 9 H 2.842501 2.267151 3.061047 2.106513 1.079881 10 H 2.693885 3.344934 3.858686 2.670958 2.160935 11 H 2.105845 2.924640 3.986752 3.393932 2.213865 12 H 1.078145 2.146618 2.652643 3.877591 3.377759 13 H 3.396871 2.109418 1.074814 3.125535 3.462499 14 H 2.670876 2.106856 1.076946 3.291028 3.573654 15 H 3.804568 3.496074 3.249297 1.076303 2.105838 16 H 4.255114 3.388026 3.127759 1.074712 2.107834 6 7 8 9 10 6 C 0.000000 7 H 2.013417 0.000000 8 H 2.847961 2.561168 0.000000 9 H 2.119034 2.901246 1.614632 0.000000 10 H 1.076151 2.609657 3.716199 3.076995 0.000000 11 H 1.074582 1.392940 2.982369 2.501585 1.813481 12 H 2.740769 1.800462 3.070792 3.755042 2.799020 13 H 4.304398 4.324310 2.438784 3.397498 4.733660 14 H 3.847109 3.722825 3.042082 3.916930 3.928768 15 H 2.661088 4.255841 3.769801 3.064153 2.469308 16 H 3.388627 4.730378 3.218875 2.466386 3.736946 11 12 13 14 15 11 H 0.000000 12 H 2.740381 0.000000 13 H 4.835103 3.717094 0.000000 14 H 4.366783 2.451498 1.827999 0.000000 15 H 3.726980 3.953048 3.676865 3.386943 0.000000 16 H 4.304101 4.743874 3.062067 3.729675 1.830105 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 -1.015700 1.290607 0.135436 2 6 0 -1.179278 0.018976 -0.474054 3 6 0 -1.506904 -1.073797 0.229379 4 6 0 1.301789 -1.268732 0.227740 5 6 0 1.196778 -0.120972 -0.458676 6 6 0 1.202272 1.138266 0.185028 7 1 0 -0.490216 2.138432 -0.249711 8 1 0 -0.767017 -0.104689 -1.454437 9 1 0 0.847303 -0.122889 -1.480442 10 1 0 1.443373 1.202238 1.231871 11 1 0 0.900649 2.064717 -0.268228 12 1 0 -1.347077 1.407057 1.154761 13 1 0 -1.694786 -2.014715 -0.254975 14 1 0 -1.811542 -0.997758 1.259537 15 1 0 1.564918 -1.263761 1.271371 16 1 0 1.360649 -2.214719 -0.278867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655420 3.4648408 2.2874957 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 227.2562337130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.508046064 A.U. after 13 cycles Convg = 0.6672D-08 -V/T = 2.0010 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 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D+01 6.46D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D+00 3.00D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-02 2.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-04 2.23D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.49D-07 1.47D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-09 9.95D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-11 5.00D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-14 2.75D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 75.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.015523245 -0.033309937 -0.034093149 2 6 -0.019775574 0.001095317 0.026946581 3 6 -0.008187285 0.012275462 0.012215392 4 6 0.018299593 0.004303035 -0.009273008 5 6 0.027328289 -0.018725908 -0.015095118 6 6 -0.044067696 0.001997757 0.025810952 7 1 -0.033723881 0.036576423 0.035226749 8 1 -0.019355533 0.012199217 0.016815728 9 1 0.017926834 -0.011979278 -0.019229124 10 1 0.005428690 0.000871167 -0.003791743 11 1 0.042921777 -0.007516646 -0.036075470 12 1 -0.000633887 0.003430363 0.001409555 13 1 0.004935576 -0.004532629 -0.004691504 14 1 0.001995478 0.000686484 -0.001874245 15 1 -0.001937643 0.002326191 0.001295206 16 1 -0.006677983 0.000302983 0.004403198 ------------------------------------------------------------------- Cartesian Forces: Max 0.044067696 RMS 0.018897082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059089457 RMS 0.015605117 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02991 -0.00291 0.00098 0.00591 0.00880 Eigenvalues --- 0.01549 0.02501 0.02587 0.02673 0.02922 Eigenvalues --- 0.03160 0.03237 0.03722 0.03976 0.05319 Eigenvalues --- 0.06008 0.06313 0.06380 0.06779 0.06855 Eigenvalues --- 0.07554 0.08724 0.12120 0.12361 0.14257 Eigenvalues --- 0.15022 0.21495 0.26088 0.37006 0.37712 Eigenvalues --- 0.38297 0.38859 0.38907 0.39123 0.39187 Eigenvalues --- 0.39577 0.39653 0.39712 0.41779 0.44510 Eigenvalues --- 0.57747 0.656811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R2 R7 D3 D4 D39 1 0.54738 -0.35649 -0.32489 -0.30620 0.28988 D42 A4 A27 D10 R1 1 0.27715 -0.16664 -0.13542 -0.11691 -0.11012 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04906 -0.11012 -0.03365 -0.02991 2 R2 -0.50001 0.54738 -0.00027 -0.00291 3 R3 -0.00073 -0.00747 -0.02139 0.00098 4 R4 -0.00007 0.00525 0.00414 0.00591 5 R5 -0.05347 0.05775 0.00085 0.00880 6 R6 -0.00373 -0.00324 0.00073 0.01549 7 R7 0.52234 -0.35649 0.00056 0.02501 8 R8 -0.00676 -0.00175 0.00904 0.02587 9 R9 -0.00545 -0.00065 0.00184 0.02673 10 R10 -0.05533 0.06085 -0.00128 0.02922 11 R11 -0.00557 -0.00075 -0.01046 0.03160 12 R12 -0.00678 -0.00177 0.00118 0.03237 13 R13 0.04736 -0.10773 -0.01040 0.03722 14 R14 -0.00212 -0.00181 -0.00166 0.03976 15 R15 -0.00043 0.00382 -0.01660 0.05319 16 R16 0.00021 -0.00489 0.00150 0.06008 17 A1 0.04508 -0.09427 0.00004 0.06313 18 A2 0.00023 0.00590 0.00143 0.06380 19 A3 -0.01576 0.00035 0.00460 0.06779 20 A4 -0.19940 -0.16664 -0.00354 0.06855 21 A5 0.09308 0.00513 0.00068 0.07554 22 A6 0.00532 -0.04422 0.00716 0.08724 23 A7 0.01048 0.00374 -0.00996 0.12120 24 A8 -0.02760 0.01227 -0.00564 0.12361 25 A9 0.00870 -0.02004 0.00204 0.14257 26 A10 -0.16023 0.07168 0.00201 0.15022 27 A11 0.00372 0.00102 -0.04048 0.21495 28 A12 0.02627 -0.02083 0.10087 0.26088 29 A13 -0.10249 -0.02480 -0.00133 0.37006 30 A14 0.09589 0.01720 0.01153 0.37712 31 A15 0.01096 0.00403 -0.01378 0.38297 32 A16 -0.15850 0.08676 -0.00002 0.38859 33 A17 0.09279 0.01636 -0.00513 0.38907 34 A18 -0.10277 -0.03067 -0.00410 0.39123 35 A19 0.02577 -0.02036 0.00132 0.39187 36 A20 0.00697 -0.00246 -0.00018 0.39577 37 A21 0.01022 0.00415 -0.00354 0.39653 38 A22 0.00728 -0.00016 -0.00044 0.39712 39 A23 0.01241 -0.01447 -0.01778 0.41779 40 A24 -0.02743 0.01202 -0.07661 0.44510 41 A25 0.04382 -0.09829 0.00128 0.57747 42 A26 0.08732 -0.02300 -0.02502 0.65681 43 A27 -0.19565 -0.13542 0.000001000.00000 44 A28 -0.00746 0.00102 0.000001000.00000 45 A29 -0.00059 0.01826 0.000001000.00000 46 A30 0.00188 -0.04380 0.000001000.00000 47 D1 0.16234 -0.02276 0.000001000.00000 48 D2 0.19326 -0.00407 0.000001000.00000 49 D3 -0.06178 -0.32489 0.000001000.00000 50 D4 -0.03086 -0.30620 0.000001000.00000 51 D5 0.03162 0.02703 0.000001000.00000 52 D6 0.06254 0.04572 0.000001000.00000 53 D7 0.00557 -0.00316 0.000001000.00000 54 D8 -0.01880 0.03206 0.000001000.00000 55 D9 0.02871 0.08825 0.000001000.00000 56 D10 -0.03298 -0.11691 0.000001000.00000 57 D11 -0.05734 -0.08169 0.000001000.00000 58 D12 -0.00983 -0.02550 0.000001000.00000 59 D13 0.03004 -0.03855 0.000001000.00000 60 D14 0.00567 -0.00333 0.000001000.00000 61 D15 0.05318 0.05286 0.000001000.00000 62 D16 -0.05204 -0.06542 0.000001000.00000 63 D17 0.16699 -0.07925 0.000001000.00000 64 D18 -0.03299 -0.00330 0.000001000.00000 65 D19 -0.08938 -0.07910 0.000001000.00000 66 D20 0.12965 -0.09293 0.000001000.00000 67 D21 -0.07032 -0.01699 0.000001000.00000 68 D22 -0.00330 -0.00508 0.000001000.00000 69 D23 -0.01140 -0.00816 0.000001000.00000 70 D24 -0.01126 -0.01008 0.000001000.00000 71 D25 0.01322 0.00117 0.000001000.00000 72 D26 0.00512 -0.00191 0.000001000.00000 73 D27 0.00526 -0.00383 0.000001000.00000 74 D28 0.01211 0.00057 0.000001000.00000 75 D29 0.00402 -0.00251 0.000001000.00000 76 D30 0.00416 -0.00443 0.000001000.00000 77 D31 0.04701 0.06545 0.000001000.00000 78 D32 0.08419 0.07465 0.000001000.00000 79 D33 0.03125 -0.00418 0.000001000.00000 80 D34 0.06843 0.00502 0.000001000.00000 81 D35 -0.16872 0.08147 0.000001000.00000 82 D36 -0.13154 0.09067 0.000001000.00000 83 D37 -0.15917 0.04340 0.000001000.00000 84 D38 -0.03129 -0.04391 0.000001000.00000 85 D39 0.05208 0.28988 0.000001000.00000 86 D40 -0.18888 0.03066 0.000001000.00000 87 D41 -0.06100 -0.05665 0.000001000.00000 88 D42 0.02236 0.27715 0.000001000.00000 RFO step: Lambda0=2.187090034D-02 Lambda=-6.50329382D-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)= 0.06264578 RMS(Int)= 0.00151605 Iteration 2 RMS(Cart)= 0.00187240 RMS(Int)= 0.00048449 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00048449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68267 -0.00587 0.00000 -0.04884 -0.04839 2.63428 R2 4.20228 0.05909 0.00000 0.20313 0.20315 4.40543 R3 2.02058 -0.01741 0.00000 -0.00208 -0.00208 2.01850 R4 2.03740 -0.00199 0.00000 0.00035 0.00035 2.03775 R5 2.53273 -0.00802 0.00000 0.02327 0.02342 2.55615 R6 2.02333 -0.00785 0.00000 0.00499 0.00499 2.02832 R7 5.32043 0.02465 0.00000 -0.15432 -0.15434 5.16609 R8 2.03110 -0.00197 0.00000 -0.00287 -0.00287 2.02823 R9 2.03513 -0.00207 0.00000 -0.00216 -0.00216 2.03297 R10 2.53501 -0.00882 0.00000 0.01695 0.01682 2.55183 R11 2.03392 -0.00204 0.00000 -0.00151 -0.00151 2.03241 R12 2.03091 -0.00181 0.00000 -0.00245 -0.00245 2.02846 R13 2.67252 -0.00338 0.00000 -0.04010 -0.04055 2.63197 R14 2.04068 -0.01280 0.00000 -0.00295 -0.00295 2.03773 R15 2.03363 -0.00159 0.00000 -0.00149 -0.00149 2.03214 R16 2.03067 -0.01739 0.00000 -0.00340 -0.00340 2.02727 A1 1.63398 0.00972 0.00000 -0.03155 -0.03172 1.60226 A2 2.22970 0.00638 0.00000 0.00683 0.00646 2.23616 A3 2.05697 0.00145 0.00000 0.00796 0.00711 2.06408 A4 1.12871 0.03947 0.00000 0.00280 0.00342 1.13213 A5 1.86803 -0.01924 0.00000 -0.01956 -0.01953 1.84850 A6 1.98883 -0.00325 0.00000 -0.02170 -0.02198 1.96685 A7 2.13316 0.01244 0.00000 -0.00037 -0.00099 2.13217 A8 2.04004 -0.00440 0.00000 -0.00476 -0.00446 2.03558 A9 2.07205 -0.00766 0.00000 0.00279 0.00302 2.07507 A10 1.38196 0.01990 0.00000 0.08458 0.08411 1.46607 A11 2.11763 0.00031 0.00000 0.00596 0.00544 2.12307 A12 2.11020 -0.00281 0.00000 -0.01631 -0.01510 2.09510 A13 1.68455 0.00232 0.00000 -0.00429 -0.00445 1.68010 A14 1.86256 -0.02188 0.00000 -0.06272 -0.06255 1.80000 A15 2.03021 0.00229 0.00000 0.00585 0.00501 2.03522 A16 1.43333 0.01696 0.00000 0.02968 0.02859 1.46192 A17 1.81626 -0.02213 0.00000 -0.00912 -0.00915 1.80711 A18 1.68691 0.00437 0.00000 -0.01186 -0.01106 1.67585 A19 2.10754 -0.00167 0.00000 -0.00148 -0.00099 2.10655 A20 2.11321 0.00017 0.00000 -0.00318 -0.00342 2.10979 A21 2.03505 0.00160 0.00000 0.00227 0.00205 2.03710 A22 2.12777 0.01330 0.00000 0.02176 0.02250 2.15028 A23 2.10362 -0.00981 0.00000 -0.02893 -0.02930 2.07432 A24 2.01917 -0.00358 0.00000 0.00841 0.00797 2.02714 A25 1.61779 0.01308 0.00000 0.00466 0.00335 1.62114 A26 1.81427 -0.01784 0.00000 -0.04149 -0.04093 1.77335 A27 1.21490 0.03760 0.00000 0.02308 0.02413 1.23903 A28 2.09043 -0.00047 0.00000 0.01229 0.01247 2.10290 A29 2.18289 0.00544 0.00000 -0.02038 -0.02108 2.16181 A30 2.00639 -0.00184 0.00000 0.00763 0.00808 2.01447 D1 1.74049 -0.02865 0.00000 -0.04623 -0.04648 1.69402 D2 -1.10463 -0.02861 0.00000 -0.03774 -0.03786 -1.14249 D3 2.79554 0.02930 0.00000 -0.07199 -0.07228 2.72326 D4 -0.04959 0.02934 0.00000 -0.06351 -0.06366 -0.11325 D5 -0.20432 -0.01241 0.00000 -0.00696 -0.00699 -0.21131 D6 -3.04944 -0.01237 0.00000 0.00152 0.00163 -3.04782 D7 0.03116 -0.00128 0.00000 -0.06907 -0.06913 -0.03797 D8 -2.09106 -0.00127 0.00000 -0.07485 -0.07506 -2.16612 D9 2.24071 -0.00913 0.00000 -0.09828 -0.09805 2.14266 D10 -2.24562 0.00955 0.00000 -0.09396 -0.09398 -2.33959 D11 1.91535 0.00955 0.00000 -0.09974 -0.09990 1.81544 D12 -0.03607 0.00169 0.00000 -0.12317 -0.12289 -0.15897 D13 2.13601 -0.00080 0.00000 -0.07788 -0.07774 2.05827 D14 0.01379 -0.00079 0.00000 -0.08367 -0.08367 -0.06987 D15 -1.93762 -0.00865 0.00000 -0.10709 -0.10666 -2.04428 D16 -1.62788 0.02186 0.00000 0.04015 0.04039 -1.58749 D17 3.06556 0.00712 0.00000 -0.00489 -0.00477 3.06078 D18 0.17181 0.00783 0.00000 0.01611 0.01604 0.18785 D19 1.21204 0.02243 0.00000 0.03028 0.03035 1.24239 D20 -0.37771 0.00770 0.00000 -0.01476 -0.01481 -0.39252 D21 3.01173 0.00840 0.00000 0.00624 0.00600 3.01773 D22 0.02068 0.00018 0.00000 -0.03672 -0.03818 -0.01750 D23 2.11220 0.00236 0.00000 -0.03189 -0.03312 2.07907 D24 -2.08358 -0.00050 0.00000 -0.03619 -0.03719 -2.12077 D25 2.12783 0.00052 0.00000 -0.02835 -0.02868 2.09915 D26 -2.06384 0.00270 0.00000 -0.02352 -0.02362 -2.08746 D27 0.02357 -0.00016 0.00000 -0.02783 -0.02769 -0.00412 D28 -2.06060 -0.00271 0.00000 -0.04292 -0.04250 -2.10310 D29 0.03092 -0.00053 0.00000 -0.03809 -0.03744 -0.00652 D30 2.11833 -0.00339 0.00000 -0.04240 -0.04151 2.07682 D31 1.58792 -0.02391 0.00000 0.00578 0.00495 1.59288 D32 -1.27029 -0.02289 0.00000 -0.00070 -0.00108 -1.27137 D33 -0.18744 -0.00801 0.00000 -0.00081 -0.00103 -0.18847 D34 -3.04566 -0.00699 0.00000 -0.00729 -0.00706 -3.05272 D35 -3.07126 -0.00870 0.00000 0.00991 0.00932 -3.06194 D36 0.35371 -0.00768 0.00000 0.00343 0.00328 0.35699 D37 -1.71669 0.02800 0.00000 0.06859 0.06870 -1.64799 D38 0.16399 0.01498 0.00000 0.02555 0.02537 0.18935 D39 -2.88341 -0.02726 0.00000 0.03127 0.03175 -2.85165 D40 1.15435 0.02590 0.00000 0.06890 0.06881 1.22316 D41 3.03503 0.01288 0.00000 0.02586 0.02547 3.06051 D42 -0.01236 -0.02936 0.00000 0.03159 0.03186 0.01950 Item Value Threshold Converged? Maximum Force 0.059089 0.000450 NO RMS Force 0.015605 0.000300 NO Maximum Displacement 0.239454 0.001800 NO RMS Displacement 0.062751 0.001200 NO Predicted change in Energy=-1.488654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.945417 -0.129075 4.114461 2 6 0 -6.404808 0.778585 3.161388 3 6 0 -7.434239 0.492463 2.331881 4 6 0 -5.466043 -0.428057 0.672854 5 6 0 -4.644327 -0.024338 1.665476 6 6 0 -4.237338 -0.857297 2.704887 7 1 0 -4.977598 -0.180496 4.563477 8 1 0 -5.745078 1.586904 2.909515 9 1 0 -4.488023 1.032177 1.814211 10 1 0 -4.427588 -1.914864 2.662936 11 1 0 -3.806831 -0.502847 3.621343 12 1 0 -6.547560 -0.998951 4.323117 13 1 0 -7.828833 1.222748 1.651484 14 1 0 -8.037545 -0.381496 2.503839 15 1 0 -5.707415 -1.468788 0.549043 16 1 0 -5.698249 0.222283 -0.148947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394000 0.000000 3 C 2.404266 1.352655 0.000000 4 C 3.487671 2.920628 2.733775 0.000000 5 C 2.775127 2.445757 2.914582 1.350372 0.000000 6 C 2.331253 2.753621 3.490152 2.413114 1.392780 7 H 1.068145 2.218698 3.386441 3.928971 2.921278 8 H 2.106328 1.073342 2.093974 3.023340 2.314171 9 H 2.960347 2.356535 3.039649 2.095591 1.078321 10 H 2.756768 3.378242 3.865847 2.692472 2.148486 11 H 2.226302 2.933106 3.976361 3.384104 2.180776 12 H 1.078331 2.128292 2.641124 3.849678 3.411044 13 H 3.382446 2.122484 1.073294 3.043954 3.420014 14 H 2.652323 2.108076 1.075802 3.157103 3.513451 15 H 3.816239 3.515876 3.163374 1.075504 2.112584 16 H 4.284996 3.430308 3.039929 1.073415 2.112748 6 7 8 9 10 6 C 0.000000 7 H 2.111966 0.000000 8 H 2.879110 2.539355 0.000000 9 H 2.103868 3.044458 1.757157 0.000000 10 H 1.075361 2.631083 3.749528 3.067415 0.000000 11 H 1.072782 1.536953 2.937782 2.466992 1.815950 12 H 2.824156 1.786735 3.054324 3.829071 2.844183 13 H 4.281948 4.310260 2.461155 3.350195 4.736677 14 H 3.835150 3.694020 3.048700 3.882417 3.925343 15 H 2.680057 4.278786 3.861411 3.056532 2.511072 16 H 3.382916 4.784194 3.349413 2.444292 3.753487 11 12 13 14 15 11 H 0.000000 12 H 2.872317 0.000000 13 H 4.799430 3.703408 0.000000 14 H 4.377497 2.431271 1.828570 0.000000 15 H 3.739556 3.894897 3.600022 3.230005 0.000000 16 H 4.279995 4.712971 2.963422 3.588053 1.829479 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 -1.161713 1.216867 0.181011 2 6 0 -1.218491 -0.013412 -0.472002 3 6 0 -1.378849 -1.177514 0.197945 4 6 0 1.354521 -1.197437 0.240568 5 6 0 1.226977 -0.045639 -0.452682 6 6 0 1.169356 1.206986 0.153492 7 1 0 -0.708157 2.122764 -0.157471 8 1 0 -0.847293 -0.041316 -1.478728 9 1 0 0.909174 -0.090431 -1.482134 10 1 0 1.398507 1.318590 1.198211 11 1 0 0.817861 2.093352 -0.338105 12 1 0 -1.444912 1.256636 1.220730 13 1 0 -1.494736 -2.112117 -0.316882 14 1 0 -1.639509 -1.166744 1.241636 15 1 0 1.590093 -1.183485 1.289863 16 1 0 1.468169 -2.136355 -0.267111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5453977 3.4220917 2.2649748 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 226.4056342161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.523160510 A.U. after 14 cycles Convg = 0.6269D-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 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.57D+01 7.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D+00 3.05D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.38D-02 2.79D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-04 2.13D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-07 1.45D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-09 8.89D-06. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-11 4.75D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.08D-14 3.31D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.65D-16 2.04D-09. Inverted reduced A of dimension 323 with in-core refinement. Isotropic polarizability for W= 0.000000 78.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.013115065 -0.033378702 -0.026984868 2 6 -0.011997910 0.001958002 0.021342239 3 6 -0.002758425 0.007710917 0.005592345 4 6 0.006718091 0.004074753 -0.004690787 5 6 0.022500736 -0.012708790 -0.009953164 6 6 -0.034913101 0.001981203 0.019959318 7 1 -0.022905379 0.030269221 0.027410962 8 1 -0.015165211 0.009118545 0.011356685 9 1 0.012979667 -0.008233160 -0.013991616 10 1 0.004389685 0.000387079 -0.003112047 11 1 0.031502883 -0.003851485 -0.026292315 12 1 -0.001643371 0.002947814 0.000809609 13 1 0.003989661 -0.002905292 -0.003459856 14 1 0.000907737 0.000654909 -0.002023996 15 1 -0.001585836 0.001671794 0.000826567 16 1 -0.005134292 0.000303192 0.003210923 ------------------------------------------------------------------- Cartesian Forces: Max 0.034913101 RMS 0.014490136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040724016 RMS 0.011301198 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03372 -0.00009 0.00236 0.00987 0.01179 Eigenvalues --- 0.01847 0.02474 0.02637 0.02661 0.02934 Eigenvalues --- 0.03149 0.03389 0.03625 0.03680 0.05461 Eigenvalues --- 0.06155 0.06265 0.06313 0.06602 0.06917 Eigenvalues --- 0.07529 0.09606 0.10025 0.12335 0.14023 Eigenvalues --- 0.15135 0.19333 0.23249 0.38012 0.38337 Eigenvalues --- 0.38894 0.39223 0.39478 0.39556 0.39827 Eigenvalues --- 0.39912 0.40122 0.40575 0.42923 0.43107 Eigenvalues --- 0.54677 0.632321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R2 R7 D3 D39 D4 1 0.52061 -0.51316 -0.27550 0.26037 -0.24338 D42 D20 D36 A16 A4 1 0.22984 -0.12362 0.12162 0.11738 -0.11663 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04381 -0.11622 -0.01822 -0.03372 2 R2 -0.50657 0.52061 -0.01846 -0.00009 3 R3 -0.00201 0.00416 -0.02095 0.00236 4 R4 -0.00067 0.00450 -0.00086 0.00987 5 R5 -0.05932 0.08335 0.00019 0.01179 6 R6 -0.00415 -0.00255 0.00115 0.01847 7 R7 0.54071 -0.51316 -0.00359 0.02474 8 R8 -0.00809 -0.00110 0.00679 0.02637 9 R9 -0.00657 -0.00080 0.00153 0.02661 10 R10 -0.05996 0.08464 -0.00258 0.02934 11 R11 -0.00663 -0.00105 -0.01233 0.03149 12 R12 -0.00806 -0.00138 0.00153 0.03389 13 R13 0.04332 -0.11480 0.00376 0.03625 14 R14 -0.00304 -0.00095 -0.00523 0.03680 15 R15 -0.00134 0.00344 -0.01873 0.05461 16 R16 -0.00098 0.00369 -0.00100 0.06155 17 A1 0.05434 -0.09687 0.00068 0.06265 18 A2 0.00332 -0.02393 0.00033 0.06313 19 A3 -0.01503 0.00636 0.00147 0.06602 20 A4 -0.19896 -0.11663 0.00432 0.06917 21 A5 0.08110 0.00508 0.00225 0.07529 22 A6 -0.00359 -0.02635 -0.00323 0.09606 23 A7 0.00388 0.00342 -0.01175 0.10025 24 A8 -0.02581 0.01400 0.00134 0.12335 25 A9 0.01097 -0.02499 0.00714 0.14023 26 A10 -0.14998 0.08651 -0.00198 0.15135 27 A11 0.01015 -0.00337 0.07100 0.19333 28 A12 0.02423 -0.02435 0.05022 0.23249 29 A13 -0.10309 -0.01416 -0.00581 0.38012 30 A14 0.07797 0.02503 -0.00464 0.38337 31 A15 0.01236 0.00182 -0.00221 0.38894 32 A16 -0.14873 0.11738 -0.00057 0.39223 33 A17 0.07834 0.00326 0.00328 0.39478 34 A18 -0.10523 -0.01706 -0.00476 0.39556 35 A19 0.02406 -0.02485 -0.00278 0.39827 36 A20 0.00928 -0.00597 -0.00098 0.39912 37 A21 0.01308 0.00309 -0.00032 0.40122 38 A22 0.00006 -0.00318 -0.01884 0.40575 39 A23 0.01381 -0.01905 -0.03182 0.42923 40 A24 -0.02265 0.01564 0.01220 0.43107 41 A25 0.05888 -0.10230 0.00031 0.54677 42 A26 0.07109 -0.03514 -0.00980 0.63232 43 A27 -0.19525 -0.09481 0.000001000.00000 44 A28 -0.00530 0.00781 0.000001000.00000 45 A29 0.00317 0.00323 0.000001000.00000 46 A30 -0.00412 -0.03420 0.000001000.00000 47 D1 0.14302 -0.04233 0.000001000.00000 48 D2 0.18171 -0.01021 0.000001000.00000 49 D3 -0.07703 -0.27550 0.000001000.00000 50 D4 -0.03834 -0.24338 0.000001000.00000 51 D5 0.02102 0.00659 0.000001000.00000 52 D6 0.05970 0.03871 0.000001000.00000 53 D7 0.00070 0.00701 0.000001000.00000 54 D8 -0.02321 0.03346 0.000001000.00000 55 D9 0.01642 0.06686 0.000001000.00000 56 D10 -0.04574 -0.06748 0.000001000.00000 57 D11 -0.06965 -0.04103 0.000001000.00000 58 D12 -0.03001 -0.00762 0.000001000.00000 59 D13 0.02003 -0.01892 0.000001000.00000 60 D14 -0.00388 0.00753 0.000001000.00000 61 D15 0.03575 0.04093 0.000001000.00000 62 D16 -0.02924 -0.06106 0.000001000.00000 63 D17 0.18431 -0.09746 0.000001000.00000 64 D18 -0.02417 0.01675 0.000001000.00000 65 D19 -0.07495 -0.08722 0.000001000.00000 66 D20 0.13861 -0.12362 0.000001000.00000 67 D21 -0.06987 -0.00940 0.000001000.00000 68 D22 0.00005 -0.00494 0.000001000.00000 69 D23 -0.00613 -0.00523 0.000001000.00000 70 D24 -0.00749 -0.00684 0.000001000.00000 71 D25 0.00641 -0.00195 0.000001000.00000 72 D26 0.00023 -0.00224 0.000001000.00000 73 D27 -0.00114 -0.00385 0.000001000.00000 74 D28 0.00558 0.00174 0.000001000.00000 75 D29 -0.00060 0.00146 0.000001000.00000 76 D30 -0.00196 -0.00016 0.000001000.00000 77 D31 0.02835 0.04534 0.000001000.00000 78 D32 0.06969 0.07152 0.000001000.00000 79 D33 0.02369 -0.02659 0.000001000.00000 80 D34 0.06503 -0.00041 0.000001000.00000 81 D35 -0.18337 0.09544 0.000001000.00000 82 D36 -0.14203 0.12162 0.000001000.00000 83 D37 -0.13946 0.07235 0.000001000.00000 84 D38 -0.01998 -0.03129 0.000001000.00000 85 D39 0.05848 0.26037 0.000001000.00000 86 D40 -0.17453 0.04181 0.000001000.00000 87 D41 -0.05505 -0.06183 0.000001000.00000 88 D42 0.02341 0.22984 0.000001000.00000 RFO step: Lambda0=7.961823389D-03 Lambda=-5.44782945D-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)= 0.05337202 RMS(Int)= 0.00217737 Iteration 2 RMS(Cart)= 0.00277477 RMS(Int)= 0.00040160 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00040159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63428 -0.00295 0.00000 -0.03522 -0.03525 2.59903 R2 4.40543 0.04072 0.00000 0.12995 0.13017 4.53560 R3 2.01850 -0.01069 0.00000 0.00388 0.00388 2.02238 R4 2.03775 -0.00130 0.00000 -0.00196 -0.00196 2.03579 R5 2.55615 -0.00324 0.00000 0.02369 0.02366 2.57981 R6 2.02832 -0.00512 0.00000 0.00336 0.00336 2.03169 R7 5.16609 0.01169 0.00000 -0.21676 -0.21699 4.94910 R8 2.02823 -0.00125 0.00000 -0.00176 -0.00176 2.02648 R9 2.03297 -0.00136 0.00000 -0.00141 -0.00141 2.03157 R10 2.55183 -0.00341 0.00000 0.02363 0.02368 2.57551 R11 2.03241 -0.00136 0.00000 -0.00137 -0.00137 2.03104 R12 2.02846 -0.00116 0.00000 -0.00171 -0.00171 2.02675 R13 2.63197 -0.00237 0.00000 -0.03348 -0.03344 2.59854 R14 2.03773 -0.00812 0.00000 -0.00018 -0.00018 2.03756 R15 2.03214 -0.00104 0.00000 -0.00083 -0.00083 2.03131 R16 2.02727 -0.01109 0.00000 0.00006 0.00006 2.02732 A1 1.60226 0.00663 0.00000 -0.00529 -0.00488 1.59738 A2 2.23616 0.00441 0.00000 -0.02173 -0.02304 2.21312 A3 2.06408 0.00151 0.00000 0.01635 0.01601 2.08009 A4 1.13213 0.02957 0.00000 0.05826 0.05913 1.19126 A5 1.84850 -0.01389 0.00000 -0.03884 -0.03874 1.80976 A6 1.96685 -0.00089 0.00000 0.01117 0.01227 1.97912 A7 2.13217 0.00853 0.00000 0.00562 0.00570 2.13787 A8 2.03558 -0.00264 0.00000 0.00257 0.00243 2.03800 A9 2.07507 -0.00557 0.00000 -0.01049 -0.01048 2.06458 A10 1.46607 0.01485 0.00000 0.06514 0.06465 1.53072 A11 2.12307 -0.00011 0.00000 -0.00083 -0.00152 2.12156 A12 2.09510 -0.00132 0.00000 -0.00768 -0.00690 2.08819 A13 1.68010 0.00170 0.00000 -0.00035 0.00003 1.68013 A14 1.80000 -0.01650 0.00000 -0.04245 -0.04252 1.75748 A15 2.03522 0.00129 0.00000 0.00225 0.00187 2.03709 A16 1.46192 0.01238 0.00000 0.06364 0.06329 1.52521 A17 1.80711 -0.01637 0.00000 -0.04305 -0.04316 1.76394 A18 1.67585 0.00320 0.00000 0.00061 0.00089 1.67674 A19 2.10655 -0.00084 0.00000 -0.00744 -0.00672 2.09983 A20 2.10979 0.00004 0.00000 0.00006 -0.00056 2.10922 A21 2.03710 0.00094 0.00000 0.00157 0.00122 2.03832 A22 2.15028 0.00946 0.00000 0.00684 0.00678 2.15705 A23 2.07432 -0.00688 0.00000 -0.01329 -0.01323 2.06110 A24 2.02714 -0.00266 0.00000 0.00308 0.00298 2.03012 A25 1.62114 0.00896 0.00000 -0.00307 -0.00307 1.61806 A26 1.77335 -0.01296 0.00000 -0.03851 -0.03828 1.73507 A27 1.23903 0.02869 0.00000 0.04813 0.04833 1.28736 A28 2.10290 0.00053 0.00000 0.01165 0.01135 2.11425 A29 2.16181 0.00231 0.00000 -0.00996 -0.01045 2.15136 A30 2.01447 -0.00034 0.00000 -0.00059 0.00010 2.01457 D1 1.69402 -0.02117 0.00000 -0.07235 -0.07224 1.62177 D2 -1.14249 -0.02125 0.00000 -0.06203 -0.06179 -1.20428 D3 2.72326 0.02258 0.00000 0.01064 0.01040 2.73366 D4 -0.11325 0.02251 0.00000 0.02096 0.02086 -0.09239 D5 -0.21131 -0.00929 0.00000 -0.02797 -0.02781 -0.23912 D6 -3.04782 -0.00936 0.00000 -0.01764 -0.01735 -3.06517 D7 -0.03797 -0.00149 0.00000 -0.00285 -0.00275 -0.04073 D8 -2.16612 -0.00206 0.00000 -0.00689 -0.00705 -2.17317 D9 2.14266 -0.00760 0.00000 -0.02099 -0.02043 2.12222 D10 -2.33959 0.00854 0.00000 0.04137 0.04061 -2.29898 D11 1.81544 0.00797 0.00000 0.03733 0.03631 1.85176 D12 -0.15897 0.00243 0.00000 0.02324 0.02293 -0.13603 D13 2.05827 -0.00039 0.00000 0.00479 0.00521 2.06348 D14 -0.06987 -0.00096 0.00000 0.00075 0.00091 -0.06896 D15 -2.04428 -0.00650 0.00000 -0.01334 -0.01247 -2.05675 D16 -1.58749 0.01636 0.00000 0.03481 0.03525 -1.55225 D17 3.06078 0.00529 0.00000 -0.00462 -0.00435 3.05643 D18 0.18785 0.00573 0.00000 0.02272 0.02279 0.21064 D19 1.24239 0.01700 0.00000 0.02653 0.02685 1.26925 D20 -0.39252 0.00593 0.00000 -0.01290 -0.01274 -0.40526 D21 3.01773 0.00637 0.00000 0.01444 0.01440 3.03213 D22 -0.01750 -0.00040 0.00000 -0.00214 -0.00209 -0.01960 D23 2.07907 0.00119 0.00000 0.00332 0.00252 2.08159 D24 -2.12077 -0.00095 0.00000 -0.00585 -0.00639 -2.12716 D25 2.09915 0.00036 0.00000 0.00125 0.00183 2.10098 D26 -2.08746 0.00194 0.00000 0.00671 0.00645 -2.08101 D27 -0.00412 -0.00020 0.00000 -0.00246 -0.00247 -0.00659 D28 -2.10310 -0.00195 0.00000 -0.00736 -0.00651 -2.10960 D29 -0.00652 -0.00037 0.00000 -0.00191 -0.00189 -0.00841 D30 2.07682 -0.00250 0.00000 -0.01107 -0.01081 2.06601 D31 1.59288 -0.01767 0.00000 -0.03677 -0.03716 1.55571 D32 -1.27137 -0.01683 0.00000 -0.02256 -0.02291 -1.29428 D33 -0.18847 -0.00585 0.00000 -0.02374 -0.02380 -0.21227 D34 -3.05272 -0.00501 0.00000 -0.00953 -0.00954 -3.06226 D35 -3.06194 -0.00660 0.00000 0.00166 0.00147 -3.06047 D36 0.35699 -0.00576 0.00000 0.01587 0.01573 0.37272 D37 -1.64799 0.02082 0.00000 0.07518 0.07507 -1.57291 D38 0.18935 0.01123 0.00000 0.03032 0.03019 0.21954 D39 -2.85165 -0.02001 0.00000 0.01651 0.01662 -2.83503 D40 1.22316 0.01931 0.00000 0.05889 0.05866 1.28182 D41 3.06051 0.00972 0.00000 0.01403 0.01377 3.07428 D42 0.01950 -0.02152 0.00000 0.00022 0.00020 0.01970 Item Value Threshold Converged? Maximum Force 0.040724 0.000450 NO RMS Force 0.011301 0.000300 NO Maximum Displacement 0.175096 0.001800 NO RMS Displacement 0.054488 0.001200 NO Predicted change in Energy=-1.801289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.974215 -0.121575 4.131702 2 6 0 -6.420073 0.776396 3.190192 3 6 0 -7.399391 0.469435 2.289960 4 6 0 -5.514673 -0.411665 0.699238 5 6 0 -4.619101 -0.041785 1.657697 6 6 0 -4.214433 -0.867569 2.680041 7 1 0 -5.024234 -0.115167 4.624471 8 1 0 -5.782960 1.617288 2.983130 9 1 0 -4.414599 1.009442 1.782907 10 1 0 -4.433574 -1.919803 2.664480 11 1 0 -3.736616 -0.509716 3.571421 12 1 0 -6.546822 -1.014830 4.318189 13 1 0 -7.789816 1.203942 1.613178 14 1 0 -7.982457 -0.423993 2.422514 15 1 0 -5.800072 -1.442330 0.592322 16 1 0 -5.743859 0.240879 -0.120478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375348 0.000000 3 C 2.402589 1.365176 0.000000 4 C 3.475218 2.904494 2.618949 0.000000 5 C 2.821950 2.502291 2.896742 1.362902 0.000000 6 C 2.400138 2.797806 3.476161 2.412892 1.375086 7 H 1.070199 2.190984 3.381283 3.966849 2.995207 8 H 2.092712 1.075123 2.100214 3.066723 2.421542 9 H 3.037835 2.461034 3.075336 2.098581 1.078228 10 H 2.785667 3.389991 3.826851 2.702856 2.138921 11 H 2.339106 3.000060 4.002099 3.379428 2.158722 12 H 1.077293 2.120597 2.653983 3.811291 3.426535 13 H 3.375850 2.132126 1.072365 2.936281 3.406941 14 H 2.654396 2.114546 1.075058 3.009948 3.470330 15 H 3.781790 3.472185 3.015732 1.074781 2.119255 16 H 4.273813 3.421196 2.933127 1.072509 2.122943 6 7 8 9 10 6 C 0.000000 7 H 2.236670 0.000000 8 H 2.954091 2.504211 0.000000 9 H 2.089996 3.116229 1.918964 0.000000 10 H 1.074924 2.728947 3.799131 3.059086 0.000000 11 H 1.072813 1.709545 3.009611 2.442597 1.815665 12 H 2.853989 1.794847 3.048592 3.882229 2.831881 13 H 4.267636 4.296089 2.464770 3.385074 4.703975 14 H 3.802773 3.700685 3.052689 3.897877 3.858829 15 H 2.683872 4.315265 3.882978 3.057485 2.527674 16 H 3.377974 4.812398 3.395352 2.445505 3.760504 11 12 13 14 15 11 H 0.000000 12 H 2.951281 0.000000 13 H 4.816614 3.712824 0.000000 14 H 4.399375 2.450248 1.828199 0.000000 15 H 3.742011 3.823935 3.464677 3.024800 0.000000 16 H 4.268787 4.682235 2.849385 3.452563 1.828780 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 -1.202435 1.204990 0.192384 2 6 0 -1.245841 -0.000041 -0.469128 3 6 0 -1.315365 -1.194938 0.187448 4 6 0 1.303188 -1.202789 0.232250 5 6 0 1.256259 -0.022905 -0.448318 6 6 0 1.197536 1.206828 0.164193 7 1 0 -0.811014 2.128060 -0.181860 8 1 0 -0.926871 -0.000576 -1.495844 9 1 0 0.991464 -0.049642 -1.493184 10 1 0 1.385622 1.312860 1.217209 11 1 0 0.890873 2.101980 -0.341365 12 1 0 -1.445146 1.237302 1.241483 13 1 0 -1.426106 -2.120742 -0.342260 14 1 0 -1.532991 -1.211370 1.240121 15 1 0 1.491392 -1.211540 1.290388 16 1 0 1.422729 -2.133205 -0.287666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5208957 3.4301979 2.2652064 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 226.0712839300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.541576138 A.U. after 13 cycles Convg = 0.3400D-08 -V/T = 2.0014 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 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D+01 7.