Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pg1910/Desktop/Y3CP/Gau-4686.inp" -scrdir="/Users/pg1910/Desktop/Y3CP/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 4710. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 11-Feb-2014 ****************************************** %chk=PG_Trans_BOAT_2_OPFR_Tryagain.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.72587 -1.90247 1.87286 C -0.78321 -1.02503 1.49716 C -0.94144 0.01242 0.41464 C 0.18989 -0.43364 -0.55425 C 0.7291 -1.6213 0.20199 C 0.75892 -2.88217 -0.25516 H -1.55065 -2.63093 2.65949 H 0.18945 -1.04565 1.99349 H 1.11334 -1.40992 1.20225 H 0.38707 -3.14064 -1.24479 H 1.15781 -3.69882 0.33992 H -2.70929 -1.91982 1.40698 H -0.7768 1.0383 0.77755 H -1.93476 -0.00221 -0.05523 H -0.18387 -0.69256 -1.55473 H 0.93756 0.36236 -0.69066 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.52308 -1.68541 -1.94062 C 3.06229 -2.87307 -1.18438 C 3.09211 -4.13394 -1.64153 C 0.60732 -3.15424 0.48649 C 1.54998 -2.27679 0.11079 C 1.39175 -1.23935 -0.97173 H 3.27075 -0.88941 -2.07703 H 3.44653 -2.66169 -0.18412 H 2.52264 -2.29741 0.60712 H 0.39843 -1.25398 -1.4416 H 1.55639 -0.21347 -0.60882 H 2.14932 -1.94432 -2.9411 H 3.491 -4.95059 -1.04645 H 2.72026 -4.39241 -2.63116 H -0.3761 -3.17158 0.02061 H 0.78254 -3.8827 1.27313 Iteration 1 RMS(Cart)= 0.09607751 RMS(Int)= 0.91105380 Iteration 2 RMS(Cart)= 0.05372489 RMS(Int)= 0.90478462 Iteration 3 RMS(Cart)= 0.04890397 RMS(Int)= 0.90256052 Iteration 4 RMS(Cart)= 0.04492917 RMS(Int)= 0.90302923 Iteration 5 RMS(Cart)= 0.03986073 RMS(Int)= 0.90556153 Iteration 6 RMS(Cart)= 0.03576866 RMS(Int)= 0.90952592 Iteration 7 RMS(Cart)= 0.03358364 RMS(Int)= 0.91303243 Iteration 8 RMS(Cart)= 0.02317292 RMS(Int)= 0.91555693 Iteration 9 RMS(Cart)= 0.00248606 RMS(Int)= 0.91658418 Iteration 10 RMS(Cart)= 0.00104281 RMS(Int)= 0.91697713 Iteration 11 RMS(Cart)= 0.00050596 RMS(Int)= 0.91713283 Iteration 12 RMS(Cart)= 0.00027861 RMS(Int)= 0.91719849 Iteration 13 RMS(Cart)= 0.00016663 RMS(Int)= 0.91722844 Iteration 14 RMS(Cart)= 0.00010356 RMS(Int)= 0.91724331 Iteration 15 RMS(Cart)= 0.00006536 RMS(Int)= 0.91725129 Iteration 16 RMS(Cart)= 0.00004149 RMS(Int)= 0.91725585 Iteration 17 RMS(Cart)= 0.00002639 RMS(Int)= 0.91725857 Iteration 18 RMS(Cart)= 0.00001680 RMS(Int)= 0.91726023 Iteration 19 RMS(Cart)= 0.00001070 RMS(Int)= 0.91726127 Iteration 20 RMS(Cart)= 0.00000682 RMS(Int)= 0.91726192 Iteration 21 RMS(Cart)= 0.00000434 RMS(Int)= 0.91726233 Iteration 22 RMS(Cart)= 0.00000277 RMS(Int)= 0.91726259 Iteration 23 RMS(Cart)= 0.00000176 RMS(Int)= 0.91726276 Iteration 24 RMS(Cart)= 0.00000112 RMS(Int)= 0.91726286 Iteration 25 RMS(Cart)= 0.00000072 RMS(Int)= 0.91726293 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.91726297 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.91726300 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.91726302 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.91726303 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.91726304 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91726304 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91726304 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91726304 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91726305 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5351 2.6856 0.1570 0.1506 0.9588 2 6.4535 4.7323 -1.7576 -1.7212 0.9793 3 2.0529 2.0663 0.0134 0.0134 1.0000 4 2.0566 2.0667 0.0100 0.0100 1.0000 5 2.8492 2.6981 -0.1570 -0.1511 0.9621 6 2.0639 2.0639 0.0000 0.0000 7 2.9383 4.6594 1.7576 1.7212 0.9793 8 2.0798 2.0663 -0.0134 -0.0134 1.0000 9 2.0767 2.0667 -0.0100 -0.0100 1.0000 10 2.8491 2.6981 -0.1570 -0.1511 0.9621 11 2.0767 2.0667 -0.0100 -0.0100 1.0000 12 2.0798 2.0663 -0.0134 -0.0134 1.0000 13 2.5351 2.6856 0.1570 0.1506 0.9588 14 2.0639 2.0639 0.0000 0.0000 15 2.0566 2.0667 0.0100 0.0100 1.0000 16 2.0529 2.0663 0.0134 0.0134 1.0000 17 1.0493 1.3922 0.3480 0.3429 0.9853 18 2.1271 2.1221 -0.0784 -0.0050 0.0637 19 2.1241 2.0945 -0.0749 -0.0296 0.3949 20 1.7128 1.7310 0.1153 0.0182 0.1581 21 1.9673 1.8738 0.0007 -0.0935 22 2.0320 2.0224 -0.0842 -0.0096 0.1137 23 2.1863 2.1875 0.0000 0.0011 24 2.0785 2.0476 -0.0301 -0.0309 1.0280 25 2.0183 2.0482 0.0301 0.0298 0.9914 26 1.7453 1.4068 -0.3480 -0.3386 0.9729 27 1.9703 2.0953 0.0784 0.1250 1.5941 28 1.9743 2.0681 0.0749 0.0937 1.2521 29 1.9434 1.8970 -0.1153 -0.0464 0.4027 30 1.9686 2.0503 -0.0007 