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D+00 2.90D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-02 2.69D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-04 2.11D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-07 1.67D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-09 9.24D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-11 4.93D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.10D-14 3.48D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 78.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.013734023 -0.026321759 -0.020234585 2 6 -0.008149797 0.002310309 0.017349399 3 6 0.003696214 0.002043418 -0.002529591 4 6 -0.003313830 0.005791356 0.001584639 5 6 0.018612721 -0.009518904 -0.006702110 6 6 -0.026267514 0.002153726 0.017366760 7 1 -0.018059001 0.023314691 0.019351770 8 1 -0.011605130 0.006391051 0.007714224 9 1 0.009009228 -0.005817058 -0.010553748 10 1 0.002987556 0.000103215 -0.002949044 11 1 0.022401846 -0.003052300 -0.019268213 12 1 -0.001448632 0.002114288 0.000583030 13 1 0.002734727 -0.001663461 -0.002240079 14 1 0.000053982 0.000731115 -0.001623348 15 1 -0.001065914 0.001145072 0.000125445 16 1 -0.003320478 0.000275241 0.002025449 ------------------------------------------------------------------- Cartesian Forces: Max 0.026321759 RMS 0.011050822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027402487 RMS 0.008234599 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04030 0.00229 0.00418 0.01102 0.01517 Eigenvalues --- 0.02161 0.02455 0.02713 0.02741 0.03047 Eigenvalues --- 0.03095 0.03525 0.03610 0.03739 0.05691 Eigenvalues --- 0.06178 0.06239 0.06283 0.06467 0.06928 Eigenvalues --- 0.07512 0.08104 0.10483 0.12233 0.14153 Eigenvalues --- 0.15303 0.15807 0.22456 0.38149 0.38697 Eigenvalues --- 0.39160 0.39435 0.39618 0.39741 0.39878 Eigenvalues --- 0.40022 0.40134 0.40568 0.41670 0.47164 Eigenvalues --- 0.51569 0.619711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 D3 D39 D4 1 0.61910 -0.48764 0.21938 -0.21040 0.18437 D42 D20 D36 A16 R1 1 -0.17764 0.14169 -0.13891 -0.12296 0.11521 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03892 0.11521 0.00428 -0.04030 2 R2 -0.52175 -0.48764 0.01640 0.00229 3 R3 -0.00275 -0.00752 -0.02322 0.00418 4 R4 -0.00173 -0.00355 -0.00083 0.01102 5 R5 -0.06386 -0.10629 0.00027 0.01517 6 R6 -0.00474 0.00200 0.00108 0.02161 7 R7 0.55188 0.61910 -0.00584 0.02455 8 R8 -0.00969 0.00030 0.00525 0.02713 9 R9 -0.00792 0.00073 -0.00231 0.02741 10 R10 -0.06499 -0.10680 -0.00221 0.03047 11 R11 -0.00800 0.00092 -0.01264 0.03095 12 R12 -0.00965 0.00047 0.00056 0.03525 13 R13 0.03865 0.11442 -0.00242 0.03610 14 R14 -0.00386 0.00113 0.00141 0.03739 15 R15 -0.00240 -0.00293 -0.01938 0.05691 16 R16 -0.00201 -0.00666 -0.00012 0.06178 17 A1 0.06962 0.10098 0.00074 0.06239 18 A2 0.00964 0.02182 -0.00025 0.06283 19 A3 -0.01050 -0.01056 0.00104 0.06467 20 A4 -0.19824 0.06756 0.00598 0.06928 21 A5 0.06347 0.00902 0.00468 0.07512 22 A6 -0.01063 0.01847 0.01104 0.08104 23 A7 -0.00399 -0.00012 -0.00170 0.10483 24 A8 -0.02261 -0.01768 0.00233 0.12233 25 A9 0.01252 0.02629 -0.01250 0.14153 26 A10 -0.13577 -0.10085 -0.00382 0.15303 27 A11 0.01673 0.00984 0.05836 0.15807 28 A12 0.02276 0.02795 0.01815 0.22456 29 A13 -0.10521 0.00230 -0.00391 0.38149 30 A14 0.05668 -0.03139 -0.00037 0.38697 31 A15 0.01457 0.00017 0.00149 0.39160 32 A16 -0.13553 -0.12296 0.00051 0.39435 33 A17 0.05770 -0.01569 0.00635 0.39618 34 A18 -0.10720 0.00354 -0.00554 0.39741 35 A19 0.02302 0.02702 -0.00708 0.39878 36 A20 0.01538 0.01290 -0.00030 0.40022 37 A21 0.01509 -0.00053 0.00020 0.40134 38 A22 -0.00623 0.00378 -0.00033 0.40568 39 A23 0.01471 0.02305 -0.01677 0.41670 40 A24 -0.02013 -0.01954 -0.00001 0.47164 41 A25 0.07571 0.10334 -0.00041 0.51569 42 A26 0.05014 0.03961 -0.00263 0.61971 43 A27 -0.18941 0.05250 0.000001000.00000 44 A28 -0.00055 -0.00942 0.000001000.00000 45 A29 0.00590 0.00248 0.000001000.00000 46 A30 -0.01025 0.02363 0.000001000.00000 47 D1 0.11768 0.05642 0.000001000.00000 48 D2 0.16612 0.02140 0.000001000.00000 49 D3 -0.08500 0.21938 0.000001000.00000 50 D4 -0.03657 0.18437 0.000001000.00000 51 D5 0.00486 -0.01165 0.000001000.00000 52 D6 0.05330 -0.04667 0.000001000.00000 53 D7 -0.00273 -0.00438 0.000001000.00000 54 D8 -0.02728 -0.02437 0.000001000.00000 55 D9 0.00561 -0.04205 0.000001000.00000 56 D10 -0.03718 0.04098 0.000001000.00000 57 D11 -0.06173 0.02099 0.000001000.00000 58 D12 -0.02884 0.00331 0.000001000.00000 59 D13 0.01819 0.01633 0.000001000.00000 60 D14 -0.00636 -0.00367 0.000001000.00000 61 D15 0.02653 -0.02134 0.000001000.00000 62 D16 -0.00149 0.05486 0.000001000.00000 63 D17 0.20488 0.11378 0.000001000.00000 64 D18 -0.01222 -0.03705 0.000001000.00000 65 D19 -0.05669 0.08277 0.000001000.00000 66 D20 0.14968 0.14169 0.000001000.00000 67 D21 -0.06742 -0.00914 0.000001000.00000 68 D22 -0.00086 0.00449 0.000001000.00000 69 D23 -0.00090 0.00650 0.000001000.00000 70 D24 -0.00214 0.00335 0.000001000.00000 71 D25 -0.00031 0.00393 0.000001000.00000 72 D26 -0.00034 0.00594 0.000001000.00000 73 D27 -0.00158 0.00279 0.000001000.00000 74 D28 -0.00114 -0.00244 0.000001000.00000 75 D29 -0.00118 -0.00043 0.000001000.00000 76 D30 -0.00242 -0.00358 0.000001000.00000 77 D31 0.00090 -0.04320 0.000001000.00000 78 D32 0.05153 -0.06994 0.000001000.00000 79 D33 0.01189 0.04530 0.000001000.00000 80 D34 0.06252 0.01856 0.000001000.00000 81 D35 -0.20451 -0.11217 0.000001000.00000 82 D36 -0.15389 -0.13891 0.000001000.00000 83 D37 -0.11160 -0.07786 0.000001000.00000 84 D38 -0.00470 0.03235 0.000001000.00000 85 D39 0.06689 -0.21040 0.000001000.00000 86 D40 -0.15611 -0.04510 0.000001000.00000 87 D41 -0.04921 0.06511 0.000001000.00000 88 D42 0.02238 -0.17764 0.000001000.00000 RFO step: Lambda0=4.504089889D-04 Lambda=-4.49686801D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.06482442 RMS(Int)= 0.00316777 Iteration 2 RMS(Cart)= 0.00306444 RMS(Int)= 0.00131370 Iteration 3 RMS(Cart)= 0.00000893 RMS(Int)= 0.00131368 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00131368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59903 -0.00152 0.00000 -0.01369 -0.01385 2.58518 R2 4.53560 0.02740 0.00000 0.00678 0.00649 4.54209 R3 2.02238 -0.00698 0.00000 0.00297 0.00297 2.02536 R4 2.03579 -0.00088 0.00000 -0.00314 -0.00314 2.03265 R5 2.57981 -0.00009 0.00000 0.01403 0.01390 2.59370 R6 2.03169 -0.00336 0.00000 0.00285 0.00285 2.03454 R7 4.94910 0.00045 0.00000 -0.20301 -0.20272 4.74638 R8 2.02648 -0.00072 0.00000 -0.00098 -0.00098 2.02550 R9 2.03157 -0.00084 0.00000 -0.00102 -0.00102 2.03055 R10 2.57551 -0.00015 0.00000 0.01407 0.01422 2.58973 R11 2.03104 -0.00083 0.00000 -0.00088 -0.00088 2.03016 R12 2.02675 -0.00067 0.00000 -0.00095 -0.00095 2.02580 R13 2.59854 -0.00129 0.00000 -0.01268 -0.01254 2.58599 R14 2.03756 -0.00519 0.00000 -0.00019 -0.00019 2.03737 R15 2.03131 -0.00067 0.00000 -0.00169 -0.00169 2.02963 R16 2.02732 -0.00705 0.00000 0.00033 0.00033 2.02766 A1 1.59738 0.00453 0.00000 0.02228 0.02299 1.62036 A2 2.21312 0.00114 0.00000 -0.02146 -0.02870 2.18442 A3 2.08009 0.00141 0.00000 0.01587 0.01526 2.09535 A4 1.19126 0.02304 0.00000 0.11808 0.12124 1.31250 A5 1.80976 -0.01052 0.00000 -0.06019 -0.06029 1.74947 A6 1.97912 0.00054 0.00000 0.02145 0.02350 2.00263 A7 2.13787 0.00565 0.00000 0.00206 0.00207 2.13993 A8 2.03800 -0.00159 0.00000 0.00299 0.00292 2.04092 A9 2.06458 -0.00387 0.00000 -0.00717 -0.00721 2.05737 A10 1.53072 0.01131 0.00000 0.06596 0.06528 1.59600 A11 2.12156 -0.00042 0.00000 -0.00287 -0.00398 2.11758 A12 2.08819 -0.00053 0.00000 -0.00244 -0.00119 2.08700 A13 1.68013 0.00154 0.00000 0.00971 0.01010 1.69022 A14 1.75748 -0.01232 0.00000 -0.05941 -0.05944 1.69804 A15 2.03709 0.00067 0.00000 0.00005 -0.00023 2.03686 A16 1.52521 0.00960 0.00000 0.05982 0.05962 1.58483 A17 1.76394 -0.01211 0.00000 -0.05523 -0.05534 1.70860 A18 1.67674 0.00245 0.00000 0.00978 0.00984 1.68659 A19 2.09983 -0.00031 0.00000 -0.00338 -0.00250 2.09733 A20 2.10922 -0.00022 0.00000 -0.00054 -0.00137 2.10786 A21 2.03832 0.00047 0.00000 -0.00051 -0.00069 2.03763 A22 2.15705 0.00619 0.00000 0.00402 0.00376 2.16081 A23 2.06110 -0.00476 0.00000 -0.01038 -0.01030 2.05079 A24 2.03012 -0.00155 0.00000 0.00271 0.00275 2.03287 A25 1.61806 0.00585 0.00000 0.02152 0.02118 1.63925 A26 1.73507 -0.00952 0.00000 -0.04622 -0.04597 1.68909 A27 1.28736 0.02174 0.00000 0.09967 0.10114 1.38850 A28 2.11425 0.00071 0.00000 0.01040 0.00998 2.12424 A29 2.15136 0.00042 0.00000 -0.01355 -0.01767 2.13369 A30 2.01457 0.00043 0.00000 0.00986 0.01065 2.02522 D1 1.62177 -0.01612 0.00000 -0.09108 -0.09100 1.53077 D2 -1.20428 -0.01602 0.00000 -0.08220 -0.08179 -1.28607 D3 2.73366 0.01704 0.00000 0.08736 0.08633 2.81999 D4 -0.09239 0.01714 0.00000 0.09623 0.09554 0.00315 D5 -0.23912 -0.00685 0.00000 -0.03740 -0.03739 -0.27651 D6 -3.06517 -0.00675 0.00000 -0.02852 -0.02818 -3.09335 D7 -0.04073 -0.00098 0.00000 -0.00357 -0.00294 -0.04367 D8 -2.17317 -0.00150 0.00000 -0.01170 -0.01019 -2.18336 D9 2.12222 -0.00542 0.00000 -0.03853 -0.03500 2.08722 D10 -2.29898 0.00675 0.00000 0.06599 0.06184 -2.23714 D11 1.85176 0.00622 0.00000 0.05786 0.05459 1.90634 D12 -0.13603 0.00230 0.00000 0.03103 0.02977 -0.10626 D13 2.06348 0.00001 0.00000 0.00913 0.00876 2.07224 D14 -0.06896 -0.00052 0.00000 0.00100 0.00151 -0.06746 D15 -2.05675 -0.00443 0.00000 -0.02582 -0.02331 -2.08006 D16 -1.55225 0.01246 0.00000 0.06856 0.06895 -1.48330 D17 3.05643 0.00373 0.00000 0.01678 0.01717 3.07360 D18 0.21064 0.00469 0.00000 0.03763 0.03782 0.24846 D19 1.26925 0.01279 0.00000 0.06132 0.06141 1.33066 D20 -0.40526 0.00406 0.00000 0.00954 0.00963 -0.39563 D21 3.03213 0.00502 0.00000 0.03039 0.03029 3.06241 D22 -0.01960 -0.00026 0.00000 -0.00073 -0.00071 -0.02030 D23 2.08159 0.00060 0.00000 0.00437 0.00332 2.08491 D24 -2.12716 -0.00099 0.00000 -0.00606 -0.00698 -2.13415 D25 2.10098 0.00053 0.00000 0.00345 0.00442 2.10540 D26 -2.08101 0.00139 0.00000 0.00855 0.00844 -2.07257 D27 -0.00659 -0.00020 0.00000 -0.00188 -0.00186 -0.00844 D28 -2.10960 -0.00116 0.00000 -0.00741 -0.00624 -2.11584 D29 -0.00841 -0.00030 0.00000 -0.00231 -0.00221 -0.01062 D30 2.06601 -0.00190 0.00000 -0.01275 -0.01251 2.05350 D31 1.55571 -0.01317 0.00000 -0.06533 -0.06558 1.49013 D32 -1.29428 -0.01234 0.00000 -0.05075 -0.05086 -1.34514 D33 -0.21227 -0.00473 0.00000 -0.03611 -0.03625 -0.24852 D34 -3.06226 -0.00390 0.00000 -0.02153 -0.02153 -3.08379 D35 -3.06047 -0.00460 0.00000 -0.01832 -0.01847 -3.07893 D36 0.37272 -0.00377 0.00000 -0.00374 -0.00374 0.36898 D37 -1.57291 0.01585 0.00000 0.08765 0.08763 -1.48529 D38 0.21954 0.00841 0.00000 0.04846 0.04839 0.26793 D39 -2.83503 -0.01425 0.00000 -0.04926 -0.04860 -2.88363 D40 1.28182 0.01452 0.00000 0.07129 0.07103 1.35285 D41 3.07428 0.00708 0.00000 0.03210 0.03180 3.10607 D42 0.01970 -0.01558 0.00000 -0.06562 -0.06519 -0.04549 Item Value Threshold Converged? Maximum Force 0.027402 0.000450 NO RMS Force 0.008235 0.000300 NO Maximum Displacement 0.187315 0.001800 NO RMS Displacement 0.065241 0.001200 NO Predicted change in Energy=-2.207728D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.980757 -0.132345 4.130428 2 6 0 -6.442313 0.775769 3.217319 3 6 0 -7.363039 0.451797 2.252362 4 6 0 -5.558175 -0.394385 0.724307 5 6 0 -4.597617 -0.063602 1.644077 6 6 0 -4.218752 -0.878673 2.675954 7 1 0 -5.084687 -0.025270 4.708606 8 1 0 -5.851839 1.664180 3.071710 9 1 0 -4.326439 0.976436 1.728623 10 1 0 -4.473007 -1.922023 2.693836 11 1 0 -3.644827 -0.519433 3.508338 12 1 0 -6.507288 -1.057748 4.283319 13 1 0 -7.756830 1.193580 1.586370 14 1 0 -7.915060 -0.466550 2.333024 15 1 0 -5.899195 -1.409744 0.641203 16 1 0 -5.777071 0.256962 -0.098512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368018 0.000000 3 C 2.403967 1.372529 0.000000 4 C 3.442224 2.892415 2.511674 0.000000 5 C 2.846005 2.565645 2.878056 1.370425 0.000000 6 C 2.403573 2.823911 3.440366 2.416095 1.368448 7 H 1.071773 2.169965 3.384024 4.029277 3.103231 8 H 2.089260 1.076632 2.103552 3.135957 2.568353 9 H 3.120070 2.594880 3.125778 2.098802 1.078130 10 H 2.745916 3.380870 3.765927 2.718513 2.138048 11 H 2.448142 3.096476 4.043001 3.380438 2.142676 12 H 1.075630 2.121877 2.671296 3.742650 3.405990 13 H 3.374129 2.136005 1.071848 2.845851 3.400656 14 H 2.661556 2.119980 1.074520 2.854485 3.412102 15 H 3.716596 3.421668 2.864263 1.074316 2.124137 16 H 4.251704 3.421468 2.842510 1.072008 2.128495 6 7 8 9 10 6 C 0.000000 7 H 2.368504 0.000000 8 H 3.047900 2.474306 0.000000 9 H 2.085776 3.233984 2.145628 0.000000 10 H 1.074032 2.833923 3.860676 3.058461 0.000000 11 H 1.072989 1.938565 3.135237 2.422727 1.821140 12 H 2.802336 1.808501 3.050656 3.926892 2.722449 13 H 4.242572 4.286526 2.461034 3.440198 4.660146 14 H 3.734988 3.721442 3.056558 3.914806 3.754506 15 H 2.691865 4.373094 3.919006 3.057759 2.551420 16 H 3.378711 4.864919 3.469317 2.441393 3.774357 11 12 13 14 15 11 H 0.000000 12 H 3.013977 0.000000 13 H 4.851488 3.728722 0.000000 14 H 4.429339 2.476890 1.827173 0.000000 15 H 3.754369 3.709270 3.334882 2.795637 0.000000 16 H 4.261293 4.632723 2.763245 3.317655 1.827567 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 -1.213571 1.191882 0.205331 2 6 0 -1.279167 0.000182 -0.463267 3 6 0 -1.250097 -1.211679 0.180459 4 6 0 1.261197 -1.200632 0.222782 5 6 0 1.286401 -0.003416 -0.443630 6 6 0 1.189696 1.213911 0.173956 7 1 0 -0.954159 2.133580 -0.235813 8 1 0 -1.047903 0.017441 -1.514625 9 1 0 1.097371 -0.020309 -1.504924 10 1 0 1.329309 1.322146 1.233360 11 1 0 0.979812 2.115863 -0.368019 12 1 0 -1.391220 1.225169 1.265667 13 1 0 -1.364703 -2.131498 -0.357739 14 1 0 -1.404211 -1.251584 1.243121 15 1 0 1.390951 -1.227925 1.288884 16 1 0 1.398004 -2.124373 -0.303703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4954448 3.4642169 2.2769005 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 226.0065172234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.563894693 A.U. after 13 cycles Convg = 0.3071D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.75D+01 6.58D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D+00 2.94D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-02 2.36D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-04 2.38D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.17D-07 1.72D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-09 8.86D-06. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-12 6.96D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-14 3.63D-08. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 75.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.016869019 -0.017288637 -0.015804817 2 6 -0.007157710 0.001405938 0.012568008 3 6 0.008680462 -0.001510965 -0.007007811 4 6 -0.008797309 0.006900125 0.006781747 5 6 0.013575738 -0.007935005 -0.005485810 6 6 -0.019627450 0.005353461 0.015711261 7 1 -0.014549515 0.014920804 0.012311783 8 1 -0.008627186 0.003938257 0.005278654 9 1 0.006177031 -0.004100253 -0.007419087 10 1 0.001893382 -0.000109264 -0.002544754 11 1 0.014020258 -0.003662953 -0.013081360 12 1 -0.001020216 0.001268434 0.000502821 13 1 0.001625560 -0.000845161 -0.001451877 14 1 -0.000777114 0.000898594 -0.000839751 15 1 -0.000278271 0.000575824 -0.000562426 16 1 -0.002006679 0.000190800 0.001043421 ------------------------------------------------------------------- Cartesian Forces: Max 0.019627450 RMS 0.008540965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016851376 RMS 0.005619079 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04763 0.00383 0.00673 0.01167 0.01604 Eigenvalues --- 0.02382 0.02433 0.02726 0.02942 0.03154 Eigenvalues --- 0.03373 0.03655 0.03802 0.03996 0.05794 Eigenvalues --- 0.06164 0.06203 0.06268 0.06373 0.06649 Eigenvalues --- 0.07119 0.07591 0.11242 0.12015 0.12206 Eigenvalues --- 0.14350 0.15416 0.22092 0.38232 0.39012 Eigenvalues --- 0.39149 0.39365 0.39580 0.39834 0.39976 Eigenvalues --- 0.40146 0.40260 0.40746 0.40811 0.48599 Eigenvalues --- 0.50534 0.616101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 D3 D39 D4 1 0.63579 -0.50332 0.18005 -0.17027 0.15403 D42 D20 D36 D17 D35 1 -0.14529 0.13957 -0.13713 0.12171 -0.11939 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03706 0.11619 -0.00157 -0.04763 2 R2 -0.54963 -0.50332 0.00512 0.00383 3 R3 -0.00321 -0.00533 -0.02429 0.00673 4 R4 -0.00295 -0.00282 -0.00084 0.01167 5 R5 -0.06770 -0.11925 0.00022 0.01604 6 R6 -0.00507 0.00129 0.00773 0.02382 7 R7 0.55055 0.63579 0.00523 0.02433 8 R8 -0.01106 -0.00024 0.00347 0.02726 9 R9 -0.00912 0.00037 0.00221 0.02942 10 R10 -0.06918 -0.11927 -0.01027 0.03154 11 R11 -0.00919 0.00059 0.00097 0.03373 12 R12 -0.01100 -0.00013 -0.00093 0.03655 13 R13 0.03660 0.11581 -0.00142 0.03802 14 R14 -0.00457 0.00084 -0.00231 0.03996 15 R15 -0.00348 -0.00217 -0.01881 0.05794 16 R16 -0.00281 -0.00491 0.00129 0.06164 17 A1 0.08753 0.10698 -0.00191 0.06203 18 A2 0.01262 0.00640 -0.00072 0.06268 19 A3 -0.00212 -0.01268 -0.00037 0.06373 20 A4 -0.18396 0.04224 -0.00783 0.06649 21 A5 0.04135 0.02145 0.00186 0.07119 22 A6 -0.01275 0.01385 0.00139 0.07591 23 A7 -0.01064 0.00182 -0.00029 0.11242 24 A8 -0.01986 -0.02165 0.02928 0.12015 25 A9 0.01346 0.02595 0.02282 0.12206 26 A10 -0.11923 -0.10079 0.00197 0.14350 27 A11 0.02376 0.01600 -0.00012 0.15416 28 A12 0.02152 0.02911 0.00636 0.22092 29 A13 -0.10645 0.00061 -0.00165 0.38232 30 A14 0.03343 -0.05070 0.00061 0.39012 31 A15 0.01484 0.00182 -0.00508 0.39149 32 A16 -0.12097 -0.11851 0.00074 0.39365 33 A17 0.03571 -0.03573 -0.00046 0.39580 34 A18 -0.10801 0.00035 -0.00064 0.39834 35 A19 0.02210 0.02765 -0.00165 0.39976 36 A20 0.02176 0.01853 0.00056 0.40146 37 A21 0.01531 0.00117 0.00021 0.40260 38 A22 -0.01100 0.00409 0.00073 0.40746 39 A23 0.01461 0.02396 -0.00754 0.40811 40 A24 -0.01836 -0.02250 -0.00009 0.48599 41 A25 0.09472 0.10695 0.00027 0.50534 42 A26 0.02775 0.04521 -0.00050 0.61610 43 A27 -0.17254 0.02830 0.000001000.00000 44 A28 0.00660 -0.01262 0.000001000.00000 45 A29 0.00497 -0.00433 0.000001000.00000 46 A30 -0.01117 0.01518 0.000001000.00000 47 D1 0.08848 0.05206 0.000001000.00000 48 D2 0.14581 0.02605 0.000001000.00000 49 D3 -0.07726 0.18005 0.000001000.00000 50 D4 -0.01993 0.15403 0.000001000.00000 51 D5 -0.01267 -0.03559 0.000001000.00000 52 D6 0.04465 -0.06160 0.000001000.00000 53 D7 -0.00646 -0.00329 0.000001000.00000 54 D8 -0.03507 -0.01731 0.000001000.00000 55 D9 -0.01196 -0.02734 0.000001000.00000 56 D10 -0.01792 0.02646 0.000001000.00000 57 D11 -0.04652 0.01243 0.000001000.00000 58 D12 -0.02341 0.00240 0.000001000.00000 59 D13 0.01940 0.01306 0.000001000.00000 60 D14 -0.00921 -0.00097 0.000001000.00000 61 D15 0.01390 -0.01100 0.000001000.00000 62 D16 0.02952 0.06186 0.000001000.00000 63 D17 0.22586 0.12171 0.000001000.00000 64 D18 0.00165 -0.05167 0.000001000.00000 65 D19 -0.03420 0.07972 0.000001000.00000 66 D20 0.16214 0.13957 0.000001000.00000 67 D21 -0.06207 -0.03382 0.000001000.00000 68 D22 -0.00143 0.00326 0.000001000.00000 69 D23 0.00400 0.00771 0.000001000.00000 70 D24 0.00339 0.00161 0.000001000.00000 71 D25 -0.00715 0.00372 0.000001000.00000 72 D26 -0.00172 0.00817 0.000001000.00000 73 D27 -0.00232 0.00207 0.000001000.00000 74 D28 -0.00732 -0.00464 0.000001000.00000 75 D29 -0.00190 -0.00020 0.000001000.00000 76 D30 -0.00250 -0.00629 0.000001000.00000 77 D31 -0.02921 -0.05012 0.000001000.00000 78 D32 0.03053 -0.06786 0.000001000.00000 79 D33 -0.00159 0.05844 0.000001000.00000 80 D34 0.05815 0.04070 0.000001000.00000 81 D35 -0.22623 -0.11939 0.000001000.00000 82 D36 -0.16648 -0.13713 0.000001000.00000 83 D37 -0.08124 -0.06938 0.000001000.00000 84 D38 0.01369 0.05063 0.000001000.00000 85 D39 0.06356 -0.17027 0.000001000.00000 86 D40 -0.13514 -0.04441 0.000001000.00000 87 D41 -0.04021 0.07561 0.000001000.00000 88 D42 0.00966 -0.14529 0.000001000.00000 RFO step: Lambda0=5.187492278D-05 Lambda=-3.30798917D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.06419280 RMS(Int)= 0.00362603 Iteration 2 RMS(Cart)= 0.00325587 RMS(Int)= 0.00155380 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00155377 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00155377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58518 -0.00050 0.00000 0.00192 0.00176 2.58694 R2 4.54209 0.01414 0.00000 -0.08554 -0.08600 4.45609 R3 2.02536 -0.00403 0.00000 0.00058 0.00058 2.02594 R4 2.03265 -0.00052 0.00000 -0.00239 -0.00239 2.03026 R5 2.59370 0.00065 0.00000 0.00263 0.00244 2.59614 R6 2.03454 -0.00220 0.00000 0.00073 0.00073 2.03526 R7 4.74638 -0.00627 0.00000 -0.17053 -0.17008 4.57630 R8 2.02550 -0.00028 0.00000 -0.00004 -0.00004 2.02546 R9 2.03055 -0.00043 0.00000 -0.00046 -0.00046 2.03009 R10 2.58973 0.00063 0.00000 0.00311 0.00336 2.59309 R11 2.03016 -0.00041 0.00000 -0.00028 -0.00028 2.02989 R12 2.02580 -0.00028 0.00000 -0.00010 -0.00010 2.02570 R13 2.58599 -0.00053 0.00000 0.00219 0.00227 2.58826 R14 2.03737 -0.00298 0.00000 -0.00063 -0.00063 2.03674 R15 2.02963 -0.00038 0.00000 -0.00127 -0.00127 2.02836 R16 2.02766 -0.00388 0.00000 -0.00040 -0.00040 2.02725 A1 1.62036 0.00335 0.00000 0.04184 0.04219 1.66255 A2 2.18442 -0.00132 0.00000 -0.01942 -0.02833 2.15609 A3 2.09535 0.00083 0.00000 0.00692 0.00633 2.10168 A4 1.31250 0.01685 0.00000 0.13040 0.13326 1.44576 A5 1.74947 -0.00765 0.00000 -0.06329 -0.06324 1.68622 A6 2.00263 0.00107 0.00000 0.01762 0.01881 2.02144 A7 2.13993 0.00299 0.00000 -0.00256 -0.00266 2.13728 A8 2.04092 -0.00073 0.00000 0.00262 0.00268 2.04361 A9 2.05737 -0.00224 0.00000 -0.00249 -0.00258 2.05480 A10 1.59600 0.00783 0.00000 0.05675 0.05609 1.65209 A11 2.11758 -0.00053 0.00000 -0.00283 -0.00390 2.11368 A12 2.08700 -0.00006 0.00000 0.00055 0.00157 2.08857 A13 1.69022 0.00151 0.00000 0.01584 0.01589 1.70612 A14 1.69804 -0.00840 0.00000 -0.05899 -0.05874 1.63930 A15 2.03686 0.00021 0.00000 -0.00255 -0.00260 2.03426 A16 1.58483 0.00704 0.00000 0.05393 0.05401 1.63885 A17 1.70860 -0.00821 0.00000 -0.05585 -0.05587 1.65273 A18 1.68659 0.00181 0.00000 0.01458 0.01430 1.70088 A19 2.09733 -0.00010 0.00000 -0.00164 -0.00084 2.09649 A20 2.10786 -0.00031 0.00000 0.00000 -0.00094 2.10692 A21 2.03763 0.00015 0.00000 -0.00262 -0.00263 2.03500 A22 2.16081 0.00320 0.00000 -0.00290 -0.00319 2.15762 A23 2.05079 -0.00272 0.00000 -0.00375 -0.00371 2.04708 A24 2.03287 -0.00067 0.00000 0.00261 0.00270 2.03557 A25 1.63925 0.00370 0.00000 0.03630 0.03580 1.67505 A26 1.68909 -0.00657 0.00000 -0.04463 -0.04427 1.64482 A27 1.38850 0.01541 0.00000 0.11039 0.11164 1.50014 A28 2.12424 0.00037 0.00000 0.00183 0.00114 2.12538 A29 2.13369 -0.00103 0.00000 -0.01101 -0.01658 2.11711 A30 2.02522 0.00054 0.00000 0.00818 0.00825 2.03347 D1 1.53077 -0.01166 0.00000 -0.09419 -0.09406 1.43671 D2 -1.28607 -0.01129 0.00000 -0.08526 -0.08483 -1.37090 D3 2.81999 0.01171 0.00000 0.09956 0.09815 2.91813 D4 0.00315 0.01209 0.00000 0.10849 0.10738 0.11052 D5 -0.27651 -0.00490 0.00000 -0.04681 -0.04684 -0.32335 D6 -3.09335 -0.00452 0.00000 -0.03787 -0.03761 -3.13096 D7 -0.04367 -0.00042 0.00000 -0.00029 0.00046 -0.04320 D8 -2.18336 -0.00045 0.00000 -0.00184 0.00050 -2.18286 D9 2.08722 -0.00265 0.00000 -0.02166 -0.01713 2.07009 D10 -2.23714 0.00409 0.00000 0.04883 0.04368 -2.19346 D11 1.90634 0.00406 0.00000 0.04728 0.04372 1.95006 D12 -0.10626 0.00186 0.00000 0.02747 0.02609 -0.08017 D13 2.07224 -0.00004 0.00000 0.00633 0.00514 2.07738 D14 -0.06746 -0.00007 0.00000 0.00478 0.00518 -0.06228 D15 -2.08006 -0.00227 0.00000 -0.01503 -0.01245 -2.09251 D16 -1.48330 0.00929 0.00000 0.08561 0.08561 -1.39769 D17 3.07360 0.00272 0.00000 0.03212 0.03235 3.10595 D18 0.24846 0.00410 0.00000 0.05035 0.05042 0.29888 D19 1.33066 0.00918 0.00000 0.07748 0.07725 1.40790 D20 -0.39563 0.00262 0.00000 0.02400 0.02398 -0.37165 D21 3.06241 0.00400 0.00000 0.04223 0.04206 3.10447 D22 -0.02030 -0.00014 0.00000 0.00021 0.00020 -0.02010 D23 2.08491 0.00015 0.00000 0.00219 0.00128 2.08619 D24 -2.13415 -0.00100 0.00000 -0.00884 -0.00979 -2.14393 D25 2.10540 0.00071 0.00000 0.00789 0.00885 2.11425 D26 -2.07257 0.00099 0.00000 0.00988 0.00993 -2.06264 D27 -0.00844 -0.00015 0.00000 -0.00116 -0.00113 -0.00958 D28 -2.11584 -0.00048 0.00000 -0.00348 -0.00252 -2.11836 D29 -0.01062 -0.00019 0.00000 -0.00150 -0.00145 -0.01207 D30 2.05350 -0.00134 0.00000 -0.01253 -0.01251 2.04099 D31 1.49013 -0.00941 0.00000 -0.08036 -0.08036 1.40977 D32 -1.34514 -0.00852 0.00000 -0.06519 -0.06510 -1.41024 D33 -0.24852 -0.00403 0.00000 -0.04720 -0.04729 -0.29581 D34 -3.08379 -0.00313 0.00000 -0.03202 -0.03204 -3.11582 D35 -3.07893 -0.00308 0.00000 -0.03077 -0.03075 -3.10968 D36 0.36898 -0.00219 0.00000 -0.01559 -0.01549 0.35349 D37 -1.48529 0.01145 0.00000 0.08944 0.08937 -1.39592 D38 0.26793 0.00608 0.00000 0.05995 0.05982 0.32775 D39 -2.88363 -0.00915 0.00000 -0.06443 -0.06363 -2.94727 D40 1.35285 0.01023 0.00000 0.07340 0.07318 1.42603 D41 3.10607 0.00485 0.00000 0.04391 0.04363 -3.13348 D42 -0.04549 -0.01037 0.00000 -0.08047 -0.07982 -0.12531 Item Value Threshold Converged? Maximum Force 0.016851 0.000450 NO RMS Force 0.005619 0.000300 NO Maximum Displacement 0.172177 0.001800 NO RMS Displacement 0.064302 0.001200 NO Predicted change in Energy=-1.713071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.965246 -0.147105 4.114590 2 6 0 -6.466975 0.777343 3.238411 3 6 0 -7.329997 0.439558 2.224273 4 6 0 -5.590993 -0.377106 0.750017 5 6 0 -4.578482 -0.083330 1.628348 6 6 0 -4.237801 -0.882000 2.687592 7 1 0 -5.148625 0.050268 4.780571 8 1 0 -5.939169 1.712596 3.156647 9 1 0 -4.235327 0.937782 1.663237 10 1 0 -4.529774 -1.913829 2.734351 11 1 0 -3.565510 -0.539578 3.450234 12 1 0 -6.443947 -1.101830 4.231249 13 1 0 -7.735189 1.185928 1.570385 14 1 0 -7.846596 -0.501777 2.257142 15 1 0 -5.984067 -1.375250 0.694866 16 1 0 -5.799195 0.267279 -0.080949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368951 0.000000 3 C 2.404166 1.373820 0.000000 4 C 3.393127 2.879618 2.421674 0.000000 5 C 2.847557 2.626684 2.863454 1.372205 0.000000 6 C 2.358063 2.833027 3.394534 2.416660 1.369649 7 H 1.072081 2.155213 3.382985 4.077218 3.206154 8 H 2.092086 1.077016 2.103414 3.206236 2.722594 9 H 3.190413 2.736269 3.184332 2.097792 1.077795 10 H 2.662133 3.353988 3.693218 2.724938 2.139239 11 H 2.520742 3.193376 4.078364 3.379371 2.133904 12 H 1.074366 2.125453 2.681215 3.656737 3.360416 13 H 3.373818 2.134858 1.071829 2.777347 3.402819 14 H 2.667467 2.121884 1.074275 2.715643 3.354258 15 H 3.633621 3.366969 2.728395 1.074169 2.125114 16 H 4.219222 3.424068 2.772558 1.071954 2.129498 6 7 8 9 10 6 C 0.000000 7 H 2.465621 0.000000 8 H 3.137929 2.454674 0.000000 9 H 2.088281 3.367428 2.394512 0.000000 10 H 1.073362 2.903045 3.913527 3.060339 0.000000 11 H 1.072777 2.150342 3.285231 2.413422 1.825065 12 H 2.701533 1.818500 3.054597 3.953821 2.562050 13 H 4.213811 4.276135 2.453425 3.509877 4.608470 14 H 3.654212 3.735170 3.057914 3.932724 3.636334 15 H 2.695125 4.407159 3.949326 3.057114 2.562135 16 H 3.379884 4.909655 3.548318 2.436687 3.780817 11 12 13 14 15 11 H 0.000000 12 H 3.035047 0.000000 13 H 4.888500 3.739162 0.000000 14 H 4.444390 2.494912 1.825484 0.000000 15 H 3.760295 3.576625 3.223755 2.583153 0.000000 16 H 4.255540 4.570034 2.705345 3.201557 1.825916 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 -1.188143 1.191243 0.211552 2 6 0 -1.311880 0.002113 -0.455297 3 6 0 -1.204984 -1.212623 0.177453 4 6 0 1.216391 -1.202817 0.214173 5 6 0 1.314756 -0.000405 -0.439643 6 6 0 1.169588 1.213128 0.178583 7 1 0 -1.070078 2.136549 -0.280196 8 1 0 -1.182345 0.023477 -1.524281 9 1 0 1.211884 -0.011413 -1.512462 10 1 0 1.262866 1.320207 1.242509 11 1 0 1.077511 2.119632 -0.387652 12 1 0 -1.297320 1.229820 1.279660 13 1 0 -1.337734 -2.130456 -0.359926 14 1 0 -1.294530 -1.264872 1.246713 15 1 0 1.288229 -1.241446 1.285241 16 1 0 1.367156 -2.125339 -0.310526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4886556 3.5172054 2.2982886 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 226.3622709495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.581045117 A.U. after 12 cycles Convg = 0.8730D-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 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D+01 5.