0.0816 31 1.8636 1.8989 0.0842 0.0353 0.4197 32 1.7453 1.4068 -0.3480 -0.3386 0.9729 33 1.9686 2.0503 -0.0007 0.0816 34 1.9434 1.8970 -0.1153 -0.0464 0.4027 35 1.9743 2.0681 0.0749 0.0937 1.2521 36 1.9703 2.0953 0.0784 0.1250 1.5941 37 1.8636 1.8989 0.0842 0.0353 0.4197 38 2.1863 2.1875 0.0000 0.0011 39 2.0183 2.0482 0.0301 0.0298 0.9914 40 2.0785 2.0476 -0.0301 -0.0309 1.0280 41 1.0493 1.3922 0.3480 0.3429 0.9853 42 1.9673 1.8738 0.0007 -0.0935 43 1.7128 1.7310 0.1153 0.0182 0.1581 44 2.1241 2.0945 -0.0749 -0.0296 0.3949 45 2.1271 2.1221 -0.0784 -0.0050 0.0637 46 2.0320 2.0224 -0.0842 -0.0096 0.1137 47 1.7325 1.9085 0.1780 0.1760 0.9891 48 -1.4010 -1.2349 0.1779 0.1661 0.9340 49 3.1375 -2.7245 -2.6328 -5.8619 2.2265 50 0.0040 0.4153 0.5086 0.4113 0.8087 51 -0.0077 0.0893 -0.0009 0.0970 52 -3.1412 -3.0541 3.1406 0.0871 0.0277 53 0.0000 0.0000 0.0000 0.0000 54 -2.0004 -2.0669 -0.0508 -0.0665 1.3087 55 2.1330 2.1060 -0.0234 -0.0270 1.1570 56 -2.1330 -2.1060 0.0234 0.0270 1.1570 57 2.1498 2.1103 -0.0275 -0.0395 1.4377 58 0.0000 0.0000 0.0000 0.0000 59 2.0004 2.0669 0.0508 0.0665 1.3087 60 0.0000 0.0000 0.0000 0.0000 61 -2.1498 -2.1103 0.0275 0.0395 1.4377 62 -2.0884 -1.9156 0.1780 0.1728 0.9711 63 2.1282 2.5136 -2.6328 0.3854 -0.1464 64 0.0095 0.1132 -0.0009 0.1037 65 1.0453 1.2278 0.1778 0.1825 1.0262 66 -1.0213 -0.6262 0.5086 0.3950 0.7766 67 -3.1400 -3.0266 3.1406 0.1134 0.0361 68 0.0000 0.0000 0.0000 0.0000 69 2.1021 2.0476 -0.0508 -0.0545 1.0715 70 -2.0863 -2.0713 -0.0234 0.0150 -0.6435 71 2.0863 2.0713 0.0234 -0.0150 -0.6435 72 -2.0948 -2.1643 -0.0275 -0.0695 2.5295 73 0.0000 0.0000 0.0000 0.0000 74 -2.1021 -2.0476 0.0508 0.0545 1.0715 75 0.0000 0.0000 0.0000 0.0000 76 2.0948 2.1643 0.0275 0.0695 2.5294 77 2.0885 1.9156 -0.1780 -0.1728 0.9711 78 -1.0453 -1.2278 -0.1779 -0.1825 1.0262 79 -0.0095 -0.1132 0.0009 -0.1037 80 3.1400 3.0266 -3.1406 -0.1134 0.0361 81 -2.1282 -2.5135 2.6328 -0.3854 -0.1464 82 1.0213 0.6262 -0.5086 -0.3950 0.7767 83 -1.7325 -1.9085 -0.1780 -0.1760 0.9891 84 0.0077 -0.0893 0.0009 -0.0970 85 -3.1375 2.7245 2.6328 5.8619 2.2265 86 1.4010 1.2349 -0.1778 -0.1661 0.9340 87 3.1412 3.0541 -3.1406 -0.0871 0.0277 88 -0.0040 -0.4153 -0.5086 -0.4113 0.8087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 1.3415 1.5077 estimate D2E/DX2 ! ! R2 R(1,6) 2.5042 3.415 1.5549 estimate D2E/DX2 ! ! R3 R(1,7) 1.0935 1.0863 1.1006 estimate D2E/DX2 ! ! R4 R(1,12) 1.0936 1.0883 1.0989 estimate D2E/DX2 ! ! R5 R(2,3) 1.4278 1.5077 1.3415 estimate D2E/DX2 ! ! R6 R(2,8) 1.0922 1.0922 1.0922 estimate D2E/DX2 ! ! R7 R(3,4) 2.4657 1.5549 3.415 estimate D2E/DX2 ! ! R8 R(3,13) 1.0935 1.1006 1.0863 estimate D2E/DX2 ! ! R9 R(3,14) 1.0936 1.0989 1.0883 estimate D2E/DX2 ! ! R10 R(4,5) 1.4278 1.5077 1.3415 estimate D2E/DX2 ! ! R11 R(4,15) 1.0936 1.0989 1.0883 estimate D2E/DX2 ! ! R12 R(4,16) 1.0935 1.1006 1.0863 estimate D2E/DX2 ! ! R13 R(5,6) 1.4212 1.3415 1.5077 estimate D2E/DX2 ! ! R14 R(5,9) 1.0922 1.0922 1.0922 estimate D2E/DX2 ! ! R15 R(6,10) 1.0936 1.0883 1.0989 estimate D2E/DX2 ! ! R16 R(6,11) 1.0935 1.0863 1.1006 estimate D2E/DX2 ! ! A1 A(2,1,6) 79.7684 60.1225 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5873 121.8733 112.8888 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.007 121.7011 113.1216 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1791 98.1342 111.3488 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.3585 112.7151 112.7944 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8767 116.4253 106.7749 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.332 125.2677 125.2677 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3173 119.0897 115.6412 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.3506 115.6411 119.0897 estimate D2E/DX2 ! ! A10 A(2,3,4) 80.6014 100.0 60.1222 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0498 112.8888 121.8733 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4927 113.1215 121.7012 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.6879 111.3488 98.134 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.4715 112.7943 112.7155 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.8001 106.775 116.4252 estimate D2E/DX2 ! ! A16 A(3,4,5) 80.6016 100.0 60.1225 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.4713 112.7944 112.7151 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.688 111.3488 98.1342 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4927 113.1216 121.7011 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.0497 112.8888 121.8733 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.8001 106.7749 116.4253 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.332 125.2677 125.2677 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.3507 115.6412 119.0897 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3172 119.0897 115.6411 estimate D2E/DX2 ! ! A25 A(1,6,5) 79.7682 60.1222 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.3586 112.7154 112.7943 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.179 98.134 111.3488 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.007 121.7012 113.1215 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5873 121.8733 112.8888 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8767 116.4252 106.775 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 109.3511 99.2649 119.6598 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -70.7536 -80.2715 -59.8909 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.1004 179.7635 -121.9354 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.7949 0.2271 58.5139 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 5.1187 -0.4414 -0.5422 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -174.986 -179.9779 179.9071 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 -0.0001 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.4254 -114.6135 -120.4389 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.6638 122.2122 119.5354 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6637 -122.2123 -119.5354 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.9109 123.1743 120.0257 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0001 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.4254 114.6135 120.4391 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0001 0.0 0.0001 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.9108 -123.1742 -120.0255 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -109.7568 -119.6593 -99.2653 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.016 121.936 -179.7634 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 6.4862 0.5427 0.4413 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.3479 59.8914 80.2712 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.8793 -58.5133 -0.2269 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -173.4091 -179.9066 179.9778 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 -0.0001 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.3181 120.439 114.6135 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.6741 -119.5354 -122.2122 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.6741 119.5354 122.2123 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -124.0077 -120.0255 -123.1742 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0001 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.3181 -120.439 -114.6135 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0001 0.0001 0.0001 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 124.0078 120.0256 123.1743 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 109.7569 119.6598 99.2649 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.3478 -59.8909 -80.2715 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -6.486 -0.5422 -0.4414 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 173.4093 179.9071 -179.9779 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.0157 -121.9354 179.7635 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.8796 58.5139 0.2271 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -109.351 -99.2653 -119.6593 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -5.1185 0.4413 0.5427 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.1007 -179.7634 121.936 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 70.7537 80.2712 59.8914 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 174.9861 179.9778 -179.9066 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.7946 -0.2269 -58.5133 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -1.453923 -2.163180 1.579609 2 6 0 -0.755449 -0.935210 1.424732 3 6 0 -1.236952 0.204391 0.712015 4 6 0 0.557070 -0.502955 -0.824414 5 6 0 0.699287 -1.508783 0.178873 6 6 0 0.368172 -2.881594 0.019138 7 1 0 -1.245970 -2.839150 2.413554 8 1 0 0.229348 -0.856553 1.890391 9 1 0 1.096456 -1.198438 1.147786 10 1 0 -0.108718 -3.225479 -0.903012 