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D+00 2.97D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-02 2.32D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-04 2.50D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.55D-07 1.66D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-09 9.16D-06. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-12 6.76D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-14 3.31D-08. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 71.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.018110556 -0.009853047 -0.013053180 2 6 -0.006867321 -0.000161252 0.008391289 3 6 0.009714751 -0.002360061 -0.007703335 4 6 -0.009254946 0.006747556 0.008131767 5 6 0.008901670 -0.007090750 -0.004901166 6 6 -0.015416252 0.008034473 0.014147063 7 1 -0.010990065 0.008069805 0.007749143 8 1 -0.006606646 0.002453558 0.004018224 9 1 0.004555959 -0.003158452 -0.005352471 10 1 0.001567846 -0.000322213 -0.002233253 11 1 0.008423892 -0.004069897 -0.008319742 12 1 -0.000861889 0.000875733 0.000872554 13 1 0.000967720 -0.000501959 -0.001081563 14 1 -0.001368645 0.001066752 -0.000075548 15 1 0.000433316 0.000163013 -0.001095458 16 1 -0.001309946 0.000106738 0.000505679 ------------------------------------------------------------------- Cartesian Forces: Max 0.018110556 RMS 0.006879975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011796749 RMS 0.003798685 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05499 0.00413 0.00968 0.01172 0.01618 Eigenvalues --- 0.02165 0.02579 0.02805 0.03230 0.03442 Eigenvalues --- 0.03799 0.03879 0.04042 0.04433 0.05481 Eigenvalues --- 0.06152 0.06224 0.06271 0.06339 0.06423 Eigenvalues --- 0.07328 0.07670 0.10032 0.11768 0.12125 Eigenvalues --- 0.14355 0.15479 0.21965 0.38350 0.38965 Eigenvalues --- 0.39160 0.39478 0.39664 0.39997 0.40005 Eigenvalues --- 0.40185 0.40274 0.40572 0.40745 0.48848 Eigenvalues --- 0.50294 0.611491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 D3 D39 D4 1 0.61415 -0.53406 0.15509 -0.14547 0.13771 D20 D42 D36 R5 R10 1 0.12880 -0.12852 -0.12760 -0.12664 -0.12645 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03842 0.12356 -0.00159 -0.05499 2 R2 -0.56461 -0.53406 0.00141 0.00413 3 R3 0.00054 -0.00249 -0.01971 0.00968 4 R4 -0.00009 -0.00193 -0.00089 0.01172 5 R5 -0.05454 -0.12664 0.00030 0.01618 6 R6 -0.00222 0.00061 0.00893 0.02165 7 R7 0.54481 0.61415 -0.00127 0.02579 8 R8 -0.00690 -0.00039 -0.00116 0.02805 9 R9 -0.00555 -0.00005 0.00243 0.03230 10 R10 -0.05330 -0.12645 -0.01041 0.03442 11 R11 -0.00557 0.00019 0.00030 0.03799 12 R12 -0.00688 -0.00035 -0.00045 0.03879 13 R13 0.03972 0.12333 0.00096 0.04042 14 R14 -0.00210 0.00038 -0.00460 0.04433 15 R15 -0.00024 -0.00128 -0.01309 0.05481 16 R16 0.00064 -0.00248 0.00077 0.06152 17 A1 0.12537 0.10875 0.00310 0.06224 18 A2 0.00588 -0.00924 -0.00265 0.06271 19 A3 -0.00028 -0.01760 -0.00085 0.06339 20 A4 -0.17531 0.02966 -0.00138 0.06423 21 A5 0.00631 0.04020 0.00396 0.07328 22 A6 -0.00212 0.00941 0.00213 0.07670 23 A7 -0.00964 0.00251 0.02044 0.10032 24 A8 -0.03465 -0.02346 -0.00084 0.11768 25 A9 0.00652 0.02475 0.00030 0.12125 26 A10 -0.08489 -0.09910 -0.00002 0.14355 27 A11 0.02129 0.02053 -0.00010 0.15479 28 A12 0.01893 0.03022 0.00233 0.21965 29 A13 -0.07588 0.00300 -0.00068 0.38350 30 A14 0.00748 -0.06796 -0.00269 0.38965 31 A15 0.01030 0.00295 -0.00032 0.39160 32 A16 -0.08614 -0.11247 -0.00005 0.39478 33 A17 0.00923 -0.05444 -0.00017 0.39664 34 A18 -0.07697 0.00162 -0.00029 0.39997 35 A19 0.01889 0.02866 -0.00144 0.40005 36 A20 0.02008 0.02232 0.00069 0.40185 37 A21 0.01058 0.00231 -0.00011 0.40274 38 A22 -0.01176 0.00344 -0.00311 0.40572 39 A23 0.00793 0.02362 0.00094 0.40745 40 A24 -0.03172 -0.02346 -0.00011 0.48848 41 A25 0.12742 0.10773 0.00024 0.50294 42 A26 0.00013 0.05740 0.00025 0.61149 43 A27 -0.16842 0.01770 0.000001000.00000 44 A28 0.00397 -0.01877 0.000001000.00000 45 A29 0.00154 -0.01396 0.000001000.00000 46 A30 -0.00141 0.00884 0.000001000.00000 47 D1 0.02260 0.04833 0.000001000.00000 48 D2 0.15016 0.03095 0.000001000.00000 49 D3 -0.10521 0.15509 0.000001000.00000 50 D4 0.02235 0.13771 0.000001000.00000 51 D5 -0.06193 -0.06231 0.000001000.00000 52 D6 0.06564 -0.07969 0.000001000.00000 53 D7 -0.00442 -0.00253 0.000001000.00000 54 D8 -0.02822 -0.00997 0.000001000.00000 55 D9 -0.01876 -0.01726 0.000001000.00000 56 D10 0.00579 0.01575 0.000001000.00000 57 D11 -0.01801 0.00831 0.000001000.00000 58 D12 -0.00854 0.00102 0.000001000.00000 59 D13 0.02054 0.00759 0.000001000.00000 60 D14 -0.00326 0.00015 0.000001000.00000 61 D15 0.00620 -0.00715 0.000001000.00000 62 D16 0.09349 0.06510 0.000001000.00000 63 D17 0.23287 0.12004 0.000001000.00000 64 D18 0.05548 -0.06706 0.000001000.00000 65 D19 -0.04230 0.07386 0.000001000.00000 66 D20 0.09709 0.12880 0.000001000.00000 67 D21 -0.08030 -0.05831 0.000001000.00000 68 D22 -0.00015 0.00204 0.000001000.00000 69 D23 0.00843 0.00877 0.000001000.00000 70 D24 0.00859 0.00101 0.000001000.00000 71 D25 -0.01021 0.00258 0.000001000.00000 72 D26 -0.00162 0.00931 0.000001000.00000 73 D27 -0.00147 0.00155 0.000001000.00000 74 D28 -0.00953 -0.00683 0.000001000.00000 75 D29 -0.00095 -0.00009 0.000001000.00000 76 D30 -0.00079 -0.00786 0.000001000.00000 77 D31 -0.09287 -0.05498 0.000001000.00000 78 D32 0.04208 -0.06406 0.000001000.00000 79 D33 -0.05518 0.07113 0.000001000.00000 80 D34 0.07977 0.06205 0.000001000.00000 81 D35 -0.23310 -0.11852 0.000001000.00000 82 D36 -0.09815 -0.12760 0.000001000.00000 83 D37 -0.01820 -0.06069 0.000001000.00000 84 D38 0.06466 0.07329 0.000001000.00000 85 D39 0.10215 -0.14547 0.000001000.00000 86 D40 -0.14566 -0.04374 0.000001000.00000 87 D41 -0.06280 0.09024 0.000001000.00000 88 D42 -0.02531 -0.12852 0.000001000.00000 RFO step: Lambda0=4.571854036D-05 Lambda=-2.25178564D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.05952588 RMS(Int)= 0.00311311 Iteration 2 RMS(Cart)= 0.00285821 RMS(Int)= 0.00129385 Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.00129383 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58694 0.00029 0.00000 0.00516 0.00505 2.59199 R2 4.45609 0.00515 0.00000 -0.11572 -0.11599 4.34010 R3 2.02594 -0.00207 0.00000 0.00034 0.00034 2.02628 R4 2.03026 -0.00030 0.00000 -0.00122 -0.00122 2.02904 R5 2.59614 0.00065 0.00000 0.00235 0.00216 2.59831 R6 2.03526 -0.00141 0.00000 -0.00052 -0.00052 2.03474 R7 4.57630 -0.00734 0.00000 -0.17757 -0.17731 4.39899 R8 2.02546 -0.00006 0.00000 0.00057 0.00057 2.02603 R9 2.03009 -0.00028 0.00000 -0.00034 -0.00034 2.02975 R10 2.59309 0.00053 0.00000 0.00287 0.00313 2.59622 R11 2.02989 -0.00025 0.00000 -0.00017 -0.00017 2.02972 R12 2.02570 -0.00007 0.00000 0.00047 0.00047 2.02617 R13 2.58826 0.00013 0.00000 0.00504 0.00509 2.59335 R14 2.03674 -0.00172 0.00000 -0.00110 -0.00110 2.03564 R15 2.02836 -0.00021 0.00000 -0.00047 -0.00047 2.02789 R16 2.02725 -0.00193 0.00000 -0.00011 -0.00011 2.02714 A1 1.66255 0.00264 0.00000 0.04576 0.04565 1.70820 A2 2.15609 -0.00186 0.00000 -0.01731 -0.02475 2.13134 A3 2.10168 0.00018 0.00000 -0.00170 -0.00226 2.09941 A4 1.44576 0.01180 0.00000 0.12010 0.12164 1.56741 A5 1.68622 -0.00517 0.00000 -0.05304 -0.05271 1.63351 A6 2.02144 0.00076 0.00000 0.00786 0.00796 2.02940 A7 2.13728 0.00147 0.00000 -0.00513 -0.00524 2.13204 A8 2.04361 -0.00034 0.00000 0.00271 0.00279 2.04639 A9 2.05480 -0.00120 0.00000 -0.00093 -0.00102 2.05377 A10 1.65209 0.00510 0.00000 0.05386 0.05319 1.70527 A11 2.11368 -0.00043 0.00000 -0.00333 -0.00449 2.10919 A12 2.08857 0.00003 0.00000 -0.00147 -0.00085 2.08772 A13 1.70612 0.00133 0.00000 0.01901 0.01894 1.72506 A14 1.63930 -0.00532 0.00000 -0.04426 -0.04386 1.59544 A15 2.03426 -0.00004 0.00000 -0.00524 -0.00520 2.02906 A16 1.63885 0.00492 0.00000 0.05530 0.05533 1.69417 A17 1.65273 -0.00527 0.00000 -0.04490 -0.04480 1.60793 A18 1.70088 0.00136 0.00000 0.01835 0.01799 1.71887 A19 2.09649 -0.00007 0.00000 -0.00372 -0.00313 2.09336 A20 2.10692 -0.00028 0.00000 -0.00089 -0.00213 2.10478 A21 2.03500 -0.00004 0.00000 -0.00517 -0.00509 2.02991 A22 2.15762 0.00145 0.00000 -0.00831 -0.00853 2.14909 A23 2.04708 -0.00140 0.00000 -0.00045 -0.00044 2.04664 A24 2.03557 -0.00025 0.00000 0.00379 0.00383 2.03940 A25 1.67505 0.00260 0.00000 0.03975 0.03930 1.71434 A26 1.64482 -0.00423 0.00000 -0.03677 -0.03628 1.60854 A27 1.50014 0.01046 0.00000 0.10163 0.10202 1.60216 A28 2.12538 -0.00014 0.00000 -0.00701 -0.00776 2.11761 A29 2.11711 -0.00124 0.00000 -0.00771 -0.01274 2.10437 A30 2.03347 0.00025 0.00000 0.00133 0.00086 2.03433 D1 1.43671 -0.00822 0.00000 -0.09549 -0.09535 1.34136 D2 -1.37090 -0.00775 0.00000 -0.08397 -0.08364 -1.45454 D3 2.91813 0.00761 0.00000 0.07814 0.07687 2.99501 D4 0.11052 0.00809 0.00000 0.08966 0.08859 0.19911 D5 -0.32335 -0.00380 0.00000 -0.06083 -0.06074 -0.38409 D6 -3.13096 -0.00332 0.00000 -0.04932 -0.04903 3.10320 D7 -0.04320 -0.00004 0.00000 0.00351 0.00403 -0.03917 D8 -2.18286 0.00042 0.00000 0.01079 0.01287 -2.16999 D9 2.07009 -0.00051 0.00000 0.00305 0.00684 2.07694 D10 -2.19346 0.00174 0.00000 0.02175 0.01752 -2.17595 D11 1.95006 0.00221 0.00000 0.02903 0.02636 1.97642 D12 -0.08017 0.00128 0.00000 0.02130 0.02033 -0.05984 D13 2.07738 -0.00027 0.00000 0.00108 -0.00028 2.07710 D14 -0.06228 0.00020 0.00000 0.00836 0.00856 -0.05372 D15 -2.09251 -0.00073 0.00000 0.00063 0.00253 -2.08998 D16 -1.39769 0.00685 0.00000 0.08853 0.08841 -1.30928 D17 3.10595 0.00212 0.00000 0.03252 0.03268 3.13863 D18 0.29888 0.00366 0.00000 0.06840 0.06835 0.36723 D19 1.40790 0.00653 0.00000 0.07760 0.07733 1.48523 D20 -0.37165 0.00180 0.00000 0.02158 0.02160 -0.35004 D21 3.10447 0.00334 0.00000 0.05746 0.05727 -3.12145 D22 -0.02010 -0.00008 0.00000 0.00043 0.00047 -0.01963 D23 2.08619 -0.00015 0.00000 -0.00156 -0.00230 2.08389 D24 -2.14393 -0.00098 0.00000 -0.01244 -0.01343 -2.15736 D25 2.11425 0.00081 0.00000 0.01193 0.01293 2.12718 D26 -2.06264 0.00074 0.00000 0.00994 0.01016 -2.05248 D27 -0.00958 -0.00009 0.00000 -0.00094 -0.00096 -0.01054 D28 -2.11836 -0.00004 0.00000 0.00103 0.00180 -2.11656 D29 -0.01207 -0.00011 0.00000 -0.00097 -0.00097 -0.01304 D30 2.04099 -0.00094 0.00000 -0.01185 -0.01210 2.02890 D31 1.40977 -0.00676 0.00000 -0.08537 -0.08531 1.32446 D32 -1.41024 -0.00593 0.00000 -0.06807 -0.06801 -1.47825 D33 -0.29581 -0.00354 0.00000 -0.06538 -0.06538 -0.36119 D34 -3.11582 -0.00272 0.00000 -0.04807 -0.04808 3.11928 D35 -3.10968 -0.00216 0.00000 -0.02970 -0.02966 -3.13935 D36 0.35349 -0.00134 0.00000 -0.01240 -0.01236 0.34113 D37 -1.39592 0.00802 0.00000 0.09124 0.09111 -1.30481 D38 0.32775 0.00461 0.00000 0.07151 0.07125 0.39900 D39 -2.94727 -0.00572 0.00000 -0.05145 -0.05083 -2.99810 D40 1.42603 0.00700 0.00000 0.07335 0.07317 1.49920 D41 -3.13348 0.00360 0.00000 0.05361 0.05331 -3.08017 D42 -0.12531 -0.00673 0.00000 -0.06935 -0.06878 -0.19409 Item Value Threshold Converged? Maximum Force 0.011797 0.000450 NO RMS Force 0.003799 0.000300 NO Maximum Displacement 0.176179 0.001800 NO RMS Displacement 0.059422 0.001200 NO Predicted change in Energy=-1.182818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.939314 -0.156540 4.094753 2 6 0 -6.490215 0.777981 3.255393 3 6 0 -7.294768 0.427187 2.197014 4 6 0 -5.622440 -0.356845 0.780156 5 6 0 -4.560765 -0.100399 1.613568 6 6 0 -4.258966 -0.876425 2.704448 7 1 0 -5.209600 0.102976 4.836318 8 1 0 -6.032399 1.752311 3.234073 9 1 0 -4.147872 0.894368 1.594948 10 1 0 -4.585485 -1.896482 2.771091 11 1 0 -3.504141 -0.567939 3.401441 12 1 0 -6.378195 -1.132674 4.180917 13 1 0 -7.716717 1.175490 1.555557 14 1 0 -7.782022 -0.530029 2.195071 15 1 0 -6.054217 -1.339820 0.748944 16 1 0 -5.819778 0.275788 -0.062729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371622 0.000000 3 C 2.404040 1.374965 0.000000 4 C 3.335729 2.857912 2.327847 0.000000 5 C 2.838983 2.681402 2.844913 1.373861 0.000000 6 C 2.296682 2.831796 3.342601 2.414938 1.372340 7 H 1.072264 2.143579 3.379196 4.102965 3.293700 8 H 2.095983 1.076739 2.103573 3.261643 2.867800 9 H 3.250030 2.873533 3.237853 2.098516 1.077213 10 H 2.571445 3.318930 3.615137 2.722055 2.136910 11 H 2.565151 3.278638 4.099973 3.376817 2.128741 12 H 1.073722 2.125970 2.684985 3.569069 3.310578 13 H 3.373571 2.133486 1.072131 2.708375 3.404599 14 H 2.672799 2.122248 1.074096 2.587619 3.301398 15 H 3.550746 3.310206 2.599652 1.074079 2.124651 16 H 4.181609 3.422224 2.702768 1.072204 2.129931 6 7 8 9 10 6 C 0.000000 7 H 2.531363 0.000000 8 H 3.214936 2.442230 0.000000 9 H 2.092616 3.501435 2.640878 0.000000 10 H 1.073114 2.941515 3.952417 3.060010 0.000000 11 H 1.072719 2.327571 3.435645 2.411670 1.825288 12 H 2.595525 1.822634 3.056015 3.971206 2.405165 13 H 4.181667 4.266065 2.446848 3.580116 4.551829 14 H 3.576503 3.740886 3.057741 3.949190 3.523754 15 H 2.694746 4.416069 3.967067 3.056382 2.560494 16 H 3.379497 4.939923 3.618595 2.434298 3.777932 11 12 13 14 15 11 H 0.000000 12 H 3.030956 0.000000 13 H 4.918600 3.743231 0.000000 14 H 4.444889 2.505493 1.822646 0.000000 15 H 3.759579 3.453449 3.121108 2.394234 0.000000 16 H 4.251415 4.506010 2.650791 3.097968 1.823174 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 -1.147596 1.198437 0.209953 2 6 0 -1.340442 0.009078 -0.445472 3 6 0 -1.166071 -1.205282 0.175375 4 6 0 1.161573 -1.208803 0.205948 5 6 0 1.340892 -0.006590 -0.434382 6 6 0 1.148865 1.205950 0.178962 7 1 0 -1.153967 2.139800 -0.303413 8 1 0 -1.312562 0.029066 -1.521665 9 1 0 1.327938 -0.014440 -1.511488 10 1 0 1.203435 1.306387 1.245971 11 1 0 1.171855 2.114968 -0.390145 12 1 0 -1.200579 1.241020 1.281521 13 1 0 -1.325222 -2.122496 -0.356467 14 1 0 -1.206705 -1.264229 1.247083 15 1 0 1.187297 -1.253846 1.278774 16 1 0 1.325183 -2.132971 -0.312479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4983664 3.5882442 2.3263723 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 227.0801054554 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.592776515 A.U. after 13 cycles Convg = 0.2205D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D+01 5.31D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D+00 2.85D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-02 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-05 2.48D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-07 1.49D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-09 9.10D-06. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-12 5.41D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.58D-14 3.13D-08. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 68.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.015309695 -0.004369775 -0.009717691 2 6 -0.005717916 -0.001370628 0.005261668 3 6 0.008758679 -0.002256419 -0.007060254 4 6 -0.008024492 0.005901092 0.007354045 5 6 0.005268509 -0.006001493 -0.003753108 6 6 -0.010977353 0.008331204 0.010913579 7 1 -0.007131845 0.003390679 0.004512638 8 1 -0.004936321 0.001512077 0.003068093 9 1 0.003329087 -0.002435700 -0.003824031 10 1 0.001565351 -0.000484429 -0.001880325 11 1 0.004582252 -0.003669137 -0.004635928 12 1 -0.000916336 0.000733767 0.001350159 13 1 0.000464543 -0.000297340 -0.000728307 14 1 -0.001873896 0.001224327 0.000590837 15 1 0.001099260 -0.000186552 -0.001588888 16 1 -0.000799215 -0.000021672 0.000137512 ------------------------------------------------------------------- Cartesian Forces: Max 0.015309695 RMS 0.005221001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007368019 RMS 0.002422497 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06239 0.00394 0.01126 0.01255 0.01626 Eigenvalues --- 0.01955 0.02727 0.02964 0.03542 0.03697 Eigenvalues --- 0.04149 0.04288 0.04371 0.05236 0.05511 Eigenvalues --- 0.06178 0.06258 0.06352 0.06384 0.06412 Eigenvalues --- 0.07626 0.07874 0.09199 0.12182 0.12313 Eigenvalues --- 0.14311 0.15585 0.21950 0.38497 0.38973 Eigenvalues --- 0.39157 0.39456 0.39694 0.39941 0.40084 Eigenvalues --- 0.40182 0.40216 0.40480 0.40674 0.48978 Eigenvalues --- 0.49853 0.604721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 D3 R5 R10 1 0.59100 -0.55011 0.13455 -0.13392 -0.13368 R1 R13 D39 D4 D36 1 0.13193 0.13179 -0.12639 0.12336 -0.11800 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03725 0.13193 -0.00114 -0.06239 2 R2 -0.58072 -0.55011 0.00058 0.00394 3 R3 0.00029 -0.00052 -0.00043 0.01126 4 R4 -0.00044 -0.00063 -0.01365 0.01255 5 R5 -0.05376 -0.13392 0.00032 0.01626 6 R6 -0.00248 0.00028 -0.00713 0.01955 7 R7 0.53365 0.59100 -0.00064 0.02727 8 R8 -0.00719 -0.00066 -0.00286 0.02964 9 R9 -0.00588 -0.00078 0.00190 0.03542 10 R10 -0.05267 -0.13368 -0.00892 0.03697 11 R11 -0.00588 -0.00055 0.00004 0.04149 12 R12 -0.00718 -0.00067 0.00068 0.04288 13 R13 0.03871 0.13179 -0.00024 0.04371 14 R14 -0.00240 0.00013 -0.00620 0.05236 15 R15 -0.00054 -0.00011 0.00410 0.05511 16 R16 0.00037 -0.00072 0.00080 0.06178 17 A1 0.13241 0.10607 0.00065 0.06258 18 A2 -0.00332 -0.02157 -0.00196 0.06352 19 A3 0.00622 -0.02530 0.00250 0.06384 20 A4 -0.15949 0.01895 -0.00134 0.06412 21 A5 -0.00190 0.06196 -0.00214 0.07626 22 A6 0.00219 0.00367 0.00259 0.07874 23 A7 -0.00768 0.00240 0.00999 0.09199 24 A8 -0.03633 -0.02315 -0.00021 0.12182 25 A9 0.00450 0.02287 0.00021 0.12313 26 A10 -0.07851 -0.09807 -0.00013 0.14311 27 A11 0.02622 0.02573 -0.00006 0.15585 28 A12 0.01975 0.03353 0.00075 0.21950 29 A13 -0.07460 0.00283 -0.00026 0.38497 30 A14 -0.00043 -0.08233 -0.00138 0.38973 31 A15 0.00989 0.00469 -0.00030 0.39157 32 A16 -0.08017 -0.10661 0.00002 0.39456 33 A17 0.00159 -0.07226 -0.00004 0.39694 34 A18 -0.07567 0.00101 -0.00085 0.39941 35 A19 0.01958 0.03210 -0.00012 0.40084 36 A20 0.02535 0.02694 0.00030 0.40182 37 A21 0.01009 0.00411 0.00007 0.40216 38 A22 -0.00928 0.00207 -0.00119 0.40480 39 A23 0.00543 0.02255 0.00056 0.40674 40 A24 -0.03425 -0.02261 -0.00014 0.48978 41 A25 0.13291 0.10520 0.00022 0.49853 42 A26 -0.00592 0.07265 0.00077 0.60472 43 A27 -0.15405 0.01032 0.000001000.00000 44 A28 0.00863 -0.02694 0.000001000.00000 45 A29 -0.00642 -0.02267 0.000001000.00000 46 A30 0.00262 0.00265 0.000001000.00000 47 D1 0.00950 0.04797 0.000001000.00000 48 D2 0.13834 0.03678 0.000001000.00000 49 D3 -0.09696 0.13455 0.000001000.00000 50 D4 0.03188 0.12336 0.000001000.00000 51 D5 -0.07081 -0.08434 0.000001000.00000 52 D6 0.05802 -0.09554 0.000001000.00000 53 D7 -0.00493 -0.00197 0.000001000.00000 54 D8 -0.03055 -0.00284 0.000001000.00000 55 D9 -0.02391 -0.01003 0.000001000.00000 56 D10 0.01312 0.00792 0.000001000.00000 57 D11 -0.01249 0.00705 0.000001000.00000 58 D12 -0.00586 -0.00014 0.000001000.00000 59 D13 0.02189 0.00126 0.000001000.00000 60 D14 -0.00373 0.00039 0.000001000.00000 61 D15 0.00291 -0.00680 0.000001000.00000 62 D16 0.10555 0.06216 0.000001000.00000 63 D17 0.23885 0.11526 0.000001000.00000 64 D18 0.06292 -0.08481 0.000001000.00000 65 D19 -0.03147 0.06475 0.000001000.00000 66 D20 0.10183 0.11785 0.000001000.00000 67 D21 -0.07410 -0.08222 0.000001000.00000 68 D22 -0.00037 0.00125 0.000001000.00000 69 D23 0.01044 0.00944 0.000001000.00000 70 D24 0.01209 0.00027 0.000001000.00000 71 D25 -0.01398 0.00210 0.000001000.00000 72 D26 -0.00317 0.01028 0.000001000.00000 73 D27 -0.00152 0.00112 0.000001000.00000 74 D28 -0.01193 -0.00821 0.000001000.00000 75 D29 -0.00112 -0.00003 0.000001000.00000 76 D30 0.00053 -0.00919 0.000001000.00000 77 D31 -0.10414 -0.05557 0.000001000.00000 78 D32 0.03233 -0.05830 0.000001000.00000 79 D33 -0.06211 0.08616 0.000001000.00000 80 D34 0.07436 0.08342 0.000001000.00000 81 D35 -0.23892 -0.11527 0.000001000.00000 82 D36 -0.10244 -0.11800 0.000001000.00000 83 D37 -0.00547 -0.05466 0.000001000.00000 84 D38 0.07363 0.09250 0.000001000.00000 85 D39 0.09652 -0.12639 0.000001000.00000 86 D40 -0.13431 -0.04384 0.000001000.00000 87 D41 -0.05521 0.10332 0.000001000.00000 88 D42 -0.03232 -0.11556 0.000001000.00000 RFO step: Lambda0=2.072934440D-05 Lambda=-1.28961828D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.05438218 RMS(Int)= 0.00285034 Iteration 2 RMS(Cart)= 0.00273740 RMS(Int)= 0.00121472 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00121471 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59199 0.00063 0.00000 0.00723 0.00712 2.59911 R2 4.34010 0.00091 0.00000 -0.13734 -0.13746 4.20264 R3 2.02628 -0.00091 0.00000 0.00084 0.00084 2.02712 R4 2.02904 -0.00018 0.00000 -0.00030 -0.00030 2.02874 R5 2.59831 0.00079 0.00000 0.00435 0.00413 2.60243 R6 2.03474 -0.00079 0.00000 -0.00068 -0.00068 2.03406 R7 4.39899 -0.00591 0.00000 -0.18343 -0.18332 4.21567 R8 2.02603 0.00005 0.00000 0.00115 0.00115 2.02718 R9 2.02975 -0.00024 0.00000 -0.00032 -0.00032 2.02943 R10 2.59622 0.00059 0.00000 0.00483 0.00510 2.60132 R11 2.02972 -0.00022 0.00000 -0.00021 -0.00021 2.02951 R12 2.02617 0.00003 0.00000 0.00104 0.00104 2.02722 R13 2.59335 0.00044 0.00000 0.00694 0.00700 2.60035 R14 2.03564 -0.00091 0.00000 -0.00109 -0.00109 2.03455 R15 2.02789 -0.00013 0.00000 0.00025 0.00025 2.02814 R16 2.02714 -0.00084 0.00000 0.00048 0.00048 2.02762 A1 1.70820 0.00179 0.00000 0.04786 0.04730 1.75550 A2 2.13134 -0.00140 0.00000 -0.01617 -0.02303 2.10831 A3 2.09941 -0.00025 0.00000 -0.00917 -0.01006 2.08936 A4 1.56741 0.00737 0.00000 0.11047 0.11126 1.67866 A5 1.63351 -0.00285 0.00000 -0.03559 -0.03498 1.59853 A6 2.02940 0.00020 0.00000 -0.00312 -0.00427 2.02513 A7 2.13204 0.00074 0.00000 -0.00567 -0.00584 2.12620 A8 2.04639 -0.00018 0.00000 0.00253 0.00261 2.04900 A9 2.05377 -0.00064 0.00000 -0.00097 -0.00104 2.05274 A10 1.70527 0.00304 0.00000 0.05272 0.05186 1.75714 A11 2.10919 -0.00029 0.00000 -0.00576 -0.00712 2.10208 A12 2.08772 -0.00009 0.00000 -0.00488 -0.00496 2.08276 A13 1.72506 0.00099 0.00000 0.02052 0.02056 1.74562 A14 1.59544 -0.00265 0.00000 -0.02000 -0.01949 1.57595 A15 2.02906 -0.00018 0.00000 -0.00933 -0.00956 2.01950 A16 1.69417 0.00314 0.00000 0.05684 0.05669 1.75086 A17 1.60793 -0.00274 0.00000 -0.02398 -0.02371 1.58422 A18 1.71887 0.00098 0.00000 0.02135 0.02105 1.73992 A19 2.09336 -0.00015 0.00000 -0.00740 -0.00745 2.08591 A20 2.10478 -0.00022 0.00000 -0.00321 -0.00483 2.09995 A21 2.02991 -0.00017 0.00000 -0.00937 -0.00953 2.02038 A22 2.14909 0.00060 0.00000 -0.01170 -0.01195 2.13714 A23 2.04664 -0.00068 0.00000 0.00106 0.00107 2.04771 A24 2.03940 -0.00009 0.00000 0.00474 0.00475 2.04416 A25 1.71434 0.00176 0.00000 0.04394 0.04341 1.75775 A26 1.60854 -0.00225 0.00000 -0.02234 -0.02162 1.58692 A27 1.60216 0.00637 0.00000 0.09347 0.09330 1.69547 A28 2.11761 -0.00048 0.00000 -0.01545 -0.01658 2.10103 A29 2.10437 -0.00086 0.00000 -0.00576 -0.01088 2.09349 A30 2.03433 -0.00010 0.00000 -0.00723 -0.00858 2.02574 D1 1.34136 -0.00532 0.00000 -0.09921 -0.09916 1.24220 D2 -1.45454 -0.00491 0.00000 -0.08563 -0.08538 -1.53992 D3 2.99501 0.00437 0.00000 0.06053 0.05918 3.05419 D4 0.19911 0.00479 0.00000 0.07411 0.07296 0.27207 D5 -0.38409 -0.00299 0.00000 -0.08438 -0.08406 -0.46814 D6 3.10320 -0.00258 0.00000 -0.07081 -0.07028 3.03292 D7 -0.03917 0.00014 0.00000 0.00764 0.00796 -0.03121 D8 -2.16999 0.00082 0.00000 0.02179 0.02368 -2.14631 D9 2.07694 0.00068 0.00000 0.02483 0.02804 2.10498 D10 -2.17595 0.00022 0.00000 0.00215 -0.00142 -2.17737 D11 1.97642 0.00090 0.00000 0.01630 0.01430 1.99072 D12 -0.05984 0.00075 0.00000 0.01933 0.01866 -0.04117 D13 2.07710 -0.00041 0.00000 -0.00131 -0.00281 2.07428 D14 -0.05372 0.00028 0.00000 0.01284 0.01291 -0.04081 D15 -2.08998 0.00013 0.00000 0.01588 0.01727 -2.07271 D16 -1.30928 0.00455 0.00000 0.09137 0.09130 -1.21798 D17 3.13863 0.00145 0.00000 0.03388 0.03418 -3.11038 D18 0.36723 0.00321 0.00000 0.09797 0.09779 0.46502 D19 1.48523 0.00422 0.00000 0.07839 0.07818 1.56341 D20 -0.35004 0.00112 0.00000 0.02089 0.02105 -0.32899 D21 -3.12145 0.00289 0.00000 0.08499 0.08466 -3.03678 D22 -0.01963 -0.00004 0.00000 0.00143 0.00155 -0.01809 D23 2.08389 -0.00028 0.00000 -0.00345 -0.00386 2.08003 D24 -2.15736 -0.00085 0.00000 -0.01495 -0.01582 -2.17318 D25 2.12718 0.00075 0.00000 0.01520 0.01611 2.14329 D26 -2.05248 0.00051 0.00000 0.01032 0.01071 -2.04177 D27 -0.01054 -0.00006 0.00000 -0.00118 -0.00126 -0.01180 D28 -2.11656 0.00018 0.00000 0.00415 0.00466 -2.11190 D29 -0.01304 -0.00007 0.00000 -0.00073 -0.00074 -0.01378 D30 2.02890 -0.00064 0.00000 -0.01223 -0.01271 2.01619 D31 1.32446 -0.00449 0.00000 -0.09170 -0.09170 1.23276 D32 -1.47825 -0.00387 0.00000 -0.07259 -0.07261 -1.55087 D33 -0.36119 -0.00312 0.00000 -0.09601 -0.09586 -0.45705 D34 3.11928 -0.00250 0.00000 -0.07690 -0.07677 3.04251 D35 -3.13935 -0.00137 0.00000 -0.03063 -0.03072 3.11312 D36 0.34113 -0.00075 0.00000 -0.01152 -0.01163 0.32950 D37 -1.30481 0.00513 0.00000 0.09351 0.09342 -1.21140 D38 0.39900 0.00345 0.00000 0.09119 0.09068 0.48968 D39 -2.99810 -0.00329 0.00000 -0.04263 -0.04198 -3.04008 D40 1.49920 0.00440 0.00000 0.07383 0.07371 1.57291 D41 -3.08017 0.00273 0.00000 0.07150 0.07097 -3.00920 D42 -0.19409 -0.00402 0.00000 -0.06231 -0.06168 -0.25577 Item Value Threshold Converged? Maximum Force 0.007368 0.000450 NO RMS Force 0.002422 0.000300 NO Maximum Displacement 0.189291 0.001800 NO RMS Displacement 0.054121 0.001200 NO Predicted change in Energy=-7.486163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.905155 -0.160627 4.073577 2 6 0 -6.513240 0.775640 3.270246 3 6 0 -7.257809 0.414344 2.169509 4 6 0 -5.652958 -0.333279 0.812251 5 6 0 -4.544260 -0.117419 1.599084 6 6 0 -4.281799 -0.862967 2.725483 7 1 0 -5.264085 0.140241 4.879311 8 1 0 -6.132567 1.781795 3.306683 9 1 0 -4.063887 0.843126 1.523329 10 1 0 -4.632961 -1.874324 2.800982 11 1 0 -3.457936 -0.601246 3.361111 12 1 0 -6.316378 -1.149886 4.142892 13 1 0 -7.698807 1.164137 1.541737 14 1 0 -7.732157 -0.548912 2.148323 15 1 0 -6.104908 -1.307283 0.790670 16 1 0 -5.837987 0.285610 -0.044223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375392 0.000000 3 C 2.405356 1.377149 0.000000 4 C 3.275616 2.830464 2.230838 0.000000 5 C 2.824361 2.732621 2.823385 1.376558 0.000000 6 C 2.223944 2.821547 3.285920 2.412696 1.376046 7 H 1.072707 2.133825 3.375366 4.112958 3.368148 8 H 2.100677 1.076377 2.104579 3.305413 3.007595 9 H 3.301750 3.009253 3.286721 2.101120 1.076635 10 H 2.484902 3.282981 3.539292 2.714823 2.130526 11 H 2.586626 3.352454 4.109790 3.374406 2.125776 12 H 1.073565 2.123185 2.688373 3.492870 3.267621 13 H 3.373781 2.131723 1.072737 2.638163 3.405414 14 H 2.682406 2.121062 1.073926 2.480858 3.263516 15 H 3.483131 3.263985 2.488851 1.073968 2.122482 16 H 4.142452 3.417864 2.633073 1.072756 2.129934 6 7 8 9 10 6 C 0.000000 7 H 2.571048 0.000000 8 H 3.279924 2.433540 0.000000 9 H 2.098431 3.632786 2.888060 0.000000 10 H 1.073247 2.962473 3.983938 3.056268 0.000000 11 H 1.072973 2.473238 3.582666 2.414711 1.820757 12 H 2.496174 1.820456 3.054142 3.988473 2.271437 13 H 4.145642 4.256246 2.439189 3.649114 4.496371 14 H 3.512366 3.744944 3.054943 3.972982 3.433322 15 H 2.695300 4.418064 3.984154 3.053983 2.555292 16 H 3.378198 4.959000 3.681564 2.432174 3.769959 11 12 13 14 15 11 H 0.000000 12 H 3.013781 0.000000 13 H 4.940818 3.745907 0.000000 14 H 4.443260 2.518711 1.817579 0.000000 15 H 3.756609 3.362571 3.035216 2.250842 0.000000 16 H 4.248229 4.452127 2.598024 3.015222 1.818131 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 -1.101682 1.207499 0.201086 2 6 0 -1.366134 0.015726 -0.432511 3 6 0 -1.126196 -1.197571 0.173195 4 6 0 1.104458 -1.213780 0.196790 5 6 0 1.366314 -0.014354 -0.425884 6 6 0 1.122103 1.198762 0.175957 7 1 0 -1.219325 2.141181 -0.313789 8 1 0 -1.440179 0.031338 -1.506225 9 1 0 1.447377 -0.022169 -1.499434 10 1 0 1.151842 1.290116 1.244895 11 1 0 1.252836 2.107868 -0.378754 12 1 0 -1.119149 1.255337 1.273443 13 1 0 -1.313903 -2.113841 -0.352144 14 1 0 -1.143546 -1.263096 1.244980 15 1 0 1.107161 -1.264666 1.269548 16 1 0 1.283717 -2.139760 -0.314320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5188074 3.6710589 2.3560441 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 227.9967289067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.600130212 A.U. after 13 cycles Convg = 0.9035D-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 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D+01 4.66D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D+00 2.53D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-02 2.44D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.15D-05 2.41D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-07 1.38D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-09 9.64D-06. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-12 5.50D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.46D-14 3.36D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-16 2.14D-09. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 64.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.008843248 -0.000803118 -0.005287082 2 6 -0.003318189 -0.001448882 0.002508862 3 6 0.005611883 -0.001557289 -0.004817365 4 6 -0.005144304 0.003751358 0.004616991 5 6 0.002253951 -0.003676363 -0.001906118 6 6 -0.005629302 0.005778183 0.005866613 7 1 -0.003005927 0.000544021 0.001932843 8 1 -0.002975675 0.000738968 0.001932888 9 1 0.001975357 -0.001529752 -0.002220820 10 1 0.001367166 -0.000505414 -0.001252967 11 1 0.001738848 -0.002362806 -0.001576373 12 1 -0.000863566 0.000558037 0.001506369 13 1 0.000098265 -0.000121106 -0.000369885 14 1 -0.001899124 0.001107291 0.000853553 15 1 0.001322758 -0.000389353 -0.001707474 16 1 -0.000375389 -0.000083774 -0.000080036 ------------------------------------------------------------------- Cartesian Forces: Max 0.008843248 RMS 0.003003785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003134470 RMS 0.001171600 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07029 0.00351 0.01040 0.01483 0.01613 Eigenvalues --- 0.01810 0.02894 0.03086 0.03758 0.03814 Eigenvalues --- 0.04536 0.04600 0.04967 0.05734 0.06281 Eigenvalues --- 0.06326 0.06347 0.06450 0.06497 0.06804 Eigenvalues --- 0.08019 0.08312 0.09118 0.12549 0.12753 Eigenvalues --- 0.14257 0.15828 0.22021 0.38613 0.39009 Eigenvalues --- 0.39023 0.39355 0.39593 0.39851 0.40036 Eigenvalues --- 0.40079 0.40137 0.40377 0.40539 0.48904 Eigenvalues --- 0.49222 0.594661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R5 R10 R13 1 0.57012 -0.55579 -0.14174 -0.14155 0.14068 R1 D3 D41 D39 D4 1 0.14065 0.11564 0.11310 -0.10984 0.10921 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03652 0.14065 -0.00073 -0.07029 2 R2 -0.59631 -0.55579 0.00036 0.00351 3 R3 0.00029 0.00081 -0.00042 0.01040 4 R4 -0.00054 0.00126 -0.00703 0.01483 5 R5 -0.05218 -0.14174 0.00027 0.01613 6 R6 -0.00261 0.00012 -0.00449 0.01810 7 R7 0.51945 0.57012 -0.00026 0.02894 8 R8 -0.00719 -0.00108 0.00246 0.03086 9 R9 -0.00600 -0.00203 0.00437 0.03758 10 R10 -0.05103 -0.14155 -0.00054 0.03814 11 R11 -0.00600 -0.00187 0.00010 0.04536 12 R12 -0.00719 -0.00114 0.00032 0.04600 13 R13 0.03796 0.14068 0.00003 0.04967 14 R14 -0.00256 0.00000 -0.00170 0.05734 15 R15 -0.00060 0.00158 0.00046 0.06281 16 R16 0.00034 0.00059 0.00032 0.06326 17 A1 0.13755 0.10129 0.00037 0.06347 18 A2 -0.01375 -0.03186 0.00027 0.06450 19 A3 0.00984 -0.03562 -0.00084 0.06497 20 A4 -0.14380 0.00907 -0.00200 0.06804 21 A5 -0.00594 0.08323 0.00026 0.08019 22 A6 0.00665 -0.00388 -0.00217 0.08312 23 A7 -0.00632 0.00166 0.00309 0.09118 24 A8 -0.03801 -0.02130 -0.00004 0.12549 25 A9 0.00257 0.02042 0.00009 0.12753 26 A10 -0.07388 -0.09707 -0.00005 0.14257 27 A11 0.03130 0.03234 -0.00004 0.15828 28 A12 0.02233 0.03967 0.00026 0.22021 29 A13 -0.07283 0.00116 -0.00005 0.38613 30 A14 -0.00410 -0.09422 -0.00054 0.39009 31 A15 0.01049 0.00764 -0.00007 0.39023 32 A16 -0.07530 -0.10074 0.00000 0.39355 33 A17 -0.00249 -0.08856 -0.00003 0.39593 34 A18 -0.07366 -0.00068 -0.00029 0.39851 35 A19 0.02193 0.03847 0.00006 0.40036 36 A20 0.03109 0.03314 0.00004 0.40079 37 A21 0.01056 0.00721 0.00005 0.40137 38 A22 -0.00788 0.00037 -0.00034 0.40377 39 A23 0.00331 0.02076 -0.00023 0.40539 40 A24 -0.03666 -0.02045 -0.00018 0.48904 41 A25 0.13697 0.10071 0.00015 0.49222 42 A26 -0.00782 0.08845 0.00124 0.59466 43 A27 -0.14075 0.00436 0.000001000.00000 44 A28 0.01056 -0.03721 0.000001000.00000 45 A29 -0.01483 -0.03119 0.000001000.00000 46 A30 0.00665 -0.00457 0.000001000.00000 47 D1 -0.00266 0.04861 0.000001000.00000 48 D2 0.12801 0.04218 0.000001000.00000 49 D3 -0.09093 0.11564 0.000001000.00000 50 D4 0.03973 0.10921 0.000001000.00000 51 D5 -0.08116 -0.10125 0.000001000.00000 52 D6 0.04951 -0.10768 0.000001000.00000 53 D7 -0.00429 -0.00151 0.000001000.00000 54 D8 -0.03158 0.00284 0.000001000.00000 55 D9 -0.02585 -0.00597 0.000001000.00000 56 D10 0.01782 0.00387 0.000001000.00000 57 D11 -0.00948 0.00821 0.000001000.00000 58 D12 -0.00374 -0.00060 0.000001000.00000 59 D13 0.02409 -0.00419 0.000001000.00000 60 D14 -0.00321 0.00016 0.000001000.00000 61 D15 0.00253 -0.00865 0.000001000.00000 62 D16 0.11526 0.05592 0.000001000.00000 63 D17 0.24254 0.10796 0.000001000.00000 64 D18 0.07274 -0.10167 0.000001000.00000 65 D19 -0.02363 0.05419 0.000001000.00000 66 D20 0.10365 0.10623 0.000001000.00000 67 D21 -0.06614 -0.10340 0.000001000.00000 68 D22 -0.00048 0.00094 0.000001000.00000 69 D23 0.01227 0.00873 0.000001000.00000 70 D24 0.01522 -0.00145 0.000001000.00000 71 D25 -0.01711 0.00311 0.000001000.00000 72 D26 -0.00436 0.01090 0.000001000.00000 73 D27 -0.00141 0.00072 0.000001000.00000 74 D28 -0.01397 -0.00778 0.000001000.00000 75 D29 -0.00122 0.00001 0.000001000.00000 76 D30 0.00173 -0.01016 0.000001000.00000 77 D31 -0.11364 -0.05309 0.000001000.00000 78 D32 0.02504 -0.05135 0.000001000.00000 79 D33 -0.07164 0.10104 0.000001000.00000 80 D34 0.06704 0.10278 0.000001000.00000 81 D35 -0.24226 -0.10910 0.000001000.00000 82 D36 -0.10358 -0.10736 0.000001000.00000 83 D37 0.00581 -0.05039 0.000001000.00000 84 D38 0.08371 0.10692 0.000001000.00000 85 D39 0.09216 -0.10984 0.000001000.00000 86 D40 -0.12494 -0.04421 0.000001000.00000 87 D41 -0.04704 0.11310 0.000001000.00000 88 D42 -0.03859 -0.10367 0.000001000.00000 RFO step: Lambda0=7.507118565D-06 Lambda=-4.41098626D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03998377 RMS(Int)= 0.00177572 Iteration 2 RMS(Cart)= 0.00190664 RMS(Int)= 0.00082965 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00082964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59911 0.00071 0.00000 0.00854 0.00845 2.60756 R2 4.20264 -0.00030 0.00000 -0.13232 -0.13231 4.07034 R3 2.02712 -0.00019 0.00000 0.00161 0.00161 2.02874 R4 2.02874 -0.00009 0.00000 0.00080 0.00080 2.02955 R5 2.60243 0.00099 0.00000 0.00629 0.00611 2.60854 R6 2.03406 -0.00030 0.00000 -0.00015 -0.00015 2.03391 R7 4.21567 -0.00289 0.00000 -0.14922 -0.14923 4.06644 R8 2.02718 0.00009 0.00000 0.00169 0.00169 2.02887 R9 2.02943 -0.00017 0.00000 0.00023 0.00023 2.02965 R10 2.60132 0.00076 0.00000 0.00671 0.00688 2.60820 R11 2.02951 -0.00017 0.00000 0.00023 0.00023 2.02974 R12 2.02722 0.00008 0.00000 0.00161 0.00161 2.02882 R13 2.60035 0.00054 0.00000 0.00801 0.00810 2.60845 R14 2.03455 -0.00033 0.00000 -0.00051 -0.00051 2.03404 R15 2.02814 -0.00006 0.00000 0.00122 0.00122 2.02936 R16 2.02762 -0.00018 0.00000 0.00129 0.00129 2.02891 A1 1.75550 0.00077 0.00000 0.04117 0.04047 1.79597 A2 2.10831 -0.00049 0.00000 -0.01303 -0.01723 2.09108 A3 2.08936 -0.00040 0.00000 -0.01274 -0.01382 2.07554 A4 1.67866 0.00313 0.00000 0.07649 0.07677 1.75543 A5 1.59853 -0.00075 0.00000 -0.00717 -0.00661 1.59192 A6 2.02513 -0.00028 0.00000 -0.01555 -0.01725 2.00788 A7 2.12620 0.00043 0.00000 -0.00332 -0.00359 2.12261 A8 2.04900 -0.00015 0.00000 0.00120 0.00130 2.05030 A9 2.05274 -0.00033 0.00000 -0.00183 -0.00179 2.05095 A10 1.75714 0.00124 0.00000 0.04162 0.04087 1.79801 A11 2.10208 -0.00015 0.00000 -0.00973 -0.01080 2.09128 A12 2.08276 -0.00020 0.00000 -0.00671 -0.00762 2.07514 A13 1.74562 0.00053 0.00000 0.01667 0.01702 1.76264 A14 1.57595 -0.00044 0.00000 0.01095 0.01129 1.58724 A15 2.01950 -0.00024 0.00000 -0.01322 -0.01391 2.00559 A16 1.75086 0.00137 0.00000 0.04604 0.04577 1.79663 A17 1.58422 -0.00054 0.00000 0.00590 0.00616 1.59038 A18 1.73992 0.00054 0.00000 0.01933 0.01936 1.75928 A19 2.08591 -0.00024 0.00000 -0.00972 -0.01064 2.07527 A20 2.09995 -0.00013 0.00000 -0.00698 -0.00837 2.09158 A21 2.02038 -0.00024 0.00000 -0.01367 -0.01432 2.00606 A22 2.13714 0.00030 0.00000 -0.01122 -0.01143 2.12571 A23 2.04771 -0.00030 0.00000 0.00149 0.00154 2.04925 A24 2.04416 -0.00008 0.00000 0.00447 0.00447 2.04863 A25 1.75775 0.00087 0.00000 0.03989 0.03942 1.79717 A26 1.58692 -0.00054 0.00000 0.00127 0.00196 1.58887 A27 1.69547 0.00265 0.00000 0.06423 0.06389 1.75936 A28 2.10103 -0.00052 0.00000 -0.02010 -0.02137 2.07966 A29 2.09349 -0.00026 0.00000 -0.00337 -0.00682 2.08668 A30 2.02574 -0.00035 0.00000 -0.01680 -0.01847 2.00727 D1 1.24220 -0.00248 0.00000 -0.08791 -0.08801 1.15419 D2 -1.53992 -0.00226 0.00000 -0.07523 -0.07514 -1.61506 D3 3.05419 0.00166 0.00000 0.02759 0.02655 3.08074 D4 0.27207 0.00188 0.00000 0.04027 0.03942 0.31149 D5 -0.46814 -0.00195 0.00000 -0.10081 -0.10035 -0.56850 D6 3.03292 -0.00173 0.00000 -0.08813 -0.08749 2.94544 D7 -0.03121 0.00016 0.00000 0.01419 0.01432 -0.01690 D8 -2.14631 0.00071 0.00000 0.02921 0.03018 -2.11613 D9 2.10498 0.00093 0.00000 0.04085 0.04246 2.14745 D10 -2.17737 -0.00043 0.00000 -0.00487 -0.00664 -2.18400 D11 1.99072 0.00011 0.00000 0.01015 0.00923 1.99995 D12 -0.04117 0.00033 0.00000 0.02179 0.02151 -0.01966 D13 2.07428 -0.00032 0.00000 0.00531 0.00444 2.07872 D14 -0.04081 0.00023 0.00000 0.02033 0.02030 -0.02051 D15 -2.07271 0.00045 0.00000 0.03197 0.03258 -2.04012 D16 -1.21798 0.00213 0.00000 0.07726 0.07736 -1.14061 D17 -3.11038 0.00070 0.00000 0.03228 0.03274 -3.07764 D18 0.46502 0.00230 0.00000 0.11285 0.11259 0.57761 D19 1.56341 0.00194 0.00000 0.06514 0.06509 1.62851 D20 -0.32899 0.00051 0.00000 0.02016 0.02047 -0.30852 D21 -3.03678 0.00211 0.00000 0.10073 0.10032 -2.93646 D22 -0.01809 0.00000 0.00000 0.00559 0.00572 -0.01237 D23 2.08003 -0.00019 0.00000 0.00252 0.00261 2.08264 D24 -2.17318 -0.00049 0.00000 -0.00832 -0.00867 -2.18185 D25 2.14329 0.00045 0.00000 0.01502 0.01540 2.15870 D26 -2.04177 0.00025 0.00000 0.01196 0.01230 -2.02948 D27 -0.01180 -0.00004 0.00000 0.00111 0.00102 -0.01078 D28 -2.11190 0.00016 0.00000 0.00527 0.00531 -2.10659 D29 -0.01378 -0.00003 0.00000 0.00221 0.00220 -0.01158 D30 2.01619 -0.00033 0.00000 -0.00864 -0.00908 2.00711 D31 1.23276 -0.00214 0.00000 -0.08207 -0.08218 1.15058 D32 -1.55087 -0.00185 0.00000 -0.06636 -0.06646 -1.61732 D33 -0.45705 -0.00226 0.00000 -0.11382 -0.11353 -0.57058 D34 3.04251 -0.00197 0.00000 -0.09811 -0.09781 2.94470 D35 3.11312 -0.00061 0.00000 -0.03021 -0.03051 3.08261 D36 0.32950 -0.00032 0.00000 -0.01450 -0.01479 0.31471 D37 -1.21140 0.00231 0.00000 0.07504 0.07513 -1.13627 D38 0.48968 0.00206 0.00000 0.09575 0.09514 0.58482 D39 -3.04008 -0.00135 0.00000 -0.02697 -0.02642 -3.06650 D40 1.57291 0.00197 0.00000 0.05880 0.05885 1.63176 D41 -3.00920 0.00172 0.00000 0.07951 0.07886 -2.93033 D42 -0.25577 -0.00169 0.00000 -0.04321 -0.04270 -0.29847 Item Value Threshold Converged? Maximum Force 0.003134 0.000450 NO RMS Force 0.001172 0.000300 NO Maximum Displacement 0.170283 0.001800 NO RMS Displacement 0.039792 0.001200 NO Predicted change in Energy=-2.632560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.869527 -0.159124 4.056038 2 6 0 -6.533222 0.769757 3.280982 3 6 0 -7.228304 0.401586 2.146625 4 6 0 -5.676490 -0.310861 0.837111 5 6 0 -4.532320 -0.132581 1.588138 6 6 0 -4.304028 -0.847568 2.746584 7 1 0 -5.291580 0.165608 4.900467 8 1 0 -6.222677 1.797072 3.362255 9 1 0 -3.997630 0.793367 1.464477 10 1 0 -4.662298 -1.857463 2.817279 11 1 0 -3.435747 -0.631414 3.339964 12 1 0 -6.271388 -1.151969 4.134906 13 1 0 -7.684893 1.154478 1.532328 14 1 0 -7.712755 -0.556704 2.122916 15 1 0 -6.126339 -1.285496 0.799720 16 1 0 -5.847696 0.300261 -0.028826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379863 0.000000 3 C 2.409674 1.380382 0.000000 4 C 3.228278 2.806106 2.151868 0.000000 5 C 2.807020 2.771921 2.804563 1.380199 0.000000 6 C 2.153930 2.805465 3.236005 2.412010 1.380334 7 H 1.073561 2.128239 3.374941 4.109262 3.411292 8 H 2.105410 1.076299 2.106281 3.334374 3.119032 9 H 3.335780 3.119211 3.325068 2.105108 1.076366 10 H 2.424104 3.258476 3.483886 2.709543 2.122004 11 H 2.580524 3.400164 4.107875 3.374604 2.126076 12 H 1.073990 2.119145 2.698608 3.454970 3.248006 13 H 3.374939 2.128884 1.073629 2.581517 3.405636 14 H 2.700467 2.119414 1.074046 2.420766 3.252851 15 H 3.455181 3.247504 2.423784 1.074093 2.119366 16 H 4.110672 3.412507 2.578553 1.073606 2.128882 6 7 8 9 10 6 C 0.000000 7 H 2.577013 0.000000 8 H 3.324814 2.427903 0.000000 9 H 2.104839 3.724837 3.091896 0.000000 10 H 1.073891 2.971276 4.010911 3.049386 0.000000 11 H 1.073654 2.552358 3.696623 2.421397 1.811304 12 H 2.427057 1.811661 3.048968 4.010674 2.196141 13 H 4.112524 4.248549 2.428916 3.705525 4.456340 14 H 3.477497 3.754812 3.049025 4.007292 3.388126 15 H 2.702384 4.429294 4.009749 3.048766 2.557559 16 H 3.376881 4.962391 3.725652 2.428137 3.763144 11 12 13 14 15 11 H 0.000000 12 H 2.990614 0.000000 13 H 4.950979 3.753812 0.000000 14 H 4.447424 2.545581 1.810446 0.000000 15 H 3.757652 3.341008 2.986516 2.190594 0.000000 16 H 4.246676 4.430029 2.557769 2.973689 1.810734 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 -1.066464 1.211570 0.187148 2 6 0 -1.385547 0.013260 -0.418048 3 6 0 -1.086700 -1.197976 0.172757 4 6 0 1.065074 -1.212956 0.186171 5 6 0 1.386246 -0.013190 -0.415792 6 6 0 1.087384 1.198916 0.173108 7 1 0 -1.261461 2.135758 -0.323132 8 1 0 -1.544498 0.021417 -1.482514 9 1 0 1.547117 -0.020130 -1.480046 10 1 0 1.114258 1.281291 1.243498 11 1 0 1.290535 2.109930 -0.357473 12 1 0 -1.081807 1.272217 1.259315 13 1 0 -1.294528 -2.112579 -0.349726 14 1 0 -1.111560 -1.273144 1.243881 15 1 0 1.078984 -1.275982 1.258323 16 1 0 1.263001 -2.136526 -0.324193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363982 3.7468709 2.3788124 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 228.7803109652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602710812 A.U. after 12 cycles Convg = 0.8081D-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 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D+01 4.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D+00 2.50D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-02 2.41D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-05 2.40D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-07 1.40D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-09 9.83D-06. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-12 5.75D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-14 3.85D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-16 2.06D-09. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.001348532 0.000170880 -0.000693457 2 6 -0.000469868 -0.000189231 0.000414920 3 6 0.001009085 -0.000474354 -0.001288090 4 6 -0.001219593 0.000624836 0.000751062 5 6 0.000364679 -0.000438563 -0.000107215 6 6 -0.000681381 0.001084170 0.000775930 7 1 -0.000037690 -0.000179456 0.000201637 8 1 -0.000698359 0.000158002 0.000515189 9 1 0.000480509 -0.000353357 -0.000507883 10 1 0.000409808 -0.000206320 -0.000281322 11 1 0.000137138 -0.000488099 0.000126032 12 1 -0.000288717 0.000133963 0.000658364 13 1 -0.000034658 0.000006764 -0.000084739 14 1 -0.000676334 0.000322240 0.000266218 15 1 0.000413382 -0.000180815 -0.000680116 16 1 -0.000056532 0.000009341 -0.000066530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348532 RMS 0.000550722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000754426 RMS 0.000236207 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07686 0.00304 0.00941 0.01577 0.01637 Eigenvalues --- 0.01719 0.03048 0.03122 0.03765 0.03966 Eigenvalues --- 0.04885 0.04924 0.05432 0.05878 0.06413 Eigenvalues --- 0.06455 0.06566 0.06605 0.06900 0.07437 Eigenvalues --- 0.08510 0.08618 0.09984 0.13001 0.13123 Eigenvalues --- 0.14233 0.16213 0.22133 0.38631 0.38737 Eigenvalues --- 0.38988 0.39165 0.39360 0.39686 0.39841 Eigenvalues --- 0.39880 0.39965 0.40246 0.40344 0.48302 Eigenvalues --- 0.48696 0.582001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R5 R10 R13 1 0.55676 -0.55586 -0.14851 -0.14845 0.14832 R1 D41 D21 D34 D6 1 0.14817 0.11757 -0.11645 0.11516 -0.11489 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03642 0.14817 -0.00027 -0.07686 2 R2 -0.60694 -0.55586 0.00021 0.00304 3 R3 0.00053 0.00155 0.00017 0.00941 4 R4 -0.00038 0.00327 0.00000 0.01577 5 R5 -0.05000 -0.14851 -0.00125 0.01637 6 R6 -0.00254 0.00005 -0.00095 0.01719 7 R7 0.50802 0.55676 0.00007 0.03048 8 R8 -0.00695 -0.00153 0.00037 0.03122 9 R9 -0.00589 -0.00342 0.00031 0.03765 10 R10 -0.04900 -0.14845 -0.00002 0.03966 11 R11 -0.00588 -0.00337 -0.00003 0.04885 12 R12 -0.00695 -0.00159 -0.00002 0.04924 13 R13 0.03742 0.14832 -0.00001 0.05432 14 R14 -0.00253 -0.00004 -0.00009 0.05878 15 R15 -0.00040 0.00337 0.00011 0.06413 16 R16 0.00054 0.00144 0.00030 0.06455 17 A1 0.13936 0.09675 -0.00001 0.06566 18 A2 -0.02174 -0.03922 0.00000 0.06605 19 A3 0.00980 -0.04586 0.00008 0.06900 20 A4 -0.13325 0.00199 -0.00011 0.07437 21 A5 -0.00491 0.09871 0.00008 0.08510 22 A6 0.00973 -0.01114 0.00018 0.08618 23 A7 -0.00576 0.00061 0.00077 0.09984 24 A8 -0.03928 -0.01892 -0.00004 0.13001 25 A9 0.00113 0.01832 0.00003 0.13123 26 A10 -0.07225 -0.09600 0.00001 0.14233 27 A11 0.03550 0.03888 0.00005 0.16213 28 A12 0.02595 0.04697 0.00013 0.22133 29 A13 -0.07171 -0.00045 0.00001 0.38631 30 A14 -0.00235 -0.10132 0.00019 0.38737 31 A15 0.01200 0.01153 -0.00008 0.38988 32 A16 -0.07298 -0.09633 0.00000 0.39165 33 A17 -0.00165 -0.09952 -0.00002 0.39360 34 A18 -0.07202 -0.00174 0.00002 0.39686 35 A19 0.02549 0.04618 0.00000 0.39841 36 A20 0.03583 0.03939 0.00002 0.39880 37 A21 0.01199 0.01136 0.00011 0.39965 38 A22 -0.00704 -0.00062 0.00004 0.40246 39 A23 0.00169 0.01883 -0.00004 0.40344 40 A24 -0.03866 -0.01825 -0.00013 0.48302 41 A25 0.13880 0.09628 -0.00002 0.48696 42 A26 -0.00525 0.10043 0.00109 0.58200 43 A27 -0.13244 0.00066 0.000001000.00000 44 A28 0.00952 -0.04685 0.000001000.00000 45 A29 -0.02144 -0.03849 0.000001000.00000 46 A30 0.00959 -0.01133 0.000001000.00000 47 D1 -0.01098 0.04883 0.000001000.00000 48 D2 0.12145 0.04509 0.000001000.00000 49 D3 -0.08910 0.10074 0.000001000.00000 50 D4 0.04332 0.09700 0.000001000.00000 51 D5 -0.09103 -0.11115 0.000001000.00000 52 D6 0.04139 -0.11489 0.000001000.00000 53 D7 -0.00237 -0.00086 0.000001000.00000 54 D8 -0.03236 0.00496 0.000001000.00000 55 D9 -0.02620 -0.00565 0.000001000.00000 56 D10 0.02209 0.00438 0.000001000.00000 57 D11 -0.00791 0.01019 0.000001000.00000 58 D12 -0.00175 -0.00042 0.000001000.00000 59 D13 0.02833 -0.00592 0.000001000.00000 60 D14 -0.00166 -0.00011 0.000001000.00000 61 D15 0.00450 -0.01072 0.000001000.00000 62 D16 0.11982 0.04948 0.000001000.00000 63 D17 0.24318 0.09931 0.000001000.00000 64 D18 0.08242 -0.11262 0.000001000.00000 65 D19 -0.02087 0.04566 0.000001000.00000 66 D20 0.10249 0.09548 0.000001000.00000 67 D21 -0.05826 -0.11645 0.000001000.00000 68 D22 -0.00040 0.00071 0.000001000.00000 69 D23 0.01426 0.00612 0.000001000.00000 70 D24 0.01800 -0.00443 0.000001000.00000 71 D25 -0.01944 0.00548 0.000001000.00000 72 D26 -0.00478 0.01089 0.000001000.00000 73 D27 -0.00104 0.00033 0.000001000.00000 74 D28 -0.01566 -0.00538 0.000001000.00000 75 D29 -0.00100 0.00003 0.000001000.00000 76 D30 0.00274 -0.01053 0.000001000.00000 77 D31 -0.11871 -0.04913 0.000001000.00000 78 D32 0.02196 -0.04534 0.000001000.00000 79 D33 -0.08152 0.11137 0.000001000.00000 80 D34 0.05915 0.11516 0.000001000.00000 81 D35 -0.24269 -0.10052 0.000001000.00000 82 D36 -0.10202 -0.09673 0.000001000.00000 83 D37 0.01246 -0.04832 0.000001000.00000 84 D38 0.09239 0.11383 0.000001000.00000 85 D39 0.09015 -0.09813 0.000001000.00000 86 D40 -0.11997 -0.04458 0.000001000.00000 87 D41 -0.04003 0.11757 0.000001000.00000 88 D42 -0.04228 -0.09438 0.000001000.00000 RFO step: Lambda0=9.350155125D-07 Lambda=-1.80904039D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01122032 RMS(Int)= 0.00008553 Iteration 2 RMS(Cart)= 0.00009811 RMS(Int)= 0.00002975 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60756 0.00047 0.00000 0.00289 0.00289 2.61045 R2 4.07034 0.00007 0.00000 -0.02617 -0.02617 4.04417 R3 2.02874 0.00008 0.00000 0.00068 0.00068 2.02942 R4 2.02955 0.00003 0.00000 0.00048 0.00048 2.03003 R5 2.60854 0.00075 0.00000 0.00198 0.00197 2.61052 R6 2.03391 -0.00001 0.00000 0.00013 0.00013 2.03404 R7 4.06644 -0.00020 0.00000 -0.02233 -0.02233 4.04412 R8 2.02887 0.00007 0.00000 0.00057 0.00057 2.02943 R9 2.02965 0.00001 0.00000 0.00037 0.00037 2.03003 R10 2.60820 0.00061 0.00000 0.00227 0.00228 2.61048 R11 2.02974 0.00001 0.00000 0.00029 0.00029 2.03003 R12 2.02882 0.00007 0.00000 0.00060 0.00060 2.02942 R13 2.60845 0.00036 0.00000 0.00208 0.00209 2.61054 R14 2.03404 -0.00001 0.00000 0.00001 0.00001 2.03405 R15 2.02936 0.00004 0.00000 0.00066 0.00066 2.03002 R16 2.02891 0.00008 0.00000 0.00052 0.00052 2.02943 A1 1.79597 0.00002 0.00000 0.00836 0.00829 1.80426 A2 2.09108 0.00014 0.00000 -0.00272 -0.00281 2.08827 A3 2.07554 -0.00013 0.00000 -0.00124 -0.00130 2.07424 A4 1.75543 0.00020 0.00000 0.00842 0.00846 1.76389 A5 1.59192 0.00017 0.00000 0.00328 0.00331 1.59523 A6 2.00788 -0.00021 0.00000 -0.00607 -0.00614 2.00174 A7 2.12261 0.00021 0.00000 0.00110 0.00105 2.12366 A8 2.05030 -0.00009 0.00000 -0.00038 -0.00036 2.04994 A9 2.05095 -0.00012 0.00000 -0.00101 -0.00099 2.04996 A10 1.79801 0.00009 0.00000 0.00643 0.00637 1.80438 A11 2.09128 -0.00005 0.00000 -0.00314 -0.00315 2.08812 A12 2.07514 -0.00004 0.00000 -0.00073 -0.00080 2.07435 A13 1.76264 0.00009 0.00000 0.00148 0.00152 1.76416 A14 1.58724 0.00024 0.00000 0.00775 0.00776 1.59499 A15 2.00559 -0.00012 0.00000 -0.00386 -0.00390 2.00169 A16 1.79663 0.00010 0.00000 0.00768 0.00764 1.80428 A17 1.59038 0.00023 0.00000 0.00486 0.00486 1.59524 A18 1.75928 0.00011 0.00000 0.00457 0.00460 1.76389 A19 2.07527 -0.00006 0.00000 -0.00092 -0.00098 2.07429 A20 2.09158 -0.00004 0.00000 -0.00331 -0.00336 2.08822 A21 2.00606 -0.00013 0.00000 -0.00429 -0.00433 2.00173 A22 2.12571 0.00018 0.00000 -0.00189 -0.00190 2.12381 A23 2.04925 -0.00009 0.00000 0.00060 0.00061 2.04986 A24 2.04863 -0.00008 0.00000 0.00123 0.00123 2.04986 A25 1.79717 0.00011 0.00000 0.00726 0.00721 1.80438 A26 1.58887 0.00013 0.00000 0.00610 0.00613 1.59501 A27 1.75936 0.00015 0.00000 0.00483 0.00483 1.76419 A28 2.07966 -0.00014 0.00000 -0.00513 -0.00519 2.07447 A29 2.08668 0.00012 0.00000 0.00139 0.00133 2.08800 A30 2.00727 -0.00018 0.00000 -0.00553 -0.00559 2.00168 D1 1.15419 -0.00033 0.00000 -0.02306 -0.02308 1.13111 D2 -1.61506 -0.00031 0.00000 -0.02197 -0.02196 -1.63703 D3 3.08074 -0.00002 0.00000 -0.00804 -0.00808 3.07266 D4 0.31149 0.00001 0.00000 -0.00694 -0.00697 0.30452 D5 -0.56850 -0.00050 0.00000 -0.03153 -0.03151 -0.60001 D6 2.94544 -0.00048 0.00000 -0.03043 -0.03040 2.91503 D7 -0.01690 0.00007 0.00000 0.01546 0.01547 -0.00142 D8 -2.11613 0.00017 0.00000 0.01797 0.01797 -2.09816 D9 2.14745 0.00031 0.00000 0.02174 0.02176 2.16921 D10 -2.18400 -0.00016 0.00000 0.01185 0.01183 -2.17217 D11 1.99995 -0.00007 0.00000 0.01436 0.01433 2.01428 D12 -0.01966 0.00007 0.00000 0.01814 0.01812 -0.00154 D13 2.07872 -0.00001 0.00000 0.01639 0.01640 2.09512 D14 -0.02051 0.00008 0.00000 0.01890 0.01890 -0.00161 D15 -2.04012 0.00022 0.00000 0.02268 0.02269 -2.01743 D16 -1.14061 0.00025 0.00000 0.01071 0.01073 -1.12988 D17 -3.07764 0.00010 0.00000 0.00582 0.00585 -3.07179 D18 0.57761 0.00058 0.00000 0.02347 0.02347 0.60108 D19 1.62851 0.00023 0.00000 0.00974 0.00975 1.63826 D20 -0.30852 0.00008 0.00000 0.00485 0.00487 -0.30365 D21 -2.93646 0.00056 0.00000 0.02251 0.02248 -2.91397 D22 -0.01237 0.00002 0.00000 0.01118 0.01119 -0.00118 D23 2.08264 0.00004 0.00000 0.01276 0.01278 2.09542 D24 -2.18185 -0.00002 0.00000 0.00996 0.00996 -2.17189 D25 2.15870 0.00004 0.00000 0.01088 0.01088 2.16957 D26 -2.02948 0.00006 0.00000 0.01246 0.01247 -2.01701 D27 -0.01078 0.00000 0.00000 0.00966 0.00965 -0.00113 D28 -2.10659 -0.00002 0.00000 0.00882 0.00881 -2.09779 D29 -0.01158 0.00000 0.00000 0.01040 0.01039 -0.00119 D30 2.00711 -0.00006 0.00000 0.00760 0.00758 2.01469 D31 1.15058 -0.00027 0.00000 -0.01968 -0.01970 1.13088 D32 -1.61732 -0.00027 0.00000 -0.01979 -0.01980 -1.63712 D33 -0.57058 -0.00058 0.00000 -0.02971 -0.02971 -0.60029 D34 2.94470 -0.00059 0.00000 -0.02982 -0.02980 2.91490 D35 3.08261 -0.00008 0.00000 -0.01016 -0.01020 3.07241 D36 0.31471 -0.00008 0.00000 -0.01027 -0.01029 0.30442 D37 -1.13627 0.00021 0.00000 0.00661 0.00664 -1.12963 D38 0.58482 0.00039 0.00000 0.01658 0.01655 0.60137 D39 -3.06650 -0.00010 0.00000 -0.00504 -0.00501 -3.07152 D40 1.63176 0.00022 0.00000 0.00659 0.00660 1.63836 D41 -2.93033 0.00040 0.00000 0.01656 0.01652 -2.91381 D42 -0.29847 -0.00010 0.00000 -0.00506 -0.00505 -0.30352 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.044436 0.001800 NO RMS Displacement 0.011205 0.001200 NO Predicted change in Energy=-9.120556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.859545 -0.154225 4.054774 2 6 0 -6.538863 0.767633 3.282150 3 6 0 -7.225354 0.394105 2.143051 4 6 0 -5.678506 -0.302611 0.838568 5 6 0 -4.529706 -0.135761 1.587368 6 6 0 -4.311648 -0.848752 2.750324 7 1 0 -5.284138 0.180137 4.897639 8 1 0 -6.246192 1.799790 3.369128 9 1 0 -3.981828 0.781625 1.457713 10 1 0 -4.673763 -1.858028 2.815330 11 1 0 -3.437831 -0.646790 3.341071 12 1 0 -6.260478 -1.146260 4.150259 13 1 0 -7.688153 1.145762 1.531371 14 1 0 -7.711123 -0.563785 2.121273 15 1 0 -6.125821 -1.277877 0.785948 16 1 0 -5.843943 0.313986 -0.025003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381392 0.000000 3 C 2.412630 1.381427 0.000000 4 C 3.224714 2.802986 2.140054 0.000000 5 C 2.803018 2.779410 2.802867 1.381406 0.000000 6 C 2.140080 2.802860 3.225393 2.412754 1.381439 7 H 1.073923 2.128213 3.376663 4.106656 3.409817 8 H 2.106604 1.076368 2.106650 3.338576 3.141234 9 H 3.338617 3.141209 3.337712 2.106566 1.076372 10 H 2.417694 3.254322 3.469103 2.708582 2.120106 11 H 2.572293 3.408880 4.106586 3.376626 2.128101 12 H 1.074243 2.119929 2.707876 3.466660 3.253474 13 H 3.376587 2.128163 1.073929 2.572245 3.408992 14 H 2.708230 2.120025 1.074243 2.417659 3.254178 15 H 3.466803 3.253573 2.417897 1.074246 2.119973 16 H 4.106586 3.409688 2.571999 1.073925 2.128199 6 7 8 9 10 6 C 0.000000 7 H 2.572024 0.000000 8 H 3.337687 2.425937 0.000000 9 H 2.106598 3.727048 3.133290 0.000000 10 H 1.074239 2.977026 4.019808 3.047895 0.000000 11 H 1.073930 2.552560 3.724705 2.425559 1.808599 12 H 2.417905 1.808631 3.047881 4.019799 2.192330 13 H 4.106668 4.247762 2.425769 3.724898 4.444981 14 H 3.468911 3.761899 3.047893 4.019711 3.373772 15 H 2.708163 4.442998 4.019868 3.047871 2.561921 16 H 3.376734 4.956178 3.726868 2.425820 3.762241 11 12 13 14 15 11 H 0.000000 12 H 2.978522 0.000000 13 H 4.955148 3.761675 0.000000 14 H 4.444752 2.561334 1.808608 0.000000 15 H 3.761943 3.369576 2.978349 2.192305 0.000000 16 H 4.247696 4.442818 2.552502 2.977137 1.808625 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 -1.069122 1.206912 0.178988 2 6 0 -1.389679 0.001161 -0.414012 3 6 0 -1.070969 -1.205717 0.177773 4 6 0 1.069084 -1.206975 0.178965 5 6 0 1.389730 -0.001163 -0.413896 6 6 0 1.070958 1.205778 0.177756 7 1 0 -1.275013 2.124951 -0.338819 8 1 0 -1.566589 0.001850 -1.475742 9 1 0 1.566700 -0.001840 -1.475620 10 1 0 1.097621 1.281114 1.249019 11 1 0 1.277545 2.122752 -0.341674 12 1 0 -1.094709 1.280545 1.250399 13 1 0 -1.277590 -2.122809 -0.341433 14 1 0 -1.097601 -1.280787 1.249060 15 1 0 1.094703 -1.280805 1.250364 16 1 0 1.274910 -2.124942 -0.339001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351181 3.7587813 2.3802992 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 228.8353189924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602802404 A.U. after 11 cycles Convg = 0.8678D-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 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D+01 4.