11 1 0 0.829953 -3.657644 0.635700 12 1 0 -2.405628 -2.319857 1.064097 13 1 0 -1.011849 1.211540 1.073435 14 1 0 -2.262372 0.187230 0.332201 15 1 0 0.265802 -0.809577 -1.832971 16 1 0 1.292015 0.303173 -0.899632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421184 0.000000 3 C 2.530848 1.427761 0.000000 4 C 3.546796 2.639736 2.465657 0.000000 5 C 2.650775 1.999352 2.639740 1.427761 0.000000 6 C 2.504239 2.650779 3.546802 2.530848 1.421184 7 H 1.093455 2.200765 3.486898 4.381004 3.247723 8 H 2.153430 1.092177 2.159677 2.757281 1.890910 9 H 2.760730 1.890910 2.757285 2.159678 1.092177 10 H 3.016863 3.328961 3.955406 2.803853 2.184123 11 H 2.887987 3.247725 4.381008 3.486899 2.200766 12 H 1.093637 2.184123 2.803853 3.955399 3.328958 13 H 3.440985 2.190362 1.093455 3.000471 3.335923 14 H 2.781015 2.173549 1.093637 3.124639 3.416342 15 H 4.054059 3.416338 3.124637 1.093637 2.173549 16 H 4.446314 3.335921 3.000473 1.093455 2.190361 6 7 8 9 10 6 C 0.000000 7 H 2.887989 0.000000 8 H 2.760733 2.526055 0.000000 9 H 2.153430 3.127470 1.191731 0.000000 10 H 1.093637 3.527351 3.678206 3.125238 0.000000 11 H 1.093455 2.853095 3.127473 2.526055 1.853511 12 H 3.016861 1.853512 3.125239 3.678203 3.156813 13 H 4.446318 4.273034 2.546565 3.202885 4.940559 14 H 4.054066 3.811047 3.118671 3.723840 4.220256 15 H 2.781015 4.943440 3.723837 3.118672 2.615659 16 H 3.440983 5.224248 3.202882 2.546566 3.796505 11 12 13 14 15 11 H 0.000000 12 H 3.527347 0.000000 13 H 5.224251 3.796508 0.000000 14 H 4.943444 2.615660 1.778327 0.000000 15 H 3.811049 4.220247 3.763576 3.474660 0.000000 16 H 4.273034 4.940555 3.166373 3.763579 1.778327 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 -1.252100 1.260768 0.189579 2 6 0 -0.999676 -0.001080 -0.413567 3 6 0 -1.232848 -1.269992 0.197983 4 6 0 1.232809 -1.270027 0.197984 5 6 0 0.999676 -0.001108 -0.413567 6 6 0 1.252139 1.260733 0.189578 7 1 0 -1.426516 2.157894 -0.410746 8 1 0 -0.595865 0.000243 -1.428350 9 1 0 0.595866 0.000229 -1.428350 10 1 0 1.578428 1.313142 1.232090 11 1 0 1.426579 2.157854 -0.410746 12 1 0 -1.578384 1.313188 1.232092 13 1 0 -1.583217 -2.112262 -0.404899 14 1 0 -1.737351 -1.296849 1.167930 15 1 0 1.737308 -1.296899 1.167933 16 1 0 1.583156 -2.112306 -0.404898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2611368 3.7280062 2.2850574 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5158135416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724120. 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. SCF Done: E(RHF) = -231.406900942 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0028 ********************************************************************** 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 -- -11.18144 -11.18042 -11.17975 -11.17897 -11.17709 Alpha occ. eigenvalues -- -11.17623 -1.10616 -1.01428 -0.92174 -0.87933 Alpha occ. eigenvalues -- -0.82684 -0.71089 -0.66358 -0.60669 -0.60185 Alpha occ. eigenvalues -- -0.56646 -0.54311 -0.53079 -0.51172 -0.48382 Alpha occ. eigenvalues -- -0.43955 -0.26246 -0.25564 Alpha virt. eigenvalues -- 0.08824 0.10973 0.23649 0.29151 0.30217 Alpha virt. eigenvalues -- 0.31670 0.34682 0.34768 0.35390 0.35729 Alpha virt. eigenvalues -- 0.36693 0.39115 0.48946 0.50296 0.53807 Alpha virt. eigenvalues -- 0.58013 0.61905 0.83033 0.86824 0.94550 Alpha virt. eigenvalues -- 0.96928 0.98210 1.02382 1.02455 1.04266 Alpha virt. eigenvalues -- 1.05241 1.06061 1.10675 1.14740 1.20869 Alpha virt. eigenvalues -- 1.21383 1.24994 1.27396 1.30521 1.30896 Alpha virt. eigenvalues -- 1.34652 1.34784 1.35500 1.35878 1.36783 Alpha virt. eigenvalues -- 1.42982 1.45811 1.59602 1.62148 1.66491 Alpha virt. eigenvalues -- 1.76837 1.81672 2.05213 2.10048 2.29296 Alpha virt. eigenvalues -- 2.92544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266555 0.493970 -0.069181 -0.003365 -0.052994 -0.002529 2 C 0.493970 5.840562 0.433063 -0.051442 -0.493374 -0.052993 3 C -0.069181 0.433063 5.246691 0.074337 -0.051441 -0.003365 4 C -0.003365 -0.051442 0.074337 5.246692 0.433062 -0.069181 5 C -0.052994 -0.493374 -0.051441 0.433062 5.840562 0.493970 6 C -0.002529 -0.052993 -0.003365 -0.069181 0.493970 5.266554 7 H 0.388609 -0.046436 0.001703 -0.000025 0.000840 -0.000427 8 H -0.045576 0.423060 -0.044937 0.003070 -0.055754 0.001857 9 H 0.001857 -0.055754 0.003070 -0.044937 0.423060 -0.045576 10 H -0.000771 0.000922 0.000121 0.000584 -0.050944 0.392282 11 H -0.000427 0.000840 -0.000025 0.001703 -0.046436 0.388609 12 H 0.392282 -0.050944 0.000584 0.000121 0.000922 -0.000771 13 H 0.001935 -0.047130 0.387038 -0.001532 0.000575 -0.000010 14 H -0.000173 -0.052076 0.390317 -0.000087 0.001062 0.000095 15 H 0.000095 0.001062 -0.000087 0.390317 -0.052076 -0.000173 16 H -0.000010 0.000575 -0.001532 0.387038 -0.047130 0.001935 7 8 9 10 11 12 1 C 0.388609 -0.045576 0.001857 -0.000771 -0.000427 0.392282 2 C -0.046436 0.423060 -0.055754 0.000922 0.000840 -0.050944 3 C 0.001703 -0.044937 0.003070 0.000121 -0.000025 0.000584 4 C -0.000025 0.003070 -0.044937 0.000584 0.001703 0.000121 5 C 0.000840 -0.055754 0.423060 -0.050944 -0.046436 0.000922 6 C -0.000427 0.001857 -0.045576 0.392282 0.388609 -0.000771 7 H 0.463451 -0.000707 0.000107 0.000003 -0.000040 -0.022548 8 H -0.000707 0.508592 -0.031783 -0.000101 0.000107 0.001961 9 H 0.000107 -0.031783 0.508592 0.001961 -0.000707 -0.000101 10 H 0.000003 -0.000101 0.001961 0.466598 -0.022548 -0.000155 11 H -0.000040 0.000107 -0.000707 -0.022548 0.463451 0.000003 12 H -0.022548 0.001961 -0.000101 -0.000155 0.000003 0.466599 13 H -0.000047 -0.002049 0.000152 0.000001 0.000000 -0.000010 14 H 0.000026 0.002223 -0.000120 -0.000013 0.000001 0.001554 15 H 0.000001 -0.000120 0.002223 0.001554 0.000026 -0.000013 16 H 0.000000 0.000152 -0.002049 -0.000010 -0.000047 0.000001 13 14 15 16 1 C 0.001935 -0.000173 0.000095 -0.000010 2 C -0.047130 -0.052076 0.001062 0.000575 3 C 0.387038 0.390317 -0.000087 -0.001532 4 C -0.001532 -0.000087 0.390317 0.387038 5 C 0.000575 0.001062 -0.052076 -0.047130 6 C -0.000010 0.000095 -0.000173 0.001935 7 H -0.000047 0.000026 0.000001 0.000000 8 H -0.002049 0.002223 -0.000120 0.000152 9 H 0.000152 -0.000120 0.002223 -0.002049 10 H 0.000001 -0.000013 0.001554 -0.000010 11 H 0.000000 0.000001 0.000026 -0.000047 12 H -0.000010 0.001554 -0.000013 0.000001 13 H 0.482840 -0.032684 0.000010 -0.000095 14 H -0.032684 0.486471 -0.000127 0.000010 15 H 0.000010 -0.000127 0.486472 -0.032684 16 H -0.000095 0.000010 -0.032684 0.482840 Mulliken charges: 1 1 C -0.370277 2 C -0.343905 3 C -0.366356 4 C -0.366357 5 C -0.343905 6 C -0.370276 7 H 0.215491 8 H 0.240004 9 H 0.240004 10 H 0.210516 11 H 0.215491 12 H 0.210516 13 H 0.211007 14 H 0.203521 15 H 0.203521 16 H 0.211006 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055730 2 C -0.103902 3 C 0.048172 4 C 0.048171 5 C -0.103902 6 C 0.055731 Electronic spatial extent (au): = 611.1437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3780 Z= -0.3932 Tot= 0.5454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6356 YY= -37.1491 ZZ= -37.1205 XY= 0.0001 XZ= 0.0000 YZ= 0.3793 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6672 YY= 1.8193 ZZ= 1.8479 XY= 0.0001 XZ= 0.0000 YZ= 0.3793 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 3.6021 ZZZ= 0.1747 XYY= 0.0001 XXY= -3.0395 XXZ= 6.7875 XZZ= 0.0000 YZZ= 0.9868 YYZ= -3.4047 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -433.7730 YYYY= -338.8194 ZZZZ= -91.4193 XXXY= 0.0015 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.1330 ZZZX= 0.0000 ZZZY= 1.5663 XXYY= -107.0983 XXZZ= -78.2950 YYZZ= -72.9630 XXYZ= 0.0259 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.255158135416D+02 E-N=-9.885978729858D+02 KE= 2.307500388748D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009550421 0.057066638 0.001047915 2 6 -0.135681871 0.018191496 0.094450857 3 6 -0.002423277 -0.024098207 0.019759010 4 6 0.007999610 -0.028207542 0.010831825 5 6 0.101221106 -0.075215152 -0.108436457 6 6 0.024211899 0.051286447 -0.011507981 7 1 0.008053538 0.005766793 -0.017817411 8 1 -0.068820152 0.019527158 0.037617725 9 1 0.046310798 -0.025866557 -0.060982315 10 1 0.005039921 0.006954265 0.012162252 11 1 -0.014222594 0.014549901 0.001260248 12 1 0.013635612 0.003565476 0.004801310 13 1 0.016913039 -0.013856259 -0.011092800 14 1 0.014773206 -0.009387108 -0.005443056 15 1 -0.009723094 0.000271389 0.015536609 16 1 -0.016838164 -0.000548737 0.017812269 ------------------------------------------------------------------- Cartesian Forces: Max 0.135681871 RMS 0.040872965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110876371 RMS 0.037404316 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 -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00712 0.01747 0.01765 0.01765 0.03085 Eigenvalues --- 0.03173 0.03593 0.03684 0.04789 0.04805 Eigenvalues --- 0.04908 0.04994 0.05096 0.05913 0.07398 Eigenvalues --- 0.07439 0.07704 0.08243 0.08409 0.08857 Eigenvalues --- 0.08868 0.09991 0.10185 0.12647 0.15995 Eigenvalues --- 0.16000 0.17448 0.21937 0.34394 0.34396 Eigenvalues --- 0.34396 0.34396 0.34414 0.34416 0.34416 Eigenvalues --- 0.34416 0.34562 0.34562 0.37486 0.39997 Eigenvalues --- 0.40884 0.420391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D30 D26 D15 1 0.22901 0.22200 0.22106 0.22106 0.22042 D11 D12 D27 D28 D23 1 0.22042 0.21884 0.21311 0.20069 0.20069 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05224 -0.05224 0.01840 0.04908 2 R2 -0.58433 0.58433 0.00000 0.01747 3 R3 0.00446 -0.00446 0.00130 0.01765 4 R4 0.00334 -0.00334 -0.03566 0.01765 5 R5 -0.05224 0.05224 -0.06959 0.03085 6 R6 0.00000 0.00000 0.00000 0.03173 7 R7 0.58433 -0.58433 0.00000 0.03593 8 R8 -0.00446 0.00446 0.06971 0.03684 9 R9 -0.00334 0.00334 0.00231 0.04789 10 R10 -0.05224 0.05224 0.00000 0.04805 11 R11 -0.00334 0.00334 0.00000 0.00712 12 R12 -0.00446 0.00446 0.00000 0.04994 13 R13 0.05224 -0.05224 0.00576 0.05096 14 R14 0.00000 0.00000 -0.00076 0.05913 15 R15 0.00334 -0.00334 0.00000 0.07398 16 R16 0.00446 -0.00446 -0.00853 0.07439 17 A1 0.11368 -0.11368 -0.01533 0.07704 18 A2 -0.01371 0.01371 0.00000 0.08243 19 A3 -0.01280 0.01280 0.00104 0.08409 20 A4 0.03412 -0.03412 0.00166 0.08857 21 A5 -0.00794 0.00794 0.00000 0.08868 22 A6 -0.01819 0.01819 0.00000 0.09991 23 A7 0.00040 -0.00040 -0.08309 0.10185 24 A8 -0.01022 0.01022 0.00000 0.12647 25 A9 0.00981 -0.00981 0.00075 0.15995 26 A10 -0.11334 0.11334 0.00000 0.16000 27 A11 0.03595 -0.03595 0.00000 0.17448 28 A12 0.03365 -0.03365 0.06856 0.21937 29 A13 -0.03735 0.03735 0.00151 0.34394 30 A14 0.00528 -0.00528 -0.00935 0.34396 31 A15 0.03052 -0.03052 0.00000 0.34396 32 A16 -0.11334 0.11334 -0.00935 0.34396 33 A17 0.00528 -0.00528 0.00117 0.34414 34 A18 -0.03735 0.03735 -0.01009 0.34416 35 A19 0.03365 -0.03365 -0.00034 0.34416 36 A20 0.03595 -0.03595 -0.01010 0.34416 37 A21 0.03052 -0.03052 -0.02231 0.34562 38 A22 0.00040 -0.00040 -0.02230 0.34562 39 A23 0.00981 -0.00981 0.00000 0.37486 40 A24 -0.01022 0.01022 0.00000 0.39997 41 A25 0.11368 -0.11368 -0.02316 0.40884 42 A26 -0.00794 0.00794 -0.07648 0.42039 43 A27 0.03412 -0.03412 0.000001000.00000 44 A28 -0.01280 0.01280 0.000001000.00000 45 A29 -0.01371 0.01371 0.000001000.00000 46 A30 -0.01819 0.01819 0.000001000.00000 47 D1 0.05517 -0.05517 0.000001000.00000 48 D2 0.05492 -0.05492 0.000001000.00000 49 D3 0.16579 -0.16579 0.000001000.00000 50 D4 0.16553 -0.16553 0.000001000.00000 51 D5 0.00131 -0.00131 0.000001000.00000 52 D6 0.00106 -0.00106 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01617 0.01617 0.000001000.00000 55 D9 -0.00867 0.00867 0.000001000.00000 56 D10 0.00867 -0.00867 0.000001000.00000 57 D11 -0.00749 0.00749 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01617 -0.01617 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00749 -0.00749 0.000001000.00000 62 D16 0.05541 -0.05541 0.000001000.00000 63 D17 0.16154 -0.16154 0.000001000.00000 64 D18 0.00489 -0.00489 0.000001000.00000 65 D19 0.05569 -0.05569 0.000001000.00000 66 D20 0.16181 -0.16181 0.000001000.00000 67 D21 0.00517 -0.00517 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01817 0.01817 0.000001000.00000 70 D24 -0.00465 0.00465 0.000001000.00000 71 D25 0.00465 -0.00465 0.000001000.00000 72 D26 -0.01352 0.01352 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01817 -0.01817 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01352 -0.01352 0.000001000.00000 77 D31 -0.05541 0.05541 0.000001000.00000 78 D32 -0.05569 0.05569 0.000001000.00000 79 D33 -0.00490 0.00490 0.000001000.00000 80 D34 -0.00517 0.00517 0.000001000.00000 81 D35 -0.16154 0.16154 0.000001000.00000 82 D36 -0.16181 0.16181 0.000001000.00000 83 D37 -0.05517 0.05517 0.000001000.00000 84 D38 -0.00131 0.00131 0.000001000.00000 85 D39 -0.16579 0.16579 0.000001000.00000 86 D40 -0.05492 0.05492 0.000001000.00000 87 D41 -0.00106 0.00106 0.000001000.00000 88 D42 -0.16553 0.16553 0.000001000.00000 RFO step: Lambda0=5.521417519D-02 Lambda=-1.28367414D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.112 Iteration 1 RMS(Cart)= 0.03557307 RMS(Int)= 0.00315383 Iteration 2 RMS(Cart)= 0.00442659 RMS(Int)= 0.00024823 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00024822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68565 -0.09372 0.00000 0.00817 0.00818 2.69382 R2 4.73233 