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+00 2.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-05 2.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-07 1.41D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 1.00D-05. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-12 5.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-14 3.96D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-16 1.98D-09. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000021416 -0.000006043 0.000008823 2 6 -0.000013152 0.000014673 0.000003740 3 6 0.000003252 -0.000011215 -0.000024354 4 6 -0.000014882 -0.000000863 -0.000002434 5 6 0.000015766 0.000012065 0.000005900 6 6 -0.000004687 0.000000402 0.000005437 7 1 0.000009546 0.000003282 -0.000002174 8 1 -0.000013350 0.000002447 0.000010613 9 1 0.000009124 -0.000006125 -0.000009634 10 1 -0.000003047 -0.000003296 0.000000118 11 1 0.000002809 -0.000007038 0.000004835 12 1 -0.000001564 -0.000003114 0.000019244 13 1 -0.000001955 0.000000643 -0.000002231 14 1 -0.000006870 0.000001562 -0.000003020 15 1 -0.000001754 -0.000002777 -0.000014643 16 1 -0.000000654 0.000005396 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024354 RMS 0.000008941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030766 RMS 0.000007289 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07802 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01702 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06457 0.06621 0.06645 0.06914 0.07536 Eigenvalues --- 0.08520 0.08740 0.10153 0.13075 0.13195 Eigenvalues --- 0.14245 0.16302 0.22104 0.38569 0.38612 Eigenvalues --- 0.38964 0.39089 0.39276 0.39611 0.39769 Eigenvalues --- 0.39805 0.39883 0.40185 0.40266 0.48027 Eigenvalues --- 0.48511 0.577881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R2 R7 R13 R5 R10 1 0.55523 -0.55522 -0.14995 0.14995 0.14994 R1 D41 D21 D34 D6 1 -0.14994 -0.11751 0.11748 -0.11733 0.11730 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03691 -0.14994 0.00000 -0.07802 2 R2 -0.60809 0.55523 0.00002 0.00294 3 R3 0.00063 -0.00162 0.00001 0.00917 4 R4 -0.00029 -0.00366 0.00000 0.01563 5 R5 -0.04902 0.14995 -0.00002 0.01654 6 R6 -0.00249 0.00000 -0.00002 0.01702 7 R7 0.50662 -0.55522 0.00000 0.03079 8 R8 -0.00685 0.00161 0.00000 0.03118 9 R9 -0.00581 0.00366 -0.00001 0.03762 10 R10 -0.04891 0.14994 0.00000 0.03992 11 R11 -0.00580 0.00366 0.00000 0.04922 12 R12 -0.00685 0.00162 0.00000 0.04996 13 R13 0.03700 -0.14995 0.00000 0.05485 14 R14 -0.00249 0.00000 0.00000 0.05885 15 R15 -0.00029 -0.00366 0.00001 0.06444 16 R16 0.00064 -0.00161 0.00001 0.06457 17 A1 0.13897 -0.09567 0.00000 0.06621 18 A2 -0.02238 0.04027 0.00000 0.06645 19 A3 0.00910 0.04810 0.00000 0.06914 20 A4 -0.13219 -0.00088 0.00000 0.07536 21 A5 -0.00408 -0.10158 0.00002 0.08520 22 A6 0.01010 0.01235 0.00000 0.08740 23 A7 -0.00611 -0.00006 0.00001 0.10153 24 A8 -0.03912 0.01823 0.00000 0.13075 25 A9 0.00115 -0.01818 0.00000 0.13195 26 A10 -0.07265 0.09564 0.00000 0.14245 27 A11 0.03630 -0.04022 0.00000 0.16302 28 A12 0.02673 -0.04818 0.00000 0.22104 29 A13 -0.07184 0.00078 0.00000 0.38569 30 A14 -0.00085 0.10172 0.00000 0.38612 31 A15 0.01234 -0.01237 0.00000 0.38964 32 A16 -0.07272 0.09566 0.00000 0.39089 33 A17 -0.00080 0.10158 0.00000 0.39276 34 A18 -0.07185 0.00089 0.00000 0.39611 35 A19 0.02668 -0.04811 0.00000 0.39769 36 A20 0.03634 -0.04027 0.00000 0.39805 37 A21 0.01234 -0.01235 0.00000 0.39883 38 A22 -0.00623 0.00006 0.00001 0.40185 39 A23 0.00121 -0.01823 0.00000 0.40266 40 A24 -0.03907 0.01818 -0.00001 0.48027 41 A25 0.13892 -0.09563 0.00000 0.48511 42 A26 -0.00408 -0.10172 0.00005 0.57788 43 A27 -0.13214 -0.00078 0.000001000.00000 44 A28 0.00905 0.04819 0.000001000.00000 45 A29 -0.02233 0.04021 0.000001000.00000 46 A30 0.01009 0.01237 0.000001000.00000 47 D1 -0.01248 -0.04830 0.000001000.00000 48 D2 0.12015 -0.04460 0.000001000.00000 49 D3 -0.09005 -0.09748 0.000001000.00000 50 D4 0.04258 -0.09378 0.000001000.00000 51 D5 -0.09351 0.11360 0.000001000.00000 52 D6 0.03912 0.11730 0.000001000.00000 53 D7 -0.00020 0.00007 0.000001000.00000 54 D8 -0.03152 -0.00480 0.000001000.00000 55 D9 -0.02506 0.00584 0.000001000.00000 56 D10 0.02472 -0.00574 0.000001000.00000 57 D11 -0.00661 -0.01061 0.000001000.00000 58 D12 -0.00014 0.00004 0.000001000.00000 59 D13 0.03119 0.00489 0.000001000.00000 60 D14 -0.00013 0.00001 0.000001000.00000 61 D15 0.00634 0.01066 0.000001000.00000 62 D16 0.11940 -0.04828 0.000001000.00000 63 D17 0.24264 -0.09733 0.000001000.00000 64 D18 0.08387 0.11377 0.000001000.00000 65 D19 -0.02143 -0.04456 0.000001000.00000 66 D20 0.10181 -0.09362 0.000001000.00000 67 D21 -0.05696 0.11748 0.000001000.00000 68 D22 -0.00004 -0.00007 0.000001000.00000 69 D23 0.01542 -0.00488 0.000001000.00000 70 D24 0.01925 0.00574 0.000001000.00000 71 D25 -0.01940 -0.00584 0.000001000.00000 72 D26 -0.00393 -0.01065 0.000001000.00000 73 D27 -0.00010 -0.00003 0.000001000.00000 74 D28 -0.01557 0.00481 0.000001000.00000 75 D29 -0.00010 -0.00001 0.000001000.00000 76 D30 0.00373 0.01062 0.000001000.00000 77 D31 -0.11929 0.04827 0.000001000.00000 78 D32 0.02154 0.04457 0.000001000.00000 79 D33 -0.08377 -0.11363 0.000001000.00000 80 D34 0.05705 -0.11733 0.000001000.00000 81 D35 -0.24259 0.09746 0.000001000.00000 82 D36 -0.10176 0.09375 0.000001000.00000 83 D37 0.01258 0.04825 0.000001000.00000 84 D38 0.09361 -0.11380 0.000001000.00000 85 D39 0.09012 0.09729 0.000001000.00000 86 D40 -0.12004 0.04454 0.000001000.00000 87 D41 -0.03902 -0.11751 0.000001000.00000 88 D42 -0.04250 0.09358 0.000001000.00000 RFO step: Lambda0=7.577727335D-11 Lambda=-1.73393976D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083355 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.00003 0.00000 0.00010 0.00010 2.61055 R2 4.04417 0.00001 0.00000 -0.00018 -0.00018 4.04398 R3 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.03003 0.00001 0.00000 0.00001 0.00001 2.03003 R5 2.61052 0.00003 0.00000 0.00003 0.00003 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04412 0.00000 0.00000 -0.00013 -0.00013 4.04398 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R10 2.61048 0.00002 0.00000 0.00007 0.00007 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R13 2.61054 0.00002 0.00000 0.00001 0.00001 2.61055 R14 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80426 0.00000 0.00000 0.00016 0.00016 1.80442 A2 2.08827 0.00000 0.00000 -0.00017 -0.00017 2.08810 A3 2.07424 0.00000 0.00000 0.00014 0.00014 2.07439 A4 1.76389 0.00000 0.00000 0.00017 0.00017 1.76406 A5 1.59523 0.00000 0.00000 -0.00010 -0.00010 1.59513 A6 2.00174 0.00000 0.00000 -0.00009 -0.00009 2.00165 A7 2.12366 0.00001 0.00000 0.00013 0.00013 2.12379 A8 2.04994 0.00000 0.00000 -0.00005 -0.00005 2.04989 A9 2.04996 -0.00001 0.00000 -0.00007 -0.00007 2.04989 A10 1.80438 0.00000 0.00000 0.00004 0.00004 1.80442 A11 2.08812 0.00000 0.00000 -0.00003 -0.00003 2.08810 A12 2.07435 0.00001 0.00000 0.00004 0.00004 2.07439 A13 1.76416 0.00000 0.00000 -0.00010 -0.00010 1.76406 A14 1.59499 0.00000 0.00000 0.00013 0.00013 1.59512 A15 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A16 1.80428 0.00000 0.00000 0.00014 0.00014 1.80442 A17 1.59524 0.00000 0.00000 -0.00012 -0.00012 1.59512 A18 1.76389 0.00000 0.00000 0.00017 0.00017 1.76406 A19 2.07429 0.00000 0.00000 0.00009 0.00009 2.07439 A20 2.08822 0.00000 0.00000 -0.00012 -0.00012 2.08810 A21 2.00173 0.00000 0.00000 -0.00007 -0.00007 2.00165 A22 2.12381 0.00001 0.00000 -0.00002 -0.00002 2.12379 A23 2.04986 0.00000 0.00000 0.00004 0.00004 2.04989 A24 2.04986 0.00000 0.00000 0.00004 0.00004 2.04989 A25 1.80438 0.00000 0.00000 0.00004 0.00004 1.80442 A26 1.59501 0.00000 0.00000 0.00012 0.00012 1.59512 A27 1.76419 0.00000 0.00000 -0.00013 -0.00013 1.76406 A28 2.07447 0.00000 0.00000 -0.00008 -0.00008 2.07439 A29 2.08800 0.00000 0.00000 0.00010 0.00010 2.08810 A30 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 D1 1.13111 -0.00001 0.00000 -0.00096 -0.00096 1.13015 D2 -1.63703 -0.00001 0.00000 -0.00098 -0.00098 -1.63800 D3 3.07266 -0.00001 0.00000 -0.00072 -0.00072 3.07194 D4 0.30452 -0.00001 0.00000 -0.00073 -0.00073 0.30379 D5 -0.60001 -0.00001 0.00000 -0.00099 -0.00099 -0.60100 D6 2.91503 -0.00001 0.00000 -0.00100 -0.00100 2.91404 D7 -0.00142 0.00001 0.00000 0.00142 0.00142 0.00000 D8 -2.09816 0.00000 0.00000 0.00147 0.00147 -2.09669 D9 2.16921 0.00001 0.00000 0.00149 0.00149 2.17070 D10 -2.17217 0.00000 0.00000 0.00147 0.00147 -2.17070 D11 2.01428 0.00000 0.00000 0.00152 0.00152 2.01580 D12 -0.00154 0.00000 0.00000 0.00154 0.00154 0.00000 D13 2.09512 0.00001 0.00000 0.00157 0.00157 2.09669 D14 -0.00161 0.00000 0.00000 0.00161 0.00161 0.00000 D15 -2.01743 0.00001 0.00000 0.00164 0.00164 -2.01580 D16 -1.12988 0.00001 0.00000 -0.00027 -0.00027 -1.13015 D17 -3.07179 0.00000 0.00000 -0.00016 -0.00016 -3.07194 D18 0.60108 0.00001 0.00000 -0.00008 -0.00008 0.60100 D19 1.63826 0.00000 0.00000 -0.00025 -0.00025 1.63801 D20 -0.30365 0.00000 0.00000 -0.00014 -0.00014 -0.30379 D21 -2.91397 0.00000 0.00000 -0.00006 -0.00006 -2.91404 D22 -0.00118 0.00000 0.00000 0.00118 0.00118 0.00000 D23 2.09542 0.00001 0.00000 0.00127 0.00127 2.09669 D24 -2.17189 0.00000 0.00000 0.00119 0.00119 -2.17070 D25 2.16957 0.00000 0.00000 0.00113 0.00113 2.17070 D26 -2.01701 0.00000 0.00000 0.00121 0.00121 -2.01580 D27 -0.00113 0.00000 0.00000 0.00113 0.00113 0.00000 D28 -2.09779 0.00000 0.00000 0.00110 0.00110 -2.09669 D29 -0.00119 0.00000 0.00000 0.00119 0.00119 0.00000 D30 2.01469 0.00000 0.00000 0.00110 0.00110 2.01580 D31 1.13088 -0.00001 0.00000 -0.00073 -0.00073 1.13015 D32 -1.63712 -0.00001 0.00000 -0.00088 -0.00088 -1.63800 D33 -0.60029 -0.00001 0.00000 -0.00071 -0.00071 -0.60100 D34 2.91490 -0.00001 0.00000 -0.00086 -0.00086 2.91404 D35 3.07241 0.00000 0.00000 -0.00047 -0.00047 3.07194 D36 0.30442 -0.00001 0.00000 -0.00063 -0.00063 0.30379 D37 -1.12963 0.00000 0.00000 -0.00051 -0.00051 -1.13015 D38 0.60137 0.00000 0.00000 -0.00038 -0.00038 0.60100 D39 -3.07152 0.00000 0.00000 -0.00043 -0.00042 -3.07194 D40 1.63836 0.00000 0.00000 -0.00036 -0.00036 1.63801 D41 -2.91381 0.00000 0.00000 -0.00022 -0.00022 -2.91403 D42 -0.30352 0.00000 0.00000 -0.00027 -0.00027 -0.30379 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002541 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-8.665910D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.859163 -0.153704 4.054959 2 6 0 -6.539103 0.767574 3.282097 3 6 0 -7.225455 0.393496 2.143073 4 6 0 -5.678338 -0.302032 0.838390 5 6 0 -4.529573 -0.135835 1.587461 6 6 0 -4.312044 -0.849229 2.750276 7 1 0 -5.283440 0.181466 4.897302 8 1 0 -6.247043 1.799925 3.368850 9 1 0 -3.981192 0.781283 1.458057 10 1 0 -4.674940 -1.858252 2.814993 11 1 0 -3.438083 -0.648135 3.341114 12 1 0 -6.259845 -1.145739 4.151540 13 1 0 -7.688817 1.144819 1.531399 14 1 0 -7.710649 -0.564693 2.121395 15 1 0 -6.125746 -1.277207 0.784848 16 1 0 -5.843462 0.315214 -0.024789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381445 0.000000 3 C 2.412777 1.381445 0.000000 4 C 3.225061 2.802977 2.139983 0.000000 5 C 2.802977 2.779596 2.802977 1.381445 0.000000 6 C 2.139983 2.802976 3.225062 2.412777 1.381445 7 H 1.073935 2.128168 3.376708 4.106639 3.409405 8 H 2.106623 1.076370 2.106623 3.338394 3.141690 9 H 3.338394 3.141690 3.338393 2.106623 1.076370 10 H 2.417722 3.253959 3.467992 2.708429 2.120067 11 H 2.572093 3.409404 4.106638 3.376708 2.128168 12 H 1.074248 2.120067 2.708429 3.467990 3.253959 13 H 3.376708 2.128168 1.073935 2.572093 3.409405 14 H 2.708429 2.120067 1.074248 2.417722 3.253959 15 H 3.467990 3.253959 2.417723 1.074248 2.120067 16 H 4.106639 3.409405 2.572093 1.073935 2.128168 6 7 8 9 10 6 C 0.000000 7 H 2.572093 0.000000 8 H 3.338393 2.425717 0.000000 9 H 2.106623 3.726128 3.134141 0.000000 10 H 1.074248 2.977705 4.020015 3.047901 0.000000 11 H 1.073935 2.552509 3.726126 2.425717 1.808591 12 H 2.417723 1.808591 3.047901 4.020015 2.192248 13 H 4.106639 4.247727 2.425717 3.726127 4.444041 14 H 3.467992 3.762148 3.047901 4.020015 3.371929 15 H 2.708429 4.444039 4.020015 3.047901 2.562019 16 H 3.376708 4.955653 3.726128 2.425717 3.762148 11 12 13 14 15 11 H 0.000000 12 H 2.977707 0.000000 13 H 4.955652 3.762148 0.000000 14 H 4.444040 2.562019 1.808591 0.000000 15 H 3.762148 3.371925 2.977707 2.192248 0.000000 16 H 4.247727 4.444039 2.552509 2.977705 1.808591 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 -1.069991 1.206389 0.178348 2 6 0 -1.389798 0.000001 -0.413885 3 6 0 -1.069992 -1.206388 0.178347 4 6 0 1.069991 -1.206389 0.178348 5 6 0 1.389798 -0.000001 -0.413885 6 6 0 1.069992 1.206388 0.178347 7 1 0 -1.276254 2.123864 -0.340333 8 1 0 -1.567071 0.000001 -1.475557 9 1 0 1.567071 -0.000001 -1.475557 10 1 0 1.096125 1.281010 1.249681 11 1 0 1.276255 2.123863 -0.340335 12 1 0 -1.096123 1.281009 1.249683 13 1 0 -1.276255 -2.123863 -0.340335 14 1 0 -1.096125 -1.281010 1.249681 15 1 0 1.096123 -1.281009 1.249682 16 1 0 1.276254 -2.123864 -0.340333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349388 3.7587348 2.3801746 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 228.8317893593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602802490 A.U. after 8 cycles Convg = 0.3365D-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 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. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D+01 4.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D+00 2.49D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-03 2.39D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.77D-05 2.39D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-07 1.41D-04. 48 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-09 1.00D-05. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-12 5.91D-07. 3 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-14 3.96D-08. 1 vectors produced by pass 8 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-16 1.98D-09. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000000059 0.000000004 -0.000000004 2 6 -0.000000070 -0.000000007 0.000000006 3 6 -0.000000005 0.000000018 0.000000000 4 6 0.000000014 0.000000025 0.000000000 5 6 0.000000018 -0.000000035 -0.000000035 6 6 -0.000000014 0.000000007 0.000000019 7 1 0.000000006 0.000000006 0.000000007 8 1 -0.000000016 -0.000000001 0.000000009 9 1 0.000000011 -0.000000010 -0.000000009 10 1 -0.000000012 0.000000002 0.000000006 11 1 0.000000005 0.000000000 0.000000005 12 1 0.000000004 -0.000000012 0.000000003 13 1 0.000000000 0.000000001 -0.000000004 14 1 0.000000009 0.000000000 -0.000000005 15 1 -0.000000007 0.000000000 0.000000003 16 1 0.000000000 0.000000005 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000070 RMS 0.000000017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000036 RMS 0.000000012 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07537 Eigenvalues --- 0.08519 0.08741 0.10154 0.13075 0.13196 Eigenvalues --- 0.14246 0.16302 0.22101 0.38563 0.38612 Eigenvalues --- 0.38964 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40264 0.48020 Eigenvalues --- 0.48505 0.577771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R2 R7 R13 R1 R5 1 0.55521 -0.55521 -0.14997 -0.14997 0.14997 R10 D41 D21 D6 D34 1 0.14997 -0.11744 0.11744 0.11744 -0.11744 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03696 -0.14997 0.00000 -0.07803 2 R2 -0.60809 0.55521 0.00000 0.00294 3 R3 0.00064 -0.00161 0.00000 0.00917 4 R4 -0.00029 -0.00366 0.00000 0.01563 5 R5 -0.04896 0.14997 0.00000 0.01654 6 R6 -0.00249 0.00000 0.00000 0.01701 7 R7 0.50661 -0.55521 0.00000 0.03079 8 R8 -0.00684 0.00161 0.00000 0.03118 9 R9 -0.00580 0.00366 0.00000 0.03762 10 R10 -0.04896 0.14997 0.00000 0.03993 11 R11 -0.00580 0.00366 0.00000 0.04922 12 R12 -0.00684 0.00161 0.00000 0.04996 13 R13 0.03696 -0.14997 0.00000 0.05485 14 R14 -0.00249 0.00000 0.00000 0.05885 15 R15 -0.00029 -0.00366 0.00000 0.06444 16 R16 0.00064 -0.00161 0.00000 0.06456 17 A1 0.13894 -0.09564 0.00000 0.06621 18 A2 -0.02236 0.04025 0.00000 0.06645 19 A3 0.00908 0.04816 0.00000 0.06913 20 A4 -0.13216 -0.00082 0.00000 0.07537 21 A5 -0.00408 -0.10167 0.00000 0.08519 22 A6 0.01010 0.01237 0.00000 0.08741 23 A7 -0.00616 0.00000 0.00000 0.10154 24 A8 -0.03908 0.01820 0.00000 0.13075 25 A9 0.00118 -0.01820 0.00000 0.13196 26 A10 -0.07269 0.09564 0.00000 0.14246 27 A11 0.03632 -0.04025 0.00000 0.16302 28 A12 0.02672 -0.04816 0.00000 0.22101 29 A13 -0.07185 0.00082 0.00000 0.38563 30 A14 -0.00081 0.10167 0.00000 0.38612 31 A15 0.01233 -0.01237 0.00000 0.38964 32 A16 -0.07269 0.09564 0.00000 0.39088 33 A17 -0.00081 0.10167 0.00000 0.39274 34 A18 -0.07185 0.00082 0.00000 0.39609 35 A19 0.02672 -0.04816 0.00000 0.39767 36 A20 0.03632 -0.04025 0.00000 0.39803 37 A21 0.01233 -0.01237 0.00000 0.39881 38 A22 -0.00616 0.00000 0.00000 0.40184 39 A23 0.00118 -0.01820 0.00000 0.40264 40 A24 -0.03908 0.01820 0.00000 0.48020 41 A25 0.13894 -0.09564 0.00000 0.48505 42 A26 -0.00408 -0.10167 0.00000 0.57777 43 A27 -0.13216 -0.00082 0.000001000.00000 44 A28 0.00908 0.04816 0.000001000.00000 45 A29 -0.02236 0.04025 0.000001000.00000 46 A30 0.01010 0.01237 0.000001000.00000 47 D1 -0.01255 -0.04826 0.000001000.00000 48 D2 0.12008 -0.04456 0.000001000.00000 49 D3 -0.09011 -0.09734 0.000001000.00000 50 D4 0.04252 -0.09364 0.000001000.00000 51 D5 -0.09359 0.11374 0.000001000.00000 52 D6 0.03904 0.11744 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.03137 -0.00484 0.000001000.00000 55 D9 -0.02490 0.00580 0.000001000.00000 56 D10 0.02490 -0.00580 0.000001000.00000 57 D11 -0.00647 -0.01064 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.03137 0.00484 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00647 0.01064 0.000001000.00000 62 D16 0.11934 -0.04826 0.000001000.00000 63 D17 0.24261 -0.09734 0.000001000.00000 64 D18 0.08384 0.11374 0.000001000.00000 65 D19 -0.02148 -0.04456 0.000001000.00000 66 D20 0.10179 -0.09364 0.000001000.00000 67 D21 -0.05699 0.11744 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01551 -0.00484 0.000001000.00000 70 D24 0.01934 0.00580 0.000001000.00000 71 D25 -0.01934 -0.00580 0.000001000.00000 72 D26 -0.00383 -0.01064 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01551 0.00484 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00383 0.01064 0.000001000.00000 77 D31 -0.11934 0.04826 0.000001000.00000 78 D32 0.02148 0.04456 0.000001000.00000 79 D33 -0.08384 -0.11374 0.000001000.00000 80 D34 0.05699 -0.11744 0.000001000.00000 81 D35 -0.24261 0.09734 0.000001000.00000 82 D36 -0.10179 0.09364 0.000001000.00000 83 D37 0.01255 0.04826 0.000001000.00000 84 D38 0.09359 -0.11374 0.000001000.00000 85 D39 0.09011 0.09734 0.000001000.00000 86 D40 -0.12008 0.04456 0.000001000.00000 87 D41 -0.03904 -0.11744 0.000001000.00000 88 D42 -0.04252 0.09364 0.000001000.00000 RFO step: Lambda0=8.000544671D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R2 4.04398 0.00000 0.00000 0.00000 0.00000 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04398 0.00000 0.00000 0.00000 0.00000 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A3 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A4 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A5 1.59513 0.00000 0.00000 0.00000 0.00000 1.59512 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A8 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A9 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A10 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A11 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A12 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A13 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A14 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A17 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A18 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A19 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A20 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A21 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A22 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A23 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A24 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A27 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A28 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A29 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D2 -1.63800 0.00000 0.00000 0.00000 0.00000 -1.63801 D3 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D4 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D5 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D6 2.91404 0.00000 0.00000 0.00000 0.00000 2.91403 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D9 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D10 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D11 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D16 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D17 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D18 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D19 1.63801 0.00000 0.00000 0.00000 0.00000 1.63801 D20 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 D21 -2.91404 0.00000 0.00000 0.00000 0.00000 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D24 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D25 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D26 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D31 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D32 -1.63800 0.00000 0.00000 0.00000 0.00000 -1.63801 D33 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D34 2.91404 0.00000 0.00000 0.00000 0.00000 2.91404 D35 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D36 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D37 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D38 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D39 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D40 1.63801 0.00000 0.00000 0.00000 0.00000 1.63801 D41 -2.91403 0.00000 0.00000 0.00000 0.00000 -2.91403 D42 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.418161D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 3.3642 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5482 3.3642 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3855 60.9838 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6393 121.8594 112.9091 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8535 121.6669 113.0601 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0732 97.995 111.4081 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3939 112.0477 112.9141 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6862 116.4731 106.6539 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6842 125.3202 125.3202 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4503 118.9689 115.706 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4503 115.706 118.9689 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3855 100.0 60.9838 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6393 112.9091 121.8594 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8535 113.0601 121.6669 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0732 111.4081 97.995 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3939 112.9141 112.0477 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6862 106.6539 116.4731 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3855 100.0 60.9838 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3939 112.9141 112.0477 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0732 111.4081 97.995 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8535 113.0601 121.6669 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6393 112.9091 121.8594 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6862 106.6539 116.4731 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6842 125.3202 125.3202 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4503 115.706 118.9689 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4503 118.9689 115.706 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3855 60.9838 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3939 112.0477 112.9141 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0732 97.995 111.4081 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8535 121.6669 113.0601 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6393 121.8594 112.9091 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6862 116.4731 106.6539 