0.11088 0.00000 -0.16264 -0.16271 4.56962 R3 2.06633 -0.01562 0.00000 -0.00034 -0.00034 2.06599 R4 2.06668 -0.01464 0.00000 -0.00061 -0.00061 2.06606 R5 2.69808 -0.06348 0.00000 -0.02432 -0.02433 2.67375 R6 2.06391 -0.04461 0.00000 -0.00529 -0.00529 2.05862 R7 4.65942 0.08703 0.00000 0.23000 0.23007 4.88948 R8 2.06633 -0.01295 0.00000 -0.00305 -0.00305 2.06328 R9 2.06667 -0.01181 0.00000 -0.00254 -0.00254 2.06414 R10 2.69808 -0.06348 0.00000 -0.02432 -0.02433 2.67375 R11 2.06668 -0.01181 0.00000 -0.00254 -0.00254 2.06414 R12 2.06633 -0.01295 0.00000 -0.00306 -0.00306 2.06328 R13 2.68565 -0.09372 0.00000 0.00817 0.00818 2.69382 R14 2.06391 -0.04461 0.00000 -0.00529 -0.00529 2.05862 R15 2.06667 -0.01464 0.00000 -0.00061 -0.00061 2.06606 R16 2.06633 -0.01562 0.00000 -0.00034 -0.00034 2.06599 A1 1.39222 0.04313 0.00000 0.04982 0.04972 1.44194 A2 2.12210 -0.00349 0.00000 -0.00572 -0.00683 2.11526 A3 2.09452 -0.00651 0.00000 -0.00547 -0.00563 2.08889 A4 1.73100 0.01500 0.00000 0.01538 0.01572 1.74672 A5 1.87376 -0.05333 0.00000 -0.01475 -0.01477 1.85899 A6 2.02243 0.00780 0.00000 -0.00507 -0.00532 2.01711 A7 2.18746 0.06303 0.00000 0.00878 0.00879 2.19625 A8 2.04757 -0.03211 0.00000 -0.00792 -0.00793 2.03964 A9 2.04815 -0.03088 0.00000 -0.00085 -0.00087 2.04729 A10 1.40676 0.04966 0.00000 -0.02633 -0.02640 1.38036 A11 2.09526 -0.01004 0.00000 0.01029 0.00985 2.10512 A12 2.06809 -0.01381 0.00000 0.00858 0.00813 2.07622 A13 1.89696 0.01088 0.00000 -0.01032 -0.01021 1.88675 A14 2.05026 -0.05698 0.00000 -0.01137 -0.01122 2.03904 A15 1.89892 0.01869 0.00000 0.01377 0.01344 1.91236 A16 1.40676 0.04966 0.00000 -0.02632 -0.02640 1.38036 A17 2.05026 -0.05698 0.00000 -0.01137 -0.01122 2.03904 A18 1.89696 0.01088 0.00000 -0.01032 -0.01021 1.88676 A19 2.06809 -0.01381 0.00000 0.00858 0.00813 2.07622 A20 2.09526 -0.01004 0.00000 0.01029 0.00985 2.10512 A21 1.89892 0.01869 0.00000 0.01377 0.01344 1.91236 A22 2.18746 0.06303 0.00000 0.00878 0.00879 2.19625 A23 2.04816 -0.03088 0.00000 -0.00085 -0.00087 2.04729 A24 2.04757 -0.03211 0.00000 -0.00792 -0.00793 2.03964 A25 1.39222 0.04313 0.00000 0.04982 0.04972 1.44193 A26 1.87376 -0.05333 0.00000 -0.01475 -0.01477 1.85899 A27 1.73100 0.01500 0.00000 0.01538 0.01572 1.74672 A28 2.09452 -0.00651 0.00000 -0.00547 -0.00563 2.08889 A29 2.12210 -0.00349 0.00000 -0.00572 -0.00683 2.11527 A30 2.02243 0.00780 0.00000 -0.00507 -0.00532 2.01712 D1 1.90854 -0.07207 0.00000 -0.00243 -0.00248 1.90606 D2 -1.23488 -0.04901 0.00000 0.00426 0.00422 -1.23067 D3 -2.72447 -0.02790 0.00000 0.04651 0.04634 -2.67813 D4 0.41530 -0.00485 0.00000 0.05320 0.05303 0.46833 D5 0.08934 -0.03443 0.00000 -0.01301 -0.01299 0.07635 D6 -3.05408 -0.01137 0.00000 -0.00632 -0.00629 -3.06037 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06691 -0.00621 0.00000 -0.00764 -0.00731 -2.07422 D9 2.10598 -0.00178 0.00000 -0.00356 -0.00296 2.10302 D10 -2.10598 0.00178 0.00000 0.00356 0.00296 -2.10302 D11 2.11029 -0.00443 0.00000 -0.00408 -0.00435 2.10595 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.06691 0.00621 0.00000 0.00764 0.00731 2.07422 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11029 0.00443 0.00000 0.00408 0.00435 -2.10594 D16 -1.91562 0.06926 0.00000 0.03955 0.03946 -1.87616 D17 2.51355 0.02911 0.00000 0.06610 0.06624 2.57980 D18 0.11321 0.02911 0.00000 0.01351 0.01338 0.12658 D19 1.22780 0.04620 0.00000 0.03286 0.03274 1.26054 D20 -0.62621 0.00605 0.00000 0.05941 0.05953 -0.56669 D21 -3.02656 0.00605 0.00000 0.00682 0.00666 -3.01990 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04759 0.00452 0.00000 -0.00439 -0.00433 2.04325 D24 -2.07125 -0.00401 0.00000 -0.00314 -0.00319 -2.07444 D25 2.07125 0.00401 0.00000 0.00314 0.00319 2.07444 D26 -2.16434 0.00853 0.00000 -0.00125 -0.00114 -2.16549 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04759 -0.00452 0.00000 0.00439 0.00433 -2.04325 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16434 -0.00853 0.00000 0.00125 0.00114 2.16549 D31 1.91562 -0.06926 0.00000 -0.03955 -0.03946 1.87616 D32 -1.22780 -0.04620 0.00000 -0.03286 -0.03274 -1.26054 D33 -0.11320 -0.02911 0.00000 -0.01351 -0.01338 -0.12658 D34 3.02656 -0.00605 0.00000 -0.00682 -0.00666 3.01990 D35 -2.51355 -0.02911 0.00000 -0.06610 -0.06624 -2.57979 D36 0.62622 -0.00605 0.00000 -0.05942 -0.05953 0.56669 D37 -1.90853 0.07207 0.00000 0.00244 0.00248 -1.90605 D38 -0.08934 0.03443 0.00000 0.01301 0.01299 -0.07635 