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7528 98.6072 -118.6013 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8507 -80.5563 60.5865 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0094 179.5484 122.9159 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4059 0.3848 -57.8962 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4345 -0.7281 1.7139 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.962 -179.8917 -179.0983 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0001 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1315 -115.0276 120.4209 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3718 122.1148 -119.584 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.372 -122.1148 119.584 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4966 122.8575 -119.9951 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0001 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1313 115.0276 -120.4209 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0001 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4968 -122.8575 119.9951 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7527 -118.6013 98.6072 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0094 122.9159 179.5484 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4346 1.7139 -0.7281 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8508 60.5865 -80.5563 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4058 -57.8962 0.3848 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9619 -179.0983 -179.8917 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0001 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1314 120.4209 -115.0276 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3719 -119.584 122.1148 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3718 119.584 -122.1148 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4967 -119.9951 122.8575 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0001 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1315 -120.4209 115.0276 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0001 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4966 119.9951 -122.8575 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7528 118.6013 -98.6072 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8507 -60.5865 80.5563 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4345 -1.7139 0.7281 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.962 179.0983 179.8917 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0094 -122.9159 -179.5484 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4059 57.8962 -0.3848 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7527 -98.6072 118.6013 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4346 0.7281 -1.7139 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0094 -179.5484 -122.9159 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8508 80.5563 -60.5865 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9619 179.8917 179.0983 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4058 -0.3848 57.8962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.859163 -0.153704 4.054959 2 6 0 -6.539103 0.767574 3.282097 3 6 0 -7.225455 0.393496 2.143073 4 6 0 -5.678338 -0.302032 0.838390 5 6 0 -4.529573 -0.135835 1.587461 6 6 0 -4.312044 -0.849229 2.750276 7 1 0 -5.283440 0.181466 4.897302 8 1 0 -6.247043 1.799925 3.368850 9 1 0 -3.981192 0.781283 1.458057 10 1 0 -4.674940 -1.858252 2.814993 11 1 0 -3.438083 -0.648135 3.341114 12 1 0 -6.259845 -1.145739 4.151540 13 1 0 -7.688817 1.144819 1.531399 14 1 0 -7.710649 -0.564693 2.121395 15 1 0 -6.125746 -1.277207 0.784848 16 1 0 -5.843462 0.315214 -0.024789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381445 0.000000 3 C 2.412777 1.381445 0.000000 4 C 3.225061 2.802977 2.139983 0.000000 5 C 2.802977 2.779596 2.802977 1.381445 0.000000 6 C 2.139983 2.802976 3.225062 2.412777 1.381445 7 H 1.073935 2.128168 3.376708 4.106639 3.409405 8 H 2.106623 1.076370 2.106623 3.338394 3.141690 9 H 3.338394 3.141690 3.338393 2.106623 1.076370 10 H 2.417722 3.253959 3.467992 2.708429 2.120067 11 H 2.572093 3.409404 4.106638 3.376708 2.128168 12 H 1.074248 2.120067 2.708429 3.467990 3.253959 13 H 3.376708 2.128168 1.073935 2.572093 3.409405 14 H 2.708429 2.120067 1.074248 2.417722 3.253959 15 H 3.467990 3.253959 2.417723 1.074248 2.120067 16 H 4.106639 3.409405 2.572093 1.073935 2.128168 6 7 8 9 10 6 C 0.000000 7 H 2.572093 0.000000 8 H 3.338393 2.425717 0.000000 9 H 2.106623 3.726128 3.134141 0.000000 10 H 1.074248 2.977705 4.020015 3.047901 0.000000 11 H 1.073935 2.552509 3.726126 2.425717 1.808591 12 H 2.417723 1.808591 3.047901 4.020015 2.192248 13 H 4.106639 4.247727 2.425717 3.726127 4.444041 14 H 3.467992 3.762148 3.047901 4.020015 3.371929 15 H 2.708429 4.444039 4.020015 3.047901 2.562019 16 H 3.376708 4.955653 3.726128 2.425717 3.762148 11 12 13 14 15 11 H 0.000000 12 H 2.977707 0.000000 13 H 4.955652 3.762148 0.000000 14 H 4.444040 2.562019 1.808591 0.000000 15 H 3.762148 3.371925 2.977707 2.192248 0.000000 16 H 4.247727 4.444039 2.552509 2.977705 1.808591 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 -1.069991 1.206389 0.178348 2 6 0 -1.389798 0.000001 -0.413885 3 6 0 -1.069992 -1.206388 0.178347 4 6 0 1.069991 -1.206389 0.178348 5 6 0 1.389798 -0.000001 -0.413885 6 6 0 1.069992 1.206388 0.178347 7 1 0 -1.276254 2.123864 -0.340333 8 1 0 -1.567071 0.000001 -1.475557 9 1 0 1.567071 -0.000001 -1.475557 10 1 0 1.096125 1.281010 1.249681 11 1 0 1.276255 2.123863 -0.340335 12 1 0 -1.096123 1.281009 1.249683 13 1 0 -1.276255 -2.123863 -0.340335 14 1 0 -1.096125 -1.281010 1.249681 15 1 0 1.096123 -1.281009 1.249682 16 1 0 1.276254 -2.123864 -0.340333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349388 3.7587348 2.3801746 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31745 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61230 1.78588 Alpha virt. eigenvalues -- 1.84859 1.86657 1.97391 2.11065 2.63466 Alpha virt. eigenvalues -- 2.69569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342117 0.439227 -0.105803 -0.020010 -0.032993 0.081180 2 C 0.439227 5.281977 0.439227 -0.032993 -0.086029 -0.032993 3 C -0.105803 0.439227 5.342117 0.081179 -0.032993 -0.020010 4 C -0.020010 -0.032993 0.081179 5.342117 0.439227 -0.105803 5 C -0.032993 -0.086029 -0.032993 0.439227 5.281977 0.439227 6 C 0.081180 -0.032993 -0.020010 -0.105803 0.439227 5.342117 7 H 0.392459 -0.044228 0.003247 0.000120 0.000417 -0.009492 8 H -0.043470 0.407757 -0.043470 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043470 0.407757 -0.043470 10 H -0.016284 -0.000075 0.000332 0.000909 -0.054304 0.395188 11 H -0.009492 0.000417 0.000120 0.003247 -0.044228 0.392459 12 H 0.395188 -0.054304 0.000909 0.000332 -0.000075 -0.016284 13 H 0.003247 -0.044228 0.392459 -0.009492 0.000417 0.000120 14 H 0.000909 -0.054304 0.395188 -0.016284 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016284 0.395188 -0.054304 0.000909 16 H 0.000120 0.000417 -0.009492 0.392459 -0.044228 0.003247 7 8 9 10 11 12 1 C 0.392459 -0.043470 0.000474 -0.016284 -0.009492 0.395188 2 C -0.044228 0.407757 -0.000293 -0.000075 0.000417 -0.054304 3 C 0.003247 -0.043470 0.000474 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043470 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407757 -0.054304 -0.044228 -0.000075 6 C -0.009492 0.000474 -0.043470 0.395188 0.392459 -0.016284 7 H 0.468337 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469750 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469750 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477432 -0.023485 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023485 0.468337 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001575 0.000226 0.477432 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044228 -0.054304 -0.000075 0.000417 3 C 0.392459 0.395188 -0.016284 -0.009492 4 C -0.009492 -0.016284 0.395188 0.392459 5 C 0.000417 -0.000075 -0.054304 -0.044228 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468337 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477432 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477432 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468337 Mulliken atomic charges: 1 1 C -0.427201 2 C -0.219501 3 C -0.427201 4 C -0.427200 5 C -0.219501 6 C -0.427201 7 H 0.214949 8 H 0.208755 9 H 0.208755 10 H 0.217625 11 H 0.214948 12 H 0.217625 13 H 0.214948 14 H 0.217625 15 H 0.217625 16 H 0.214949 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010746 3 C 0.005373 4 C 0.005373 5 C -0.010746 6 C 0.005373 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064397 2 C -0.168905 3 C 0.064397 4 C 0.064398 5 C -0.168905 6 C 0.064397 7 H 0.004926 8 H 0.022892 9 H 0.022892 10 H 0.003683 11 H 0.004926 12 H 0.003683 13 H 0.004926 14 H 0.003683 15 H 0.003683 16 H 0.004927 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073007 2 C -0.146013 3 C 0.073006 4 C 0.073007 5 C -0.146013 6 C 0.073007 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8230 YY= -35.7149 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1788 ZZ= 2.7505 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4130 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2483 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4207 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1820 YYYY= -307.7763 ZZZZ= -89.1393 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4723 XXZZ= -75.9979 YYZZ= -68.2309 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288317893593D+02 E-N=-9.960091720330D+02 KE= 2.312135947778D+02 Exact polarizability: 63.747 0.000 74.237 0.000 0.000 50.334 Approx polarizability: 59.558 0.000 74.157 0.000 0.000 47.595 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -839.9768 -0.0575 -0.0410 -0.0002 0.0003 0.0007 Low frequencies --- 0.0427 155.2766 381.9882 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.9768 155.2766 381.9882 Red. masses -- 8.4533 2.2249 5.3916 Frc consts -- 3.5141 0.0316 0.4635 IR Inten -- 1.6193 0.0000 0.0608 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2216 441.8597 459.2523 Red. masses -- 4.5464 2.1411 2.1544 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2187 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 14 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 7 8 9 A A A Frequencies -- 459.7768 494.2071 858.4663 Red. masses -- 1.7179 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7658 0.0414 0.1264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.03 -0.05 0.09 -0.02 0.00 0.03 -0.01 2 6 0.03 0.00 0.12 0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.01 -0.09 -0.03 -0.05 -0.09 -0.02 0.00 -0.03 -0.01 4 6 -0.02 0.09 0.03 0.05 -0.09 -0.02 0.00 -0.03 -0.01 5 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.02 -0.09 0.03 0.05 0.09 -0.02 0.00 0.03 -0.01 7 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 0.13 0.00 0.10 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 -0.09 -0.36 0.05 0.12 0.32 -0.04 -0.21 -0.08 0.00 11 1 0.03 0.04 0.28 -0.01 -0.03 -0.25 0.38 0.03 0.13 12 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 0.21 -0.08 0.00 13 1 0.03 0.04 -0.28 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 -0.09 -0.36 -0.05 -0.12 -0.32 -0.04 0.21 0.08 0.00 15 1 -0.09 0.36 0.05 0.12 -0.32 -0.04 -0.21 0.08 0.00 16 1 0.03 -0.04 0.28 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.4350 872.0668 886.0747 Red. masses -- 1.2603 1.4578 1.0881 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8899 71.8210 7.4147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.02 11 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 13 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 15 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2516 1085.2485 1105.8384 Red. masses -- 1.2295 1.0423 1.8281 Frc consts -- 0.6975 0.7233 1.3171 IR Inten -- 0.0000 0.0000 2.6492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3067 1131.1395 1160.7073 Red. masses -- 1.0766 1.9131 1.2594 Frc consts -- 0.7947 1.4422 0.9997 IR Inten -- 0.2040 26.4745 0.1531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5784 1188.2198 1198.1735 Red. masses -- 1.2211 1.2189 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.5111 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.06 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4929 1396.5620 1403.1188 Red. masses -- 1.2707 1.4488 2.0928 Frc consts -- 1.1115 1.6648 2.4275 IR Inten -- 20.3649 3.5400 2.1048 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6736 1423.6111 1583.0292 Red. masses -- 1.8757 1.3468 1.3352 Frc consts -- 2.2211 1.6081 1.9713 IR Inten -- 0.1061 0.0000 10.4167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7700 1671.4534 1687.0938 Red. masses -- 1.1983 1.2691 1.5068 Frc consts -- 1.8068 2.0889 2.5269 IR Inten -- 0.0000 0.5774 0.0557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.07 0.02 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.07 0.02 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.08 -0.27 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.09 -0.34 0.05 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.08 -0.27 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.09 -0.34 0.05 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.08 0.27 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.09 -0.34 -0.05 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.09 -0.34 -0.05 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.08 0.27 31 32 33 A A A Frequencies -- 1687.1692 1747.5878 3302.0158 Red. masses -- 1.2401 2.8548 1.0709 Frc consts -- 2.0798 5.1369 6.8794 IR Inten -- 8.4667 0.0000 0.3765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.02 0.00 0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 -0.01 0.06 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.01 0.06 -0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 0.00 0.03 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 -0.06 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 0.01 0.16 0.33 0.01 0.00 -0.20 0.05 -0.22 0.13 8 1 0.00 0.00 0.04 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 0.00 0.04 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 0.07 0.32 -0.06 0.01 0.30 -0.08 0.00 0.01 0.19 11 1 -0.01 0.16 0.33 0.01 0.00 0.20 0.05 0.22 -0.13 12 1 -0.07 0.32 -0.06 0.01 -0.30 0.08 0.00 -0.01 -0.19 13 1 0.01 -0.16 0.33 -0.01 0.00 0.20 0.05 0.22 0.13 14 1 -0.07 -0.32 -0.06 -0.01 -0.30 -0.08 0.00 0.01 -0.19 15 1 0.07 -0.32 -0.06 -0.01 0.30 0.08 0.00 -0.01 0.19 16 1 -0.01 -0.16 0.33 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8393 3307.3163 3308.9548 Red. masses -- 1.0590 1.0816 1.0755 Frc consts -- 6.8062 6.9703 6.9378 IR Inten -- 0.0000 27.4529 31.1090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 8 1 0.00 0.00 0.00 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4748 3324.6103 3379.7698 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9317 7.5044 IR Inten -- 30.9334 1.1084 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.34 0.19 14 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 15 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8709 3396.8095 3403.6350 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6028 IR Inten -- 1.5813 12.5587 40.1075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96374 480.14593 758.23899 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53494 3.75873 2.38017 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.9 (Joules/Mol) 95.30233 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.41 549.60 568.64 635.74 660.76 (Kelvin) 661.52 711.05 1235.14 1245.17 1254.71 1274.86 1411.80 1561.43 1591.05 1610.43 1627.46 1670.00 1672.69 1709.58 1723.90 1753.14 2009.34 2018.77 2039.71 2048.26 2277.62 2301.71 2404.85 2427.35 2427.46 2514.39 4750.86 4752.04 4758.48 4760.84 4773.10 4783.37 4862.73 4868.63 4887.25 4897.07 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257590D-56 -56.589072 -130.301153 Total V=0 0.185325D+14 13.267935 30.550550 Vib (Bot) 0.646805D-69 -69.189227 -159.314083 Vib (Bot) 1 0.130384D+01 0.115223 0.265310 Vib (Bot) 2 0.472669D+00 -0.325443 -0.749360 Vib (Bot) 3 0.452550D+00 -0.344333 -0.792857 Vib (Bot) 4 0.390656D+00 -0.408206 -0.939929 Vib (Bot) 5 0.370588D+00 -0.431109 -0.992665 Vib (Bot) 6 0.370004D+00 -0.431793 -0.994240 Vib (Bot) 7 0.334265D+00 -0.475909 -1.095821 Vib (V=0) 0.465350D+01 0.667780 1.537620 Vib (V=0) 1 0.189642D+01 0.277934 0.639968 Vib (V=0) 2 0.118805D+01 0.074836 0.172315 Vib (V=0) 3 0.117439D+01 0.069812 0.160749 Vib (V=0) 4 0.113452D+01 0.054811 0.126207 Vib (V=0) 5 0.112236D+01 0.050133 0.115436 Vib (V=0) 6 0.112202D+01 0.049999 0.115127 Vib (V=0) 7 0.110144D+01 0.041962 0.096621 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136257D+06 5.134358 11.822296 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000059 0.000000004 -0.000000004 2 6 -0.000000070 -0.000000007 0.000000006 3 6 -0.000000005 0.000000018 0.000000000 4 6 0.000000014 0.000000025 0.000000000 5 6 0.000000018 -0.000000035 -0.000000035 6 6 -0.000000014 0.000000007 0.000000019 7 1 0.000000006 0.000000006 0.000000007 8 1 -0.000000016 -0.000000001 0.000000009 9 1 0.000000011 -0.000000010 -0.000000009 10 1 -0.000000012 0.000000002 0.000000006 11 1 0.000000005 0.000000000 0.000000005 12 1 0.000000004 -0.000000012 0.000000003 13 1 0.000000000 0.000000001 -0.000000004 14 1 0.000000009 0.000000000 -0.000000005 15 1 -0.000000007 0.000000000 0.000000003 16 1 0.000000000 0.000000005 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000070 RMS 0.000000017 1\1\GINC-CX1-15-37-2\Freq\RHF\3-21G\C6H10\SCAN-USER-1\12-Mar-2013\0\\# opt=(calcall,qst2) freq hf/3-21g geom=connectivity\\Title Card Requir ed\\0,1\C,-5.8591625362,-0.1537038214,4.054959472\C,-6.5391031553,0.76 75743391,3.2820968804\C,-7.2254552325,0.3934956482,2.1430730915\C,-5.6 783378076,-0.3020316718,0.8383897223\C,-4.5295729849,-0.1358354231,1.5 874607144\C,-4.3120444967,-0.8492290676,2.7502763807\H,-5.2834401649,0 .1814662353,4.8973016756\H,-6.2470430436,1.7999247094,3.368849966\H,-3 .9811919819,0.7812826176,1.4580572398\H,-4.6749402884,-1.8582515579,2. 8149934656\H,-3.4380834703,-0.6481345844,3.3411137092\H,-6.2598445034, -1.1457392217,4.1515397977\H,-7.6888168216,1.1448186046,1.5313987728\H ,-7.7106491994,-0.5646926966,2.1213945595\H,-6.1257462226,-1.277207051 3,0.7848479811\H,-5.8434616279,0.3152135761,-0.0247893024\\Version=EM6 4L-G09RevC.01\State=1-A\HF=-231.6028025\RMSD=3.365e-09\RMSF=1.732e-08\ ZeroPoint=0.1518739\Thermal=0.1575029\Dipole=-0.0246631,-0.0572081,0.0 012515\DipoleDeriv=0.0987556,-0.0217585,-0.0845793,0.1506383,0.0021661 ,-0.0538892,0.0391901,0.0406515,0.0922706,-0.3711551,0.2238171,0.27789 63,0.0155989,0.1222445,0.0444264,0.2183017,-0.1043728,-0.2578052,0.116 6941,-0.0748697,-0.0181831,0.0985584,0.0414175,-0.1433046,-0.0429737,0 .0092919,0.0350798,-0.0169299,0.0400739,-0.018668,-0.1291221,0.1191065 ,0.0995762,0.003867,-0.0580384,0.0910164,-0.223871,0.1533112,0.1524623 ,0.3615293,-0.0313432,-0.2467449,0.2120558,-0.0979452,-0.2515021,0.065 9689,0.0535266,0.0892742,-0.1231021,0.0980106,0.1112286,-0.032239,0.02 17057,0.0292128,0.0637045,-0.0299429,-0.043411,-0.0394341,0.0449757,-0 .0442875,-0.066324,-0.024141,-0.0939007,0.1069711,-0.0960258,-0.075613 1,-0.0134339,-0.1215012,-0.0365147,-0.0519745,0.022508,0.0832068,0.039 675,-0.0763562,-0.0218915,-0.1589482,-0.0513252,0.0875595,-0.04553,0.0 285366,0.0803267,0.0196887,-0.0662729,-0.0418542,-0.0046296,-0.0822376 ,0.0255947,-0.0194339,0.000401,0.073597,-0.0853906,0.0036867,-0.096979 5,-0.0025571,0.0434115,0.0052205,-0.0656782,0.0037329,0.0567584,0.0537 997,-0.0685565,0.0163997,-0.0710506,-0.0582447,0.0424866,-0.0375529,-0 .0024599,0.015493,-0.0197602,0.059324,-0.071416,0.0667409,-0.019911,0. 0687258,-0.0490968,0.047097,0.0544507,0.0002772,-0.0235364,-0.0453448, -0.0839023,-0.0625431,0.019236,-0.0093833,0.0192605,0.0733141,0.063584 3,-0.0613814,-0.0181333,-0.0601645,-0.0689959,-0.0370161,-0.0225624,0. 0330994,0.0164596,0.0879879,-0.0150394,0.0000415,-0.0067213,0.0247694, 0.0577026,-0.030666,0.0606726,-0.0979779\Polar=65.0096721,-6.221375,52 .9807184,4.8134356,-1.6377065,70.3283171\HyperPolar=22.4427888,7.80077 61,-23.9569749,-12.5312668,8.5991217,9.0669461,-7.279954,11.5571525,28 .0258335,-1.8288635\PG=C01 [X(C6H10)]\NImag=1\\0.32453333,0.13181224,0 .68313253,0.30285372,-0.11352460,0.56641619,-0.09561644,0.04166252,-0. 12357270,0.40817622,0.06303429,-0.25728005,0.13696078,0.04756701,0.767 66790,-0.04468886,0.07382176,-0.21747922,0.24648169,-0.02436634,0.5509 1619,0.00933355,-0.01676215,-0.02428970,-0.18921025,-0.05564376,-0.188 82835,0.42465810,-0.01630021,0.04098215,0.02902814,-0.03280010,-0.1649 1491,-0.02510038,0.10587261,0.68785013,-0.11023977,0.06280456,-0.01695 980,-0.10952329,-0.08718768,-0.21625067,0.33544525,-0.10676331,0.46157 379,-0.09617410,0.07065966,0.01414044,0.05799303,-0.01964672,0.1092808 8,0.03657664,-0.05873884,-0.13249065,0.39168950,0.01977984,-0.01151492 ,0.00041650,-0.01053223,0.00113685,-0.02781264,-0.01062726,-0.00632265 ,0.02933069,0.19489811,0.61446830,0.01018261,-0.01134599,-0.00203668,- 0.00844464,0.00302454,-0.03404790,-0.01559652,0.01735187,0.01436431,0. 28629029,-0.14724113,0.56792440,0.04438525,-0.03506813,-0.00795704,-0. 05145633,0.01886139,-0.03969341,-0.03974422,0.03233726,0.07654184,-0.2 3756743,-0.07407215,-0.18149119,0.55657513,-0.02112856,0.01400265,0.00 262894,0.03127084,-0.00188203,0.00990059,0.01520491,-0.01405028,-0.027 51875,-0.09151324,-0.12046191,-0.00625211,0.18632117,0.61291808,0.0948 6258,-0.06161374,-0.03330593,-0.03614167,0.01876888,-0.08335442,-0.027 19159,0.03444228,0.07887647,-0.08071033,-0.02056888,-0.21234650,0.1801 4386,-0.16781498,0.55726703,0.04637223,-0.04706927,-0.02211168,-0.0494 0981,0.02060186,-0.04245842,-0.01175008,0.02183373,0.04451136,0.040015 00,0.01424057,-0.03923938,-0.13420382,0.01908181,-0.11351960,0.4678116 8,-0.00349839,-0.01542264,0.00058927,0.00829459,-0.00529542,-0.0008879 6,-0.00315980,0.00368557,0.00346655,0.01007181,0.00898769,-0.00337551, 0.00016884,-0.21106761,0.15438585,0.14592722,0.64148388,-0.11276557,0. 07808710,0.01366870,0.07435332,-0.03400681,0.07978719,0.02675354,-0.03 899245,-0.10166117,-0.12272076,0.03589217,-0.01564679,-0.01315988,0.13 901736,-0.22510420,0.30269771,-0.17967658,0.46478631,-0.13208574,-0.05 855825,-0.13603834,-0.01232941,-0.00825504,-0.02191997,0.00179802,0.00 567346,0.00203764,0.00647792,-0.00173307,-0.00024655,-0.00291783,0.002 19447,-0.00522624,-0.00138102,0.00289385,0.01446654,0.14676080,-0.0610 9094,-0.09975761,-0.07799750,0.01509452,0.01324521,0.02554752,0.001496 54,-0.00388460,0.00256082,-0.00024137,-0.00012000,-0.00042121,-0.00002 385,-0.00002438,0.00038759,-0.00028404,-0.00183836,-0.00206961,0.05873 533,0.09694324,-0.14925324,-0.06764099,-0.24627222,-0.00445139,-0.0118 5370,-0.00591683,-0.00325974,0.00195554,-0.00293973,-0.00441286,0.0013 8885,0.00034851,0.00198907,-0.00162937,0.00377538,-0.00059089,-0.00224 040,-0.01039097,0.15368701,0.07866645,0.25750600,0.00896598,0.02137827 ,-0.00254114,-0.08033930,-0.08311568,-0.01753045,-0.00200041,-0.020196 77,-0.00020717,0.00129337,-0.00078294,-0.00022488,0.00080100,-0.001378 02,-0.00151121,0.00013284,-0.00079462,-0.00023981,-0.00277049,0.000382 66,0.00295035,0.07065487,-0.01017852,-0.02296049,-0.00195550,-0.074786 83,-0.33526511,-0.02202348,-0.00259165,-0.00758924,0.00158035,-0.00057 732,0.00040898,0.00002301,-0.00041550,-0.00000358,0.00051393,0.0000102 0,0.00036450,0.00020073,0.00093063,0.00131879,-0.00006800,0.08490931,0 .36178951,0.00704299,0.02281802,0.00445406,-0.01514668,-0.01607143,-0. 06535785,-0.01378439,-0.03316345,0.00004923,0.00028622,0.00065651,0.00 029944,-0.00123574,0.00120178,0.00046526,-0.00046170,0.00028931,0.0015 0447,0.00358555,-0.00088783,-0.00140237,0.02763436,0.02131194,0.061669 47,0.00149763,-0.00039444,-0.00017578,0.00122118,-0.00002263,-0.001423 56,0.00063371,0.00048663,-0.00031492,-0.01368120,-0.03170454,0.0011349 7,-0.13610825,-0.12693122,0.00978351,0.00663311,0.00583150,-0.00161193 ,-0.00019726,0.00007574,0.00015491,-0.00052960,0.00045280,0.00062103,0 .13979944,-0.00059111,0.00017909,0.00016163,-0.00098516,-0.00044174,0. 00079562,-0.00032713,-0.00014093,0.00010259,-0.00021363,-0.00112413,0. 00339998,-0.13526008,-0.27710948,0.03783749,-0.01170773,-0.01481224,-0 .00019919,0.00002648,-0.00002550,0.00012528,0.00040416,0.00024224,-0.0 0026474,0.14956000,0.28968585,-0.00027808,-0.00064811,0.00032506,-0.00 169905,0.00010777,0.00048324,-0.00050180,0.00019023,0.00150902,-0.0114 6087,-0.02007517,0.00526486,0.00739970,0.03188545,-0.06774453,0.014977 00,0.03324623,-0.00136130,0.00006003,-0.00004856,-0.00011286,0.0006071 1,-0.00029950,-0.00036150,-0.00327503,-0.04552645,0.06462858,-0.013063 07,0.01616190,0.00675967,0.00634058,-0.00282754,0.00797912,0.00158951, -0.00381017,-0.00891537,-0.01152539,0.00395153,0.00325318,0.01057994,0 .00004463,0.01147511,-0.08584195,-0.10107698,-0.01959853,0.00006033,0. 00012948,0.00038144,0.00038994,-0.00007318,-0.00011626,0.00433382,-0.0 0229696,-0.00359437,0.09323951,0.00474590,-0.01107890,-0.00294429,-0.0 0291336,0.00243104,-0.00393051,-0.00064730,0.00152358,0.00468442,0.005 51890,-0.00045710,-0.00254140,-0.01275221,-0.01326739,-0.00665403,-0.1 0930434,-0.33156878,0.03292607,0.00030903,0.00013977,-0.00012520,-0.00 000675,0.00017209,-0.00029648,-0.00059723,0.00124316,0.00358825,0.1148 0551,0.34983505,0.00971039,-0.01276575,-0.00594766,-0.00461461,0.00251 981,-0.00525232,-0.00078637,0.00260822,0.00643638,0.00955324,-0.002743 69,-0.00124922,0.00895144,0.03816838,-0.00655415,-0.01295660,0.0153690 2,-0.04826970,0.00001781,-0.00018878,-0.00018941,-0.00027741,0.0000492 4,-0.00005529,-0.00430440,0.00539894,-0.00223810,-0.00042698,-0.027121 73,0.06047234,-0.01087927,0.00165476,-0.00211296,0.00249115,-0.0018245 1,0.00322717,0.00088678,-0.00108402,-0.00425117,-0.00137158,-0.0007545 9,-0.00222269,0.00488301,-0.00436968,0.00681016,-0.26006290,-0.0563031 9,-0.15838735,0.00118486,0.00041787,0.00031620,-0.00007273,0.00021137, 0.00008902,-0.00148939,0.00249374,0.00189082,-0.00659602,-0.00036943,- 0.00536543,0.27220977,0.00858809,-0.00335023,0.00150297,-0.00233671,0. 00172899,-0.00351293,-0.00141130,0.00124418,0.00448541,0.00295016,-0.0 0100769,0.00445190,0.01568617,0.00775377,0.00560706,-0.05954575,-0.075 60147,-0.02073552,-0.00062838,0.00051551,0.00055624,0.00000788,-0.0001 0327,-0.00005157,0.00216338,-0.00044338,-0.00211331,-0.02741364,-0.002 43782,-0.01846435,0.06019144,0.07028044,0.01094243,-0.00277948,0.00061 919,-0.00253248,0.00174192,-0.00338696,-0.00070562,0.00129456,0.004575 45,0.00332639,0.00561708,-0.00264704,-0.03379782,-0.00846273,-0.017637 81,-0.14209367,-0.02424358,-0.14245122,-0.00021823,-0.00008580,0.00112 356,0.00007635,-0.00004253,-0.00015962,0.00299426,-0.00189160,-0.00092 130,0.00290839,0.00109934,0.00273494,0.15936252,0.02732776,0.15871983, -0.08512229,-0.12589815,-0.00407362,0.00450833,0.02602059,-0.01203054, -0.00399844,0.00417181,0.01065846,0.00884525,-0.00126932,-0.00008162,- 0.00412821,0.00277429,-0.00818509,-0.01470739,-0.00546355,0.01506844,- 0.00493031,-0.01603317,0.00307055,0.00264470,0.00233837,-0.00595624,-0 .00008915,0.00004836,-0.00033143,0.00060582,-0.00039426,0.00053266,-0. 00027157,0.00008661,0.00011932,0.09711546,-0.11094209,-0.31981939,0.02 705439,-0.00920792,-0.02531152,0.00322611,0.00145119,-0.00024867,-0.00 529382,-0.00347223,0.00018487,0.00034460,0.00210109,-0.00022584,0.0030 7649,0.00495441,-0.00111833,-0.00623204,-0.00244791,-0.00695625,0.0021 4770,0.00058742,-0.00103191,0.00429141,-0.00020958,0.00030546,0.000152 93,0.00240232,0.00252457,-0.00149155,0.00024069,0.00025685,0.00017610, 0.11381534,0.34994210,-0.01430259,0.03663240,-0.06073880,0.01609534,0. 01535306,0.01156159,0.00497320,-0.00372402,-0.00898457,-0.00872234,0.0 0128248,0.00051934,0.00481327,-0.00247374,0.00787334,0.01264979,0.0047 7290,-0.01426388,-0.01031517,-0.02646779,0.00558766,-0.00521890,0.0025 4147,0.00172609,-0.00006818,0.00003432,0.00029043,0.00032809,0.0009587 7,0.00044388,0.00030509,-0.00015594,0.00002541,0.00030043,-0.02808255, 0.05648936,-0.00237973,0.00181907,-0.00483712,0.00048438,0.01226678,-0 .00013959,-0.10753896,0.08553311,-0.09747765,-0.01189999,0.00732707,-0 .00261655,0.00419185,-0.00057225,0.00467355,0.00220092,-0.00028851,-0. 00613568,0.00027726,0.00094139,-0.00087104,-0.00316131,0.00058063,0.00 285082,-0.00019541,-0.00010744,0.00010322,-0.00053508,0.00036201,0.000 46028,-0.00037230,0.00028439,0.00031574,0.00022102,0.00054361,-0.00055 568,0.10828435,-0.00169656,-0.00039198,-0.00149535,-0.00904693,0.01263 955,-0.00977603,0.08942980,-0.22168699,0.13094322,0.00094896,-0.002420 44,0.00060237,-0.00035646,0.00007651,-0.00005823,0.00022001,-0.0001972 9,0.00018606,-0.00004605,0.00032406,-0.00059723,0.00094790,0.00129528, -0.00002165,0.00009527,0.00002002,-0.00003750,-0.00007736,0.00007968,- 0.00002699,0.00012387,-0.00000482,-0.00008677,-0.00004681,0.00021012,- 0.00033562,-0.09611349,0.22714871,-0.00174143,-0.00638740,-0.00225458, -0.01702543,0.02908009,-0.01812495,-0.08387238,0.12156146,-0.14888964, 0.00970583,-0.00605586,0.00071012,-0.00311488,0.00052766,-0.00343518,- 0.00139690,-0.00019458,0.00470278,-0.00102615,0.00084664,-0.00051584,0 .00343430,-0.00097062,-0.00098805,0.00008046,-0.00003126,-0.00016023,0 .00036357,-0.00025920,-0.00033762,0.00027733,-0.00018401,-0.00025902,- 0.00005948,-0.00037490,0.00057014,0.09399031,-0.13567229,0.16577697,-0 .01020163,0.00664767,0.00398132,0.00417943,-0.01870539,0.01324565,-0.1 1155245,-0.13400022,-0.03146503,-0.02208619,-0.00383428,0.00718538,0.0 0719064,-0.00182962,0.00821195,0.00359029,0.00105176,-0.00952775,0.000 90904,0.00026170,-0.00036139,0.00395386,-0.00097455,-0.00514273,0.0003 1320,-0.00007028,0.00013249,-0.00144168,0.00081723,0.00078277,-0.00034 005,0.00054535,0.00041830,0.00051966,-0.00025805,-0.00144720,0.0096423 4,0.01510140,0.00053171,0.11479945,0.00531714,-0.00179358,-0.00068637, -0.00672465,-0.00834058,-0.00360641,-0.12525537,-0.30660261,0.00318379 ,0.00783749,-0.00174196,-0.00317583,-0.00231092,0.00156950,-0.00332096 ,-0.00177572,-0.00058128,0.00355673,0.00026963,0.00008593,-0.00025178, -0.00272789,0.00141270,0.00006010,-0.00014810,0.00026382,0.00027865,0. 00058509,-0.00016330,-0.00026902,0.00010621,-0.00011858,-0.00009631,-0 .00115416,0.00141753,0.00063327,-0.01191507,-0.01797150,-0.00191617,0. 13548129,0.32975114,0.00850711,-0.00515126,-0.00123650,-0.02153400,-0. 03234688,-0.00508046,-0.01445264,0.01054317,-0.04752537,0.01592631,0.0 0160520,-0.00626147,-0.00511684,0.00140426,-0.00524084,-0.00232675,-0. 00097603,0.00654047,0.00030606,0.00013655,0.00000631,-0.00688303,-0.00 069422,-0.00202768,-0.00022686,0.00015732,-0.00007029,0.00072680,-0.00 041063,-0.00051304,0.00033207,-0.00033304,-0.00033439,-0.00040758,0.00 147085,0.00046859,0.01007332,0.01710096,0.00203025,0.01356891,0.006831 46,0.05899630,0.00651987,-0.00548277,-0.00019985,-0.00454074,0.0014371 8,-0.00771827,-0.00695548,0.01231479,0.01431758,-0.09182824,-0.1173510 5,-0.01765189,-0.01980274,-0.03272371,-0.00890723,-0.00455032,0.001063 07,0.01106558,-0.00050847,0.00001553,0.00037175,0.00019332,0.00005136, -0.00033935,-0.00095879,-0.00285754,-0.00706657,0.00165416,0.00081486, -0.00139892,-0.00003110,0.00032260,0.00022948,-0.00080947,0.00032916,0 .00089574,-0.00015131,0.00034641,-0.00005607,0.00063272,0.00245026,0.0 0135754,0.11770913,-0.00361525,0.00259129,-0.00019612,0.00267750,0.000 22925,0.00408151,0.00164106,-0.00927432,-0.00689307,-0.13282461,-0.314 67106,-0.00412033,0.00332091,-0.00170766,0.00697333,0.00354684,0.00037 074,-0.00452082,0.00037108,0.00003458,-0.00023489,0.00032069,0.0000226 1,0.00014089,-0.00105299,0.00249913,0.00137500,-0.00010556,0.00023448, -0.00070283,-0.00028628,0.00049847,0.00030780,0.00053574,-0.00004947,- 0.00051788,0.00020459,0.00012867,-0.00021474,-0.00039057,0.00249958,0. 00056670,0.13358761,0.33086579,-0.00688909,0.00547494,0.00043829,0.005 20587,-0.00154378,0.00783079,0.00504462,-0.01285759,-0.01385979,-0.031 07718,-0.00350067,-0.05918121,0.00027005,-0.02123551,0.01226880,0.0059 2500,-0.00142345,-0.00905211,0.00050254,0.00010097,-0.00031912,-0.0000 8211,0.00003511,0.00029081,-0.00535358,0.00206858,0.00179856,-0.001470 15,0.00061365,0.00051715,-0.00011762,0.00063208,0.00053390,0.00096534, -0.00034596,-0.00125907,0.00031835,-0.00012421,0.00003333,-0.00046051, -0.00101164,0.00044196,0.01472791,0.00680383,0.05497201,0.00391445,-0. 00256293,0.00017481,-0.00249200,0.00025218,-0.00378309,-0.00272604,-0. 00129306,0.01137288,-0.05675658,0.01246432,-0.04023055,-0.00267797,0.0 2355419,-0.03456776,-0.00484878,-0.00471761,-0.00025787,-0.00034769,0. 00012260,0.00027927,-0.00015606,0.00011288,0.00007310,-0.00118306,0.00 188434,0.00303682,0.00020957,-0.00038857,0.00012212,-0.00016865,0.0005 0972,-0.00134536,-0.00040341,0.00011254,0.00026910,0.00093196,0.000170 03,-0.00009079,-0.00010863,-0.00003522,0.00014957,0.00342746,-0.007930 77,0.01249054,0.06338544,-0.00423588,0.00248208,0.00045711,0.00276691, -0.00034743,0.00364359,0.00132962,-0.00057040,-0.00948577,0.01434289,- 0.16534485,0.14927525,0.00146247,0.00347965,-0.00196210,-0.00072982,0. 00261106,-0.00343321,0.00026474,-0.00000039,-0.00019850,0.00006438,-0. 00007309,-0.00001282,0.00239540,-0.00034138,-0.00207593,-0.00039909,0. 00078987,-0.00033892,-0.00044824,0.00078905,0.00012423,0.00046832,-0.0 0008009,-0.00045113,-0.00086587,0.00075044,0.00024519,0.00015658,0.000 31319,0.00009558,0.00568223,-0.01427208,0.02631364,-0.02225464,0.16981 436,-0.00394323,0.00221854,0.00030989,0.00254971,-0.00018022,0.0036725 9,0.00105250,0.00162572,-0.01031390,-0.05691462,0.15180858,-0.25601417 ,0.00545756,0.01065276,-0.00580270,-0.00360528,0.00089895,-0.00278858, 0.00032748,-0.00007946,-0.00028806,0.00001364,-0.00020194,-0.00010646, 0.00198510,-0.00216851,-0.00132963,-0.00005372,0.00041296,0.00000184,- 0.00015316,0.00098725,-0.00053492,0.00041038,-0.00011979,-0.00030951,- 0.00015229,-0.00060074,0.00114152,0.00034614,-0.00020950,-0.00019387,0 .00037258,-0.00284840,0.00454572,0.05230721,-0.16219619,0.26801024\\-0 .00000006,0.,0.,0.00000007,0.,0.,0.,-0.00000002,0.,-0.00000001,-0.0000 0002,0.,-0.00000002,0.00000003,0.00000004,0.00000001,0.,-0.00000002,0. ,0.,0.,0.00000002,0.,0.,-0.00000001,0.00000001,0.,0.00000001,0.,0.,0., 0.,0.,0.,0.00000001,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\\\@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 9 minutes 5.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 16:38:23 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.8591625362,-0.1537038214,4.054959472 C,0,-6.5391031553,0.7675743391,3.2820968804 C,0,-7.2254552325,0.3934956482,2.1430730915 C,0,-5.6783378076,-0.3020316718,0.8383897223 C,0,-4.5295729849,-0.1358354231,1.5874607144 C,0,-4.3120444967,-0.8492290676,2.7502763807 H,0,-5.2834401649,0.1814662353,4.8973016756 H,0,-6.2470430436,1.7999247094,3.368849966 H,0,-3.9811919819,0.7812826176,1.4580572398 H,0,-4.6749402884,-1.8582515579,2.8149934656 H,0,-3.4380834703,-0.6481345844,3.3411137092 H,0,-6.2598445034,-1.1457392217,4.1515397977 H,0,-7.6888168216,1.1448186046,1.5313987728 H,0,-7.7106491994,-0.5646926966,2.1213945595 H,0,-6.1257462226,-1.2772070513,0.7848479811 H,0,-5.8434616279,0.3152135761,-0.0247893024 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3855 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6393 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8535 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0732 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3939 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6862 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6842 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4503 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4503 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3855 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6393 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8535 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0732 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3939 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6862 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3855 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3939 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0732 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8535 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6393 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6862 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6842 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4503 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4503 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3855 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3939 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0732 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8535 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6393 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6862 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7528 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8507 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0094 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4059 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4345 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.962 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1315 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3718 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.372 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4966 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0001 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1313 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0001 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4968 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7527 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0094 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4346 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8508 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4058 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9619 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1314 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3719 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3718 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4967 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0001 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1315 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4966 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7528 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8507 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4345 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.962 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0094 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4059 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7527 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4346 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0094 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8508 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9619 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4058 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 -5.859163 -0.153704 4.054959 2 6 0 -6.539103 0.767574 3.282097 3 6 0 -7.225455 0.393496 2.143073 4 6 0 -5.678338 -0.302032 0.838390 5 6 0 -4.529573 -0.135835 1.587461 6 6 0 -4.312044 -0.849229 2.750276 7 1 0 -5.283440 0.181466 4.897302 8 1 0 -6.247043 1.799925 3.368850 9 1 0 -3.981192 0.781283 1.458057 10 1 0 -4.674940 -1.858252 2.814993 11 1 0 -3.438083 -0.648135 3.341114 12 1 0 -6.259845 -1.145739 4.151540 13 1 0 -7.688817 1.144819 1.531399 14 1 0 -7.710649 -0.564693 2.121395 15 1 0 -6.125746 -1.277207 0.784848 16 1 0 -5.843462 0.315214 -0.024789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381445 0.000000 3 C 2.412777 1.381445 0.000000 4 C 3.225061 2.802977 2.139983 0.000000 5 C 2.802977 2.779596 2.802977 1.381445 0.000000 6 C 2.139983 2.802976 3.225062 2.412777 1.381445 7 H 1.073935 2.128168 3.376708 4.106639 3.409405 8 H 2.106623 1.076370 2.106623 3.338394 3.141690 9 H 3.338394 3.141690 3.338393 2.106623 1.076370 10 H 2.417722 3.253959 3.467992 2.708429 2.120067 11 H 2.572093 3.409404 4.106638 3.376708 2.128168 12 H 1.074248 2.120067 2.708429 3.467990 3.253959 13 H 3.376708 2.128168 1.073935 2.572093 3.409405 14 H 2.708429 2.120067 1.074248 2.417722 3.253959 15 H 3.467990 3.253959 2.417723 1.074248 2.120067 16 H 4.106639 3.409405 2.572093 1.073935 2.128168 6 7 8 9 10 6 C 0.000000 7 H 2.572093 0.000000 8 H 3.338393 2.425717 0.000000 9 H 2.106623 3.726128 3.134141 0.000000 10 H 1.074248 2.977705 4.020015 3.047901 0.000000 11 H 1.073935 2.552509 3.726126 2.425717 1.808591 12 H 2.417723 1.808591 3.047901 4.020015 2.192248 13 H 4.106639 4.247727 2.425717 3.726127 4.444041 14 H 3.467992 3.762148 3.047901 4.020015 3.371929 15 H 2.708429 4.444039 4.020015 3.047901 2.562019 16 H 3.376708 4.955653 3.726128 2.425717 3.762148 11 12 13 14 15 11 H 0.000000 12 H 2.977707 0.000000 13 H 4.955652 3.762148 0.000000 14 H 4.444040 2.562019 1.808591 0.000000 15 H 3.762148 3.371925 2.977707 2.192248 0.000000 16 H 4.247727 4.444039 2.552509 2.977705 1.808591 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 -1.069991 1.206389 0.178348 2 6 0 -1.389798 0.000001 -0.413885 3 6 0 -1.069992 -1.206388 0.178347 4 6 0 1.069991 -1.206389 0.178348 5 6 0 1.389798 -0.000001 -0.413885 6 6 0 1.069992 1.206388 0.178347 7 1 0 -1.276254 2.123864 -0.340333 8 1 0 -1.567071 0.000001 -1.475557 9 1 0 1.567071 -0.000001 -1.475557 10 1 0 1.096125 1.281010 1.249681 11 1 0 1.276255 2.123863 -0.340335 12 1 0 -1.096123 1.281009 1.249683 13 1 0 -1.276255 -2.123863 -0.340335 14 1 0 -1.096125 -1.281010 1.249681 15 1 0 1.096123 -1.281009 1.249682 16 1 0 1.276254 -2.123864 -0.340333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349388 3.7587348 2.3801746 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 228.8317893593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602802490 A.U. after 1 cycles Convg = 0.1342D-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= 2.95D+01 4.04D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.05D-13 3.04D-07. Inverted reduced A of dimension 30 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= 7.60D-02 1.40D-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= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.91D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31745 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61230 1.78588 Alpha virt. eigenvalues -- 1.84859 1.86657 1.97391 2.11065 2.63466 Alpha virt. eigenvalues -- 2.69569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342117 0.439227 -0.105803 -0.020010 -0.032993 0.081180 2 C 0.439227 5.281977 0.439227 -0.032993 -0.086029 -0.032993 3 C -0.105803 0.439227 5.342117 0.081179 -0.032993 -0.020010 4 C -0.020010 -0.032993 0.081179 5.342117 0.439227 -0.105803 5 C -0.032993 -0.086029 -0.032993 0.439227 5.281977 0.439227 6 C 0.081180 -0.032993 -0.020010 -0.105803 0.439227 5.342117 7 H 0.392459 -0.044228 0.003247 0.000120 0.000417 -0.009492 8 H -0.043470 0.407757 -0.043470 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043470 0.407757 -0.043470 10 H -0.016284 -0.000075 0.000332 0.000909 -0.054304 0.395188 11 H -0.009492 0.000417 0.000120 0.003247 -0.044228 0.392459 12 H 0.395188 -0.054304 0.000909 0.000332 -0.000075 -0.016284 13 H 0.003247 -0.044228 0.392459 -0.009492 0.000417 0.000120 14 H 0.000909 -0.054304 0.395188 -0.016284 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016284 0.395188 -0.054304 0.000909 16 H 0.000120 0.000417 -0.009492 0.392459 -0.044228 0.003247 7 8 9 10 11 12 1 C 0.392459 -0.043470 0.000474 -0.016284 -0.009492 0.395188 2 C -0.044228 0.407757 -0.000293 -0.000075 0.000417 -0.054304 3 C 0.003247 -0.043470 0.000474 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043470 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407757 -0.054304 -0.044228 -0.000075 6 C -0.009492 0.000474 -0.043470 0.395188 0.392459 -0.016284 7 H 0.468337 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469750 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469750 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477432 -0.023485 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023485 0.468337 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001575 0.000226 0.477432 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044228 -0.054304 -0.000075 0.000417 3 C 0.392459 0.395188 -0.016284 -0.009492 4 C -0.009492 -0.016284 0.395188 0.392459 5 C 0.000417 -0.000075 -0.054304 -0.044228 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468337 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477432 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477432 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468337 Mulliken atomic charges: 1 1 C -0.427201 2 C -0.219501 3 C -0.427201 4 C -0.427201 5 C -0.219501 6 C -0.427201 7 H 0.214948 8 H 0.208755 9 H 0.208755 10 H 0.217625 11 H 0.214948 12 H 0.217625 13 H 0.214948 14 H 0.217625 15 H 0.217625 16 H 0.214949 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010746 3 C 0.005373 4 C 0.005373 5 C -0.010746 6 C 0.005373 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064398 2 C -0.168905 3 C 0.064397 4 C 0.064398 5 C -0.168905 6 C 0.064397 7 H 0.004926 8 H 0.022892 9 H 0.022892 10 H 0.003683 11 H 0.004926 12 H 0.003683 13 H 0.004926 14 H 0.003683 15 H 0.003683 16 H 0.004927 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073007 2 C -0.146013 3 C 0.073006 4 C 0.073007 5 C -0.146013 6 C 0.073007 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8230 YY= -35.7149 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1788 ZZ= 2.7505 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4130 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2483 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4207 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1820 YYYY= -307.7763 ZZZZ= -89.1393 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4723 XXZZ= -75.9979 YYZZ= -68.2309 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288317893593D+02 E-N=-9.960091716403D+02 KE= 2.312135946493D+02 Exact polarizability: 63.747 0.000 74.237 0.000 0.000 50.334 Approx polarizability: 59.558 0.000 74.157 0.000 0.000 47.595 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 --- -839.9768 -0.1108 -0.0967 -0.0605 0.0004 0.0006 Low frequencies --- 0.0007 155.2766 381.9882 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.9768 155.2766 381.9882 Red. masses -- 8.4533 2.2249 5.3916 Frc consts -- 3.5141 0.0316 0.4635 IR Inten -- 1.6193 0.0000 0.0608 Raman Activ -- 27.0068 0.1941 42.0852 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2217 441.8596 459.2523 Red. masses -- 4.5464 2.1411 2.1544 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2187 0.0034 Raman Activ -- 21.0826 18.1778 1.7881 Depolar (P) -- 0.7500 0.7500 0.1177 Depolar (U) -- 0.8571 0.8571 0.2106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 14 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 7 8 9 A A A Frequencies -- 459.7768 494.2071 858.4664 Red. masses -- 1.7179 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7658 0.0414 0.1264 Raman Activ -- 0.6452 8.2018 5.1425 Depolar (P) -- 0.7500 0.1990 0.7301 Depolar (U) -- 0.8571 0.3319 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.03 -0.05 0.09 -0.02 0.00 0.03 -0.01 2 6 0.03 0.00 0.12 0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.01 -0.09 -0.03 -0.05 -0.09 -0.02 0.00 -0.03 -0.01 4 6 -0.02 0.09 0.03 0.05 -0.09 -0.02 0.00 -0.03 -0.01 5 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.02 -0.09 0.03 0.05 0.09 -0.02 0.00 0.03 -0.01 7 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 0.13 0.00 0.10 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 -0.09 -0.36 0.05 0.12 0.32 -0.04 -0.21 -0.08 0.00 11 1 0.03 0.04 0.28 -0.01 -0.03 -0.25 0.38 0.03 0.13 12 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 0.21 -0.08 0.00 13 1 0.03 0.04 -0.28 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 -0.09 -0.36 -0.05 -0.12 -0.32 -0.04 0.21 0.08 0.00 15 1 -0.09 0.36 0.05 0.12 -0.32 -0.04 -0.21 0.08 0.00 16 1 0.03 -0.04 0.28 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.4351 872.0668 886.0747 Red. masses -- 1.2603 1.4578 1.0881 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8899 71.8210 7.4147 Raman Activ -- 1.1334 6.2472 0.6269 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 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.02 11 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 13 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 15 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2517 1085.2486 1105.8384 Red. masses -- 1.2295 1.0423 1.8281 Frc consts -- 0.6975 0.7233 1.3171 IR Inten -- 0.0000 0.0000 2.6492 Raman Activ -- 0.7790 3.8296 7.1459 Depolar (P) -- 0.7500 0.7500 0.0479 Depolar (U) -- 0.8571 0.8571 0.0913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3068 1131.1395 1160.7073 Red. masses -- 1.0766 1.9131 1.2594 Frc consts -- 0.7947 1.4422 0.9997 IR Inten -- 0.2040 26.4745 0.1531 Raman Activ -- 0.0001 0.1135 19.2997 Depolar (P) -- 0.7500 0.7500 0.3201 Depolar (U) -- 0.8571 0.8571 0.4849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5785 1188.2198 1198.1735 Red. masses -- 1.2211 1.2189 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.5111 0.0000 0.0000 Raman Activ -- 2.9767 5.4192 6.9397 Depolar (P) -- 0.7500 0.1497 0.7500 Depolar (U) -- 0.8571 0.2604 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.06 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4930 1396.5621 1403.1188 Red. masses -- 1.2707 1.4488 2.0928 Frc consts -- 1.1115 1.6648 2.4275 IR Inten -- 20.3649 3.5400 2.1048 Raman Activ -- 3.2419 7.0421 2.6145 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 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6736 1423.6112 1583.0292 Red. masses -- 1.8757 1.3468 1.3352 Frc consts -- 2.2211 1.6081 1.9713 IR Inten -- 0.1061 0.0000 10.4167 Raman Activ -- 9.9355 8.8624 0.0175 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7701 1671.4534 1687.0939 Red. masses -- 1.1983 1.2691 1.5068 Frc consts -- 1.8068 2.0889 2.5269 IR Inten -- 0.0000 0.5774 0.0557 Raman Activ -- 9.3342 3.5412 23.4326 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 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.07 0.02 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.07 0.02 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.08 -0.27 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.09 -0.34 0.05 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.08 -0.27 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.09 -0.34 0.05 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.08 0.27 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.09 -0.34 -0.05 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.09 -0.34 -0.05 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.08 0.27 31 32 33 A A A Frequencies -- 1687.1693 1747.5878 3302.0158 Red. masses -- 1.2401 2.8548 1.0709 Frc consts -- 2.0798 5.1369 6.8794 IR Inten -- 8.4667 0.0000 0.3765 Raman Activ -- 10.5311 22.2300 20.5972 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 -0.01 -0.06 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.02 0.00 0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 -0.01 0.06 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.01 0.06 -0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 0.00 0.03 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 -0.06 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 0.01 0.16 0.33 0.01 0.00 -0.20 0.05 -0.22 0.13 8 1 0.00 0.00 0.04 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 0.00 0.04 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 0.07 0.32 -0.06 0.01 0.30 -0.08 0.00 0.01 0.19 11 1 -0.01 0.16 0.33 0.01 0.00 0.20 0.05 0.22 -0.13 12 1 -0.07 0.32 -0.06 0.01 -0.30 0.08 0.00 -0.01 -0.19 13 1 0.01 -0.16 0.33 -0.01 0.00 0.20 0.05 0.22 0.13 14 1 -0.07 -0.32 -0.06 -0.01 -0.30 -0.08 0.00 0.01 -0.19 15 1 0.07 -0.32 -0.06 -0.01 0.30 0.08 0.00 -0.01 0.19 16 1 -0.01 -0.16 0.33 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8393 3307.3163 3308.9547 Red. masses -- 1.0590 1.0816 1.0755 Frc consts -- 6.8062 6.9703 6.9378 IR Inten -- 0.0000 27.4529 31.1090 Raman Activ -- 26.9746 77.5847 2.1964 Depolar (P) -- 0.7500 0.7015 0.7500 Depolar (U) -- 0.8571 0.8246 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 8 1 0.00 0.00 0.00 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4748 3324.6103 3379.7697 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9317 7.5044 IR Inten -- 30.9335 1.1084 0.0000 Raman Activ -- 0.2698 361.9231 23.5091 Depolar (P) -- 0.7500 0.0785 0.7500 Depolar (U) -- 0.8571 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.34 0.19 14 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 15 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8709 3396.8095 3403.6350 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6028 IR Inten -- 1.5813 12.5587 40.1075 Raman Activ -- 36.0688 92.0748 97.7712 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96374 480.14593 758.23899 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53494 3.75873 2.38017 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.9 (Joules/Mol) 95.30233 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.41 549.60 568.64 635.74 660.76 (Kelvin) 661.52 711.05 1235.14 1245.17 1254.71 1274.86 1411.80 1561.43 1591.05 1610.43 1627.46 1670.00 1672.69 1709.58 1723.90 1753.14 2009.34 2018.77 2039.71 2048.26 2277.62 2301.71 2404.85 2427.35 2427.46 2514.39 4750.86 4752.04 4758.48 4760.84 4773.10 4783.37 4862.73 4868.63 4887.25 4897.07 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257589D-56 -56.589072 -130.301154 Total V=0 0.185325D+14 13.267935 30.550550 Vib (Bot) 0.646804D-69 -69.189227 -159.314084 Vib (Bot) 1 0.130384D+01 0.115223 0.265311 Vib (Bot) 2 0.472669D+00 -0.325443 -0.749360 Vib (Bot) 3 0.452550D+00 -0.344333 -0.792857 Vib (Bot) 4 0.390656D+00 -0.408206 -0.939929 Vib (Bot) 5 0.370588D+00 -0.431109 -0.992665 Vib (Bot) 6 0.370004D+00 -0.431793 -0.994240 Vib (Bot) 7 0.334265D+00 -0.475909 -1.095821 Vib (V=0) 0.465350D+01 0.667780 1.537620 Vib (V=0) 1 0.189642D+01 0.277934 0.639968 Vib (V=0) 2 0.118805D+01 0.074835 0.172315 Vib (V=0) 3 0.117439D+01 0.069812 0.160749 Vib (V=0) 4 0.113452D+01 0.054811 0.126207 Vib (V=0) 5 0.112236D+01 0.050133 0.115436 Vib (V=0) 6 0.112202D+01 0.049999 0.115127 Vib (V=0) 7 0.110144D+01 0.041962 0.096621 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136257D+06 5.134358 11.822296 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000062 -0.000000001 0.000000000 2 6 -0.000000073 -0.000000003 -0.000000004 3 6 -0.000000012 0.000000022 0.000000016 4 6 0.000000023 0.000000024 -0.000000001 5 6 0.000000017 -0.000000040 -0.000000041 6 6 -0.000000019 0.000000005 0.000000032 7 1 0.000000005 0.000000003 0.000000005 8 1 -0.000000017 -0.000000004 0.000000008 9 1 0.000000010 -0.000000007 -0.000000010 10 1 -0.000000010 0.000000003 0.000000004 11 1 0.000000004 0.000000000 0.000000002 12 1 0.000000006 -0.000000008 0.000000004 13 1 0.000000001 0.000000000 -0.000000006 14 1 0.000000010 0.000000001 -0.000000008 15 1 -0.000000007 -0.000000002 0.000000003 16 1 -0.000000001 0.000000007 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000073 RMS 0.000000019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000043 RMS 0.000000013 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 --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07537 Eigenvalues --- 0.08519 0.08741 0.10154 0.13075 0.13196 Eigenvalues --- 0.14246 0.16302 0.22101 0.38563 0.38612 Eigenvalues --- 0.38964 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40264 0.48020 Eigenvalues --- 0.48505 0.57777 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.55521 -0.55521 -0.14997 -0.14997 0.14997 R10 D41 D21 D6 D34 1 0.14997 -0.11744 0.11744 0.11744 -0.11744 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R2 4.04398 0.00000 0.00000 0.00000 0.00000 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04398 0.00000 0.00000 0.00000 0.00000 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A3 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A4 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A5 1.59513 0.00000 0.00000 0.00000 0.00000 1.59512 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A8 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A9 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A10 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A11 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A12 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A13 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A14 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A17 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A18 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A19 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A20 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A21 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A22 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A23 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A24 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A27 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A28 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A29 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D2 -1.63800 0.00000 0.00000 0.00000 0.00000 -1.63801 D3 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D4 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D5 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D6 2.91404 0.00000 0.00000 0.00000 0.00000 2.91403 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D9 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D10 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D11 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D16 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D17 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D18 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D19 1.63801 0.00000 0.00000 0.00000 0.00000 1.63801 D20 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 D21 -2.91404 0.00000 0.00000 0.00000 0.00000 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D24 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D25 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D26 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D31 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D32 -1.63800 0.00000 0.00000 0.00000 0.00000 -1.63801 D33 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D34 2.91404 0.00000 0.00000 0.00000 0.00000 2.91404 D35 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D36 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D37 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D38 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D39 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07194 D40 1.63801 0.00000 0.00000 0.00000 0.00000 1.63801 D41 -2.91403 0.00000 0.00000 0.00000 0.00000 -2.91403 D42 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.356782D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3855 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6393 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8535 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0732 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3939 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6862 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6842 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4503 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4503 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3855 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6393 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8535 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0732 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3939 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6862 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3855 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3939 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0732 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8535 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6393 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6862 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6842 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4503 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4503 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3855 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3939 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0732 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8535 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6393 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6862 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7528 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8507 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0094 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4059 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4345 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.962 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1315 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3718 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.372 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4966 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1313 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0001 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4968 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7527 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0094 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4346 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8508 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4058 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9619 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1314 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3719 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3718 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4967 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1315 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0001 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4966 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7528 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8507 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4345 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.962 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0094 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4059 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7527 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4346 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0094 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8508 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9619 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4058 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-37-2\Freq\RHF\3-21G\C6H10\SCAN-USER-1\12-Mar-2013\0\\# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq\\Title C ard Required\\0,1\C,-5.8591625362,-0.1537038214,4.054959472\C,-6.53910 31553,0.7675743391,3.2820968804\C,-7.2254552325,0.3934956482,2.1430730 915\C,-5.6783378076,-0.3020316718,0.8383897223\C,-4.5295729849,-0.1358 354231,1.5874607144\C,-4.3120444967,-0.8492290676,2.7502763807\H,-5.28 34401649,0.1814662353,4.8973016756\H,-6.2470430436,1.7999247094,3.3688 49966\H,-3.9811919819,0.7812826176,1.4580572398\H,-4.6749402884,-1.858 2515579,2.8149934656\H,-3.4380834703,-0.6481345844,3.3411137092\H,-6.2 598445034,-1.1457392217,4.1515397977\H,-7.6888168216,1.1448186046,1.53 13987728\H,-7.7106491994,-0.5646926966,2.1213945595\H,-6.1257462226,-1 .2772070513,0.7848479811\H,-5.8434616279,0.3152135761,-0.0247893024\\V ersion=EM64L-G09RevC.01\State=1-A\HF=-231.6028025\RMSD=1.342e-09\RMSF= 1.914e-08\ZeroPoint=0.1518739\Thermal=0.1575029\Dipole=-0.0246632,-0.0 57208,0.0012517\DipoleDeriv=0.0987557,-0.0217585,-0.0845793,0.1506384, 0.0021661,-0.0538893,0.0391901,0.0406516,0.0922707,-0.3711552,0.223817 1,0.2778964,0.0155988,0.1222446,0.0444264,0.2183018,-0.1043728,-0.2578 052,0.1166941,-0.0748696,-0.0181832,0.0985584,0.0414176,-0.1433046,-0. 0429737,0.0092919,0.0350799,-0.01693,0.0400739,-0.018668,-0.1291221,0. 1191064,0.0995762,0.0038669,-0.0580384,0.0910162,-0.223871,0.1533111,0 .1524624,0.3615294,-0.0313432,-0.2467449,0.2120559,-0.0979452,-0.25150 2,0.0659689,0.0535266,0.0892741,-0.1231022,0.0980106,0.1112287,-0.0322 39,0.0217057,0.0292128,0.0637045,-0.0299429,-0.043411,-0.0394341,0.044 9757,-0.0442875,-0.066324,-0.024141,-0.0939008,0.1069711,-0.0960258,-0 .0756131,-0.0134338,-0.1215013,-0.0365147,-0.0519745,0.022508,0.083206 7,0.039675,-0.0763562,-0.0218916,-0.1589482,-0.0513252,0.0875595,-0.04 553,0.0285367,0.0803267,0.0196887,-0.0662729,-0.0418542,-0.0046296,-0. 0822376,0.0255947,-0.0194339,0.000401,0.073597,-0.0853906,0.0036867,-0 .0969795,-0.0025571,0.0434115,0.0052205,-0.0656782,0.0037329,0.0567584 ,0.0537997,-0.0685565,0.0163997,-0.0710507,-0.0582448,0.0424866,-0.037 5529,-0.0024599,0.015493,-0.0197602,0.059324,-0.0714161,0.0667409,-0.0 19911,0.0687258,-0.0490968,0.047097,0.0544507,0.0002771,-0.0235364,-0. 0453448,-0.0839024,-0.0625431,0.019236,-0.0093833,0.0192605,0.0733141, 0.0635843,-0.0613814,-0.0181334,-0.0601645,-0.0689959,-0.0370161,-0.02 25624,0.0330994,0.0164596,0.087988,-0.0150394,0.0000415,-0.0067213,0.0 247695,0.0577026,-0.030666,0.0606726,-0.0979778\Polar=65.0096729,-6.22 13748,52.9807187,4.8134358,-1.6377062,70.3283173\PolarDeriv=-3.5279871 ,4.314973,-0.3629288,2.1234277,3.7640041,-4.5886402,1.3084075,-1.80051 54,4.9003782,-1.6899839,-3.5679057,-3.3177447,-0.4566313,-1.1962144,0. 3728441,-3.9953041,-1.2757122,8.8718295,1.5950435,-1.9180955,-1.450550 3,3.3720477,-4.9555136,-2.9803867,0.5520407,-2.0969081,-3.3133418,-0.5 749372,1.9377276,4.0495611,3.6151759,-4.9547508,3.9369084,-2.3757026,- 1.4188352,-5.1567118,-11.2876563,2.8233141,1.9887515,-0.2003482,-1.878 8798,-0.8865274,2.145842,3.1441717,0.8405246,-0.422443,3.3680394,0.587 874,3.3242186,2.20003,-3.07682,0.1731225,3.733727,6.1535013,7.9106077, 0.1246106,-0.2616048,1.8280448,5.4777407,0.1350521,-1.0885114,2.463052 4,2.4648033,-0.0469198,-0.9663911,-5.8804739,-1.2067148,-0.4367152,0.8 815525,1.6810673,-4.1943623,-8.4275817,-1.1747114,-0.583817,-1.3115697 ,-5.2474528,-1.1122883,5.3318428,1.5711712,-2.4696928,-3.5342888,3.167 4019,0.1638271,0.697205,-8.7556656,0.2082868,1.138098,0.7845221,-2.540 1207,5.221745,3.5927932,-5.0947249,4.6931247,-2.6483512,-2.4573661,1.2 040865,-6.2521158,4.6850128,1.4806229,-0.9712665,-0.3789342,-0.4158924 ,2.5102365,3.1122934,-2.4433552,2.4235262,2.5511743,-6.4325352,2.08413 75,0.3727823,0.248432,2.00921,0.2854813,3.4535555,0.2088818,0.6072871, 0.607195,0.774947,2.2740709,1.579152,0.3730333,0.6256312,0.4467315,2.7 157156,1.4492576,7.7978741,0.216902,1.534241,2.1167804,0.042525,0.5477 16,0.0151861,0.0865671,0.2627918,8.4159556,0.2684555,1.7416709,0.57275 04,-0.0919899,-0.0949823,0.147973,0.3268203,1.3122898,0.8628705,3.2650 554,2.2858932,1.2373683,-0.6516561,-0.7808881,0.4659515,2.6352042,3.55 06726,4.7592102,-1.1508331,-1.4260669,0.503225,-0.255937,-0.2372478,-0 .0388211,0.7739126,1.1679416,-0.9954275,0.1249004,-0.7954143,-1.223400 5,0.8347829,0.5168241,-0.5452094,-0.2185427,0.4756569,-7.7227661,-0.50 87517,0.8095186,-0.1012992,0.5381488,-0.6621856,0.2010816,0.0970817,-1 .8117635,0.7966836,7.6301486,0.1267977,-0.1837202,3.4119401,-0.1836102 ,1.0135909,0.9879024,1.1827193,-0.2778235,0.0648185,0.8881285,0.483080 5,3.0454008,-0.7102593,0.7134749,2.7335122,-0.1796943,2.603866,-1.2197 861,-2.2781092,-1.3191843,0.7687474,0.5772283,0.1878701,-0.67931,-1.42 32226,-5.1577554,0.8337811,2.7594497,-1.8875234,-0.0389026,0.8809544,0 .3644068,-0.0913137,-1.3512032,1.8069381,-3.0521819,2.2204713,-1.58775 13,-2.2104148,1.1789505,-0.403287,1.810457,-3.1553852,3.8368113,1.4177 362,-2.1493622,1.0851093,-2.6066155,1.2410187,-1.2195355,-2.0711153,1. 8531209,-2.7099838,-3.5695687,-2.2254519,-1.4429481,-0.6963337,0.60631 06,0.2714349,-3.0993641,-3.0952967,-3.2466244,-0.3952931,-0.7188935,-0 .4214173,-0.8947591,0.2859148,0.3367365,-1.3607642,-1.195824,-0.653875 7,-1.8935729,-1.6236459,-0.732536,-1.0657254,-1.1807821,-1.4075759,-0. 3899672,-1.8005455,-5.6732727,-0.8855975,-2.253241,-1.0221826,0.720542 1,-0.2102217,-0.8846829,-0.8995516,-0.9138673,-1.6442926,-0.6941238,0. 7161755,-0.4082629,-1.6704433,-0.4049272,-1.2669438,0.4213374,-0.52979 82,1.6203714,0.1188858,-2.4816381,3.4885761,0.1804597,-0.0515523,-0.87 65926,-0.9155289,2.8138715,-8.0949001\HyperPolar=22.4427917,7.8007833, -23.9569899,-12.5312658,8.5991314,9.0669346,-7.2799457,11.5571461,28.0 258449,-1.828877\PG=C01 [X(C6H10)]\NImag=1\\0.32453333,0.13181225,0.68 313253,0.30285373,-0.11352461,0.56641622,-0.09561643,0.04166251,-0.123 57271,0.40817623,0.06303428,-0.25728005,0.13696078,0.04756701,0.767667 92,-0.04468885,0.07382176,-0.21747922,0.24648169,-0.02436634,0.5509161 9,0.00933354,-0.01676215,-0.02428971,-0.18921025,-0.05564376,-0.188828 35,0.42465812,-0.01630021,0.04098216,0.02902815,-0.03280010,-0.1649149 2,-0.02510037,0.10587261,0.68785014,-0.11023978,0.06280456,-0.01695981 ,-0.10952328,-0.08718768,-0.21625065,0.33544525,-0.10676332,0.46157379 ,-0.09617410,0.07065966,0.01414044,0.05799303,-0.01964673,0.10928088,0 .03657664,-0.05873884,-0.13249065,0.39168949,0.01977985,-0.01151492,0. 00041649,-0.01053223,0.00113685,-0.02781264,-0.01062726,-0.00632264,0. 02933069,0.19489811,0.61446830,0.01018262,-0.01134600,-0.00203668,-0.0 0844464,0.00302454,-0.03404791,-0.01559652,0.01735187,0.01436431,0.286 29030,-0.14724113,0.56792440,0.04438525,-0.03506813,-0.00795703,-0.051 45634,0.01886139,-0.03969341,-0.03974422,0.03233726,0.07654184,-0.2375 6743,-0.07407216,-0.18149120,0.55657513,-0.02112856,0.01400266,0.00262 894,0.03127084,-0.00188203,0.00990059,0.01520491,-0.01405029,-0.027518 75,-0.09151324,-0.12046191,-0.00625212,0.18632117,0.61291808,0.0948625 8,-0.06161375,-0.03330593,-0.03614167,0.01876888,-0.08335443,-0.027191 59,0.03444228,0.07887647,-0.08071033,-0.02056888,-0.21234650,0.1801438 6,-0.16781497,0.55726703,0.04637224,-0.04706928,-0.02211168,-0.0494098 2,0.02060187,-0.04245843,-0.01175009,0.02183374,0.04451137,0.04001500, 0.01424057,-0.03923938,-0.13420381,0.01908181,-0.11351960,0.46781168,- 0.00349840,-0.01542265,0.00058927,0.00829460,-0.00529542,-0.00088796,- 0.00315980,0.00368556,0.00346655,0.01007181,0.00898769,-0.00337551,0.0 0016883,-0.21106761,0.15438586,0.14592722,0.64148388,-0.11276558,0.078 08711,0.01366870,0.07435333,-0.03400682,0.07978721,0.02675354,-0.03899 245,-0.10166118,-0.12272077,0.03589217,-0.01564678,-0.01315988,0.13901 735,-0.22510420,0.30269772,-0.17967658,0.46478631,-0.13208574,-0.05855 824,-0.13603834,-0.01232942,-0.00825504,-0.02191998,0.00179802,0.00567 346,0.00203763,0.00647792,-0.00173307,-0.00024655,-0.00291783,0.002194 47,-0.00522624,-0.00138102,0.00289385,0.01446654,0.14676081,-0.0610909 3,-0.09975761,-0.07799749,0.01509452,0.01324521,0.02554752,0.00149654, -0.00388460,0.00256082,-0.00024137,-0.00012000,-0.00042121,-0.00002385 ,-0.00002438,0.00038759,-0.00028404,-0.00183836,-0.00206961,0.05873533 ,0.09694324,-0.14925323,-0.06764098,-0.24627222,-0.00445139,-0.0118537 1,-0.00591683,-0.00325974,0.00195554,-0.00293973,-0.00441286,0.0013888 5,0.00034851,0.00198907,-0.00162937,0.00377538,-0.00059089,-0.00224040 ,-0.01039097,0.15368701,0.07866644,0.25750600,0.00896598,0.02137827,-0 .00254114,-0.08033931,-0.08311568,-0.01753045,-0.00200041,-0.02019677, -0.00020717,0.00129337,-0.00078294,-0.00022488,0.00080100,-0.00137802, -0.00151121,0.00013284,-0.00079462,-0.00023981,-0.00277049,0.00038266, 0.00295035,0.07065487,-0.01017852,-0.02296050,-0.00195550,-0.07478682, -0.33526510,-0.02202348,-0.00259165,-0.00758924,0.00158035,-0.00057733 ,0.00040898,0.00002301,-0.00041550,-0.00000358,0.00051393,0.00001020,0 .00036450,0.00020073,0.00093063,0.00131879,-0.00006800,0.08490930,0.36 178951,0.00704299,0.02281802,0.00445406,-0.01514668,-0.01607143,-0.065 35786,-0.01378439,-0.03316345,0.00004922,0.00028622,0.00065651,0.00029 944,-0.00123574,0.00120178,0.00046526,-0.00046170,0.00028931,0.0015044 6,0.00358555,-0.00088783,-0.00140237,0.02763436,0.02131194,0.06166948, 0.00149763,-0.00039444,-0.00017578,0.00122118,-0.00002263,-0.00142355, 0.00063371,0.00048663,-0.00031492,-0.01368119,-0.03170453,0.00113497,- 0.13610825,-0.12693123,0.00978351,0.00663311,0.00583150,-0.00161193,-0 .00019726,0.00007574,0.00015491,-0.00052960,0.00045280,0.00062103,0.13 979944,-0.00059111,0.00017909,0.00016163,-0.00098516,-0.00044174,0.000 79561,-0.00032713,-0.00014092,0.00010259,-0.00021363,-0.00112413,0.003 39998,-0.13526008,-0.27710948,0.03783749,-0.01170773,-0.01481224,-0.00 019919,0.00002648,-0.00002550,0.00012528,0.00040416,0.00024224,-0.0002 6474,0.14956000,0.28968585,-0.00027808,-0.00064811,0.00032506,-0.00169 905,0.00010777,0.00048324,-0.00050180,0.00019023,0.00150902,-0.0114608 7,-0.02007516,0.00526486,0.00739970,0.03188545,-0.06774453,0.01497699, 0.03324623,-0.00136130,0.00006003,-0.00004856,-0.00011286,0.00060711,- 0.00029950,-0.00036150,-0.00327503,-0.04552645,0.06462857,-0.01306307, 0.01616190,0.00675967,0.00634058,-0.00282754,0.00797912,0.00158951,-0. 00381017,-0.00891537,-0.01152539,0.00395153,0.00325318,0.01057994,0.00 004463,0.01147511,-0.08584195,-0.10107698,-0.01959853,0.00006033,0.000 12948,0.00038144,0.00038994,-0.00007318,-0.00011626,0.00433382,-0.0022 9696,-0.00359437,0.09323951,0.00474590,-0.01107891,-0.00294429,-0.0029 1336,0.00243104,-0.00393051,-0.00064730,0.00152359,0.00468442,0.005518 90,-0.00045710,-0.00254140,-0.01275221,-0.01326739,-0.00665403,-0.1093 0434,-0.33156878,0.03292608,0.00030903,0.00013977,-0.00012520,-0.00000 675,0.00017209,-0.00029648,-0.00059723,0.00124316,0.00358825,0.1148055 1,0.34983505,0.00971039,-0.01276575,-0.00594766,-0.00461461,0.00251981 ,-0.00525232,-0.00078637,0.00260822,0.00643638,0.00955324,-0.00274369, -0.00124922,0.00895144,0.03816838,-0.00655415,-0.01295661,0.01536902,- 0.04826970,0.00001781,-0.00018878,-0.00018941,-0.00027741,0.00004924,- 0.00005529,-0.00430440,0.00539894,-0.00223810,-0.00042698,-0.02712173, 0.06047235,-0.01087928,0.00165476,-0.00211296,0.00249114,-0.00182452,0 .00322716,0.00088678,-0.00108403,-0.00425117,-0.00137158,-0.00075459,- 0.00222268,0.00488301,-0.00436968,0.00681016,-0.26006290,-0.05630319,- 0.15838735,0.00118486,0.00041787,0.00031620,-0.00007273,0.00021137,0.0 0008902,-0.00148939,0.00249374,0.00189082,-0.00659602,-0.00036943,-0.0 0536543,0.27220977,0.00858809,-0.00335023,0.00150297,-0.00233671,0.001 72899,-0.00351293,-0.00141130,0.00124418,0.00448541,0.00295016,-0.0010 0769,0.00445190,0.01568617,0.00775377,0.00560707,-0.05954575,-0.075601 48,-0.02073552,-0.00062838,0.00051551,0.00055624,0.00000788,-0.0001032 7,-0.00005157,0.00216338,-0.00044338,-0.00211331,-0.02741364,-0.002437 82,-0.01846435,0.06019144,0.07028044,0.01094244,-0.00277948,0.00061919 ,-0.00253248,0.00174192,-0.00338696,-0.00070562,0.00129456,0.00457545, 0.00332639,0.00561708,-0.00264704,-0.03379782,-0.00846273,-0.01763781, -0.14209367,-0.02424358,-0.14245122,-0.00021823,-0.00008580,0.00112356 ,0.00007635,-0.00004253,-0.00015962,0.00299426,-0.00189160,-0.00092130 ,0.00290839,0.00109934,0.00273494,0.15936252,0.02732776,0.15871983,-0. 08512230,-0.12589815,-0.00407362,0.00450833,0.02602059,-0.01203055,-0. 00399844,0.00417181,0.01065847,0.00884525,-0.00126932,-0.00008162,-0.0 0412821,0.00277429,-0.00818509,-0.01470739,-0.00546355,0.01506844,-0.0 0493031,-0.01603317,0.00307055,0.00264470,0.00233837,-0.00595624,-0.00 008915,0.00004836,-0.00033143,0.00060582,-0.00039425,0.00053266,-0.000 27157,0.00008661,0.00011932,0.09711547,-0.11094208,-0.31981938,0.02705 439,-0.00920793,-0.02531153,0.00322611,0.00145119,-0.00024867,-0.00529 382,-0.00347223,0.00018487,0.00034460,0.00210109,-0.00022583,0.0030764 9,0.00495441,-0.00111834,-0.00623204,-0.00244791,-0.00695626,0.0021477 0,0.00058743,-0.00103191,0.00429142,-0.00020958,0.00030546,0.00015293, 0.00240232,0.00252457,-0.00149155,0.00024069,0.00025685,0.00017610,0.1 1381533,0.34994210,-0.01430259,0.03663240,-0.06073881,0.01609534,0.015 35306,0.01156159,0.00497320,-0.00372402,-0.00898457,-0.00872234,0.0012 8248,0.00051934,0.00481327,-0.00247374,0.00787334,0.01264980,0.0047729 0,-0.01426388,-0.01031518,-0.02646779,0.00558766,-0.00521890,0.0025414 7,0.00172609,-0.00006818,0.00003432,0.00029043,0.00032809,0.00095877,0 .00044388,0.00030509,-0.00015594,0.00002541,0.00030043,-0.02808255,0.0 5648937,-0.00237973,0.00181907,-0.00483712,0.00048438,0.01226678,-0.00 013959,-0.10753896,0.08553311,-0.09747764,-0.01189999,0.00732707,-0.00 261655,0.00419185,-0.00057225,0.00467355,0.00220092,-0.00028851,-0.006 13568,0.00027726,0.00094139,-0.00087104,-0.00316131,0.00058063,0.00285 082,-0.00019541,-0.00010744,0.00010322,-0.00053508,0.00036201,0.000460 28,-0.00037230,0.00028439,0.00031574,0.00022102,0.00054361,-0.00055568 ,0.10828435,-0.00169656,-0.00039198,-0.00149535,-0.00904693,0.01263955 ,-0.00977603,0.08942980,-0.22168699,0.13094322,0.00094896,-0.00242044, 0.00060237,-0.00035646,0.00007651,-0.00005823,0.00022001,-0.00019729,0 .00018606,-0.00004605,0.00032406,-0.00059723,0.00094790,0.00129528,-0. 00002165,0.00009527,0.00002002,-0.00003750,-0.00007736,0.00007968,-0.0 0002699,0.00012387,-0.00000482,-0.00008677,-0.00004681,0.00021012,-0.0 0033562,-0.09611349,0.22714871,-0.00174143,-0.00638740,-0.00225458,-0. 01702544,0.02908009,-0.01812496,-0.08387238,0.12156146,-0.14888964,0.0 0970583,-0.00605586,0.00071012,-0.00311488,0.00052766,-0.00343519,-0.0 0139690,-0.00019458,0.00470278,-0.00102615,0.00084664,-0.00051584,0.00 343430,-0.00097062,-0.00098805,0.00008046,-0.00003126,-0.00016023,0.00 036357,-0.00025920,-0.00033762,0.00027732,-0.00018401,-0.00025902,-0.0 0005948,-0.00037490,0.00057014,0.09399031,-0.13567229,0.16577697,-0.01 020164,0.00664767,0.00398132,0.00417943,-0.01870539,0.01324565,-0.1115 5245,-0.13400022,-0.03146503,-0.02208619,-0.00383428,0.00718539,0.0071 9064,-0.00182962,0.00821195,0.00359029,0.00105176,-0.00952775,0.000909 04,0.00026170,-0.00036139,0.00395386,-0.00097455,-0.00514273,0.0003132 0,-0.00007028,0.00013249,-0.00144168,0.00081723,0.00078277,-0.00034005 ,0.00054535,0.00041830,0.00051966,-0.00025805,-0.00144720,0.00964234,0 .01510140,0.00053171,0.11479946,0.00531714,-0.00179358,-0.00068637,-0. 00672466,-0.00834058,-0.00360641,-0.12525536,-0.30660261,0.00318379,0. 00783749,-0.00174196,-0.00317583,-0.00231092,0.00156950,-0.00332096,-0 .00177572,-0.00058128,0.00355673,0.00026963,0.00008593,-0.00025178,-0. 00272789,0.00141270,0.00006010,-0.00014810,0.00026382,0.00027865,0.000 58509,-0.00016330,-0.00026902,0.00010621,-0.00011858,-0.00009631,-0.00 115416,0.00141753,0.00063327,-0.01191507,-0.01797150,-0.00191618,0.135 48129,0.32975114,0.00850711,-0.00515126,-0.00123650,-0.02153400,-0.032 34689,-0.00508046,-0.01445264,0.01054317,-0.04752537,0.01592631,0.0016 0520,-0.00626147,-0.00511684,0.00140426,-0.00524084,-0.00232675,-0.000 97603,0.00654047,0.00030606,0.00013655,0.00000631,-0.00688303,-0.00069 422,-0.00202768,-0.00022686,0.00015732,-0.00007029,0.00072680,-0.00041 063,-0.00051304,0.00033207,-0.00033304,-0.00033439,-0.00040758,0.00147 085,0.00046859,0.01007332,0.01710096,0.00203025,0.01356891,0.00683146, 0.05899631,0.00651987,-0.00548277,-0.00019985,-0.00454074,0.00143718,- 0.00771827,-0.00695548,0.01231479,0.01431758,-0.09182824,-0.11735105,- 0.01765189,-0.01980274,-0.03272371,-0.00890723,-0.00455032,0.00106307, 0.01106557,-0.00050847,0.00001553,0.00037175,0.00019332,0.00005137,-0. 00033935,-0.00095879,-0.00285754,-0.00706656,0.00165416,0.00081486,-0. 00139892,-0.00003110,0.00032260,0.00022948,-0.00080947,0.00032916,0.00 089574,-0.00015131,0.00034641,-0.00005607,0.00063272,0.00245026,0.0013 5754,0.11770913,-0.00361525,0.00259130,-0.00019612,0.00267750,0.000229 25,0.00408151,0.00164106,-0.00927432,-0.00689307,-0.13282462,-0.314671 06,-0.00412032,0.00332091,-0.00170766,0.00697333,0.00354685,0.00037074 ,-0.00452082,0.00037107,0.00003458,-0.00023489,0.00032069,0.00002261,0 .00014089,-0.00105299,0.00249913,0.00137500,-0.00010556,0.00023448,-0. 00070283,-0.00028628,0.00049847,0.00030780,0.00053574,-0.00004947,-0.0 0051788,0.00020459,0.00012867,-0.00021474,-0.00039057,0.00249958,0.000 56670,0.13358761,0.33086579,-0.00688909,0.00547494,0.00043830,0.005205 87,-0.00154378,0.00783079,0.00504462,-0.01285759,-0.01385979,-0.031077 18,-0.00350067,-0.05918120,0.00027006,-0.02123551,0.01226880,0.0059250 0,-0.00142345,-0.00905211,0.00050254,0.00010097,-0.00031912,-0.0000821 1,0.00003511,0.00029081,-0.00535358,0.00206858,0.00179856,-0.00147015, 0.00061365,0.00051715,-0.00011762,0.00063208,0.00053390,0.00096534,-0. 00034596,-0.00125907,0.00031835,-0.00012421,0.00003333,-0.00046051,-0. 00101164,0.00044196,0.01472790,0.00680383,0.05497200,0.00391445,-0.002 56293,0.00017481,-0.00249200,0.00025218,-0.00378308,-0.00272604,-0.001 29306,0.01137288,-0.05675658,0.01246433,-0.04023055,-0.00267797,0.0235 5419,-0.03456775,-0.00484878,-0.00471761,-0.00025787,-0.00034769,0.000 12260,0.00027927,-0.00015606,0.00011288,0.00007310,-0.00118306,0.00188 434,0.00303682,0.00020957,-0.00038857,0.00012212,-0.00016865,0.0005097 2,-0.00134536,-0.00040341,0.00011254,0.00026910,0.00093196,0.00017003, -0.00009079,-0.00010863,-0.00003522,0.00014957,0.00342746,-0.00793077, 0.01249054,0.06338544,-0.00423588,0.00248208,0.00045711,0.00276691,-0. 00034743,0.00364359,0.00132962,-0.00057040,-0.00948577,0.01434289,-0.1 6534485,0.14927526,0.00146248,0.00347965,-0.00196210,-0.00072982,0.002 61106,-0.00343321,0.00026474,-0.00000039,-0.00019850,0.00006438,-0.000 07309,-0.00001282,0.00239540,-0.00034138,-0.00207593,-0.00039909,0.000 78987,-0.00033892,-0.00044824,0.00078905,0.00012423,0.00046832,-0.0000 8010,-0.00045113,-0.00086587,0.00075044,0.00024519,0.00015658,0.000313 19,0.00009558,0.00568223,-0.01427208,0.02631364,-0.02225465,0.16981436 ,-0.00394323,0.00221854,0.00030989,0.00254971,-0.00018022,0.00367259,0 .00105250,0.00162572,-0.01031390,-0.05691462,0.15180858,-0.25601417,0. 00545756,0.01065275,-0.00580270,-0.00360528,0.00089895,-0.00278859,0.0 0032748,-0.00007946,-0.00028806,0.00001365,-0.00020194,-0.00010646,0.0 0198510,-0.00216851,-0.00132963,-0.00005372,0.00041296,0.00000184,-0.0 0015316,0.00098725,-0.00053492,0.00041038,-0.00011979,-0.00030951,-0.0 0015229,-0.00060074,0.00114152,0.00034614,-0.00020950,-0.00019387,0.00 037258,-0.00284840,0.00454572,0.05230721,-0.16219619,0.26801024\\-0.00 000006,0.,0.,0.00000007,0.,0.,0.00000001,-0.00000002,-0.00000002,-0.00 000002,-0.00000002,0.,-0.00000002,0.00000004,0.00000004,0.00000002,0., -0.00000003,0.,0.,0.,0.00000002,0.,0.,-0.00000001,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,-0.00000001,0.,0.,0.,0.,0.,0.,0.,0.\\\@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 34.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 16:38:30 2013.