D39 2.72447 0.02790 0.00000 -0.04650 -0.04634 2.67814 D40 1.23488 0.04901 0.00000 -0.00426 -0.00422 1.23067 D41 3.05408 0.01137 0.00000 0.00632 0.00629 3.06037 D42 -0.41529 0.00485 0.00000 -0.05320 -0.05303 -0.46833 Item Value Threshold Converged? Maximum Force 0.110876 0.000450 NO RMS Force 0.037404 0.000300 NO Maximum Displacement 0.095617 0.001800 NO RMS Displacement 0.038720 0.001200 NO Predicted change in Energy=-1.960276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427179 -2.179544 1.549282 2 6 0 -0.774031 -0.917462 1.436924 3 6 0 -1.276245 0.217610 0.757737 4 6 0 0.606359 -0.524662 -0.854556 5 6 0 0.718846 -1.506072 0.158401 6 6 0 0.332267 -2.873258 0.042464 7 1 0 -1.230135 -2.845986 2.393246 8 1 0 0.200674 -0.823412 1.914257 9 1 0 1.133621 -1.191256 1.115268 10 1 0 -0.159316 -3.221420 -0.869930 11 1 0 0.807753 -3.649484 0.647966 12 1 0 -2.370959 -2.349417 1.024155 13 1 0 -1.043687 1.224492 1.110181 14 1 0 -2.296662 0.192669 0.368851 15 1 0 0.303323 -0.832451 -1.857821 16 1 0 1.332616 0.287564 -0.924924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425510 0.000000 3 C 2.528967 1.414886 0.000000 4 C 3.557014 2.703821 2.587403 0.000000 5 C 2.644529 2.051771 2.703825 1.414886 0.000000 6 C 2.418138 2.644533 3.557020 2.528967 1.425510 7 H 1.093273 2.200406 3.473130 4.394255 3.253986 8 H 2.149932 1.089377 2.145357 2.814277 1.953857 9 H 2.778989 1.953858 2.814283 2.145358 1.089377 10 H 2.923281 3.317782 3.965320 2.803391 2.184274 11 H 2.822767 3.253988 4.394259 3.473132 2.200407 12 H 1.093314 2.184274 2.803392 3.965314 3.317779 13 H 3.453598 2.183447 1.091838 3.105219 3.386501 14 H 2.788694 2.166005 1.092294 3.230916 3.467463 15 H 4.051870 3.467458 3.230914 1.092294 2.166005 16 H 4.452503 3.386498 3.105221 1.091838 2.183446 6 7 8 9 10 6 C 0.000000 7 H 2.822768 0.000000 8 H 2.778991 2.523380 0.000000 9 H 2.149932 3.155741 1.282218 0.000000 10 H 1.093314 3.454841 3.692118 3.119978 0.000000 11 H 1.093273 2.800821 3.155743 2.523379 1.849992 12 H 2.923279 1.849992 3.119979 3.692116 3.039625 13 H 4.452508 4.271979 2.527625 3.252158 4.946624 14 H 4.051877 3.803824 3.107634 3.773490 4.214123 15 H 2.788694 4.947463 3.773486 3.107635 2.626241 16 H 3.453597 5.234222 3.252154 2.527625 3.813378 11 12 13 14 15 11 H 0.000000 12 H 3.454838 0.000000 13 H 5.234225 3.813381 0.000000 14 H 4.947468 2.626242 1.784425 0.000000 15 H 3.803826 4.214115 3.854152 3.573355 0.000000 16 H 4.271979 4.946620 3.265930 3.854156 1.784425 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 -1.209053 1.266013 0.183709 2 6 0 -1.025885 -0.015773 -0.412573 3 6 0 -1.293718 -1.261466 0.202585 4 6 0 1.293685 -1.261494 0.202586 5 6 0 1.025885 -0.015796 -0.412573 6 6 0 1.209085 1.265987 0.183709 7 1 0 -1.400386 2.152482 -0.426873 8 1 0 -0.641108 -0.034190 -1.431567 9 1 0 0.641109 -0.034202 -1.431568 10 1 0 1.519830 1.337214 1.229509 11 1 0 1.400435 2.152452 -0.426873 12 1 0 -1.519795 1.337249 1.229511 13 1 0 -1.632989 -2.113006 -0.390614 14 1 0 -1.786695 -1.274871 1.177213 15 1 0 1.786659 -1.274913 1.177215 16 1 0 1.632941 -2.113041 -0.390613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2680392 3.6546990 2.2597586 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7904067602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004154 0.000000 -0.000001 Ang= 0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724092. 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. SCF Done: E(RHF) = -231.433976608 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017558968 0.022859100 -0.017216493 2 6 -0.116434588 0.052519350 0.069288497 3 6 -0.013382483 -0.035504312 0.047941726 4 6 0.029438176 -0.052387573 0.011268684 5 6 0.091603018 -0.029506224 -0.108878030 6 6 -0.007101538 0.032582885 0.003903566 7 1 0.005891987 0.008302943 -0.015017257 8 1 -0.055716078 0.014570102 0.029113499 9 1 0.035759174 -0.021496623 -0.049227413 10 1 0.006265865 0.006814409 0.011469962 11 1 -0.010497540 0.014765045 -0.000980900 12 1 0.012877343 0.004207953 0.005808320 13 1 0.018525415 -0.012480452 -0.014118176 14 1 0.013849087 -0.008410976 -0.005744766 15 1 -0.009534855 0.000808936 0.014282214 16 1 -0.019101951 0.002355438 0.018106566 ------------------------------------------------------------------- Cartesian Forces: Max 0.116434588 RMS 0.036335207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089724649 RMS 0.031312783 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15367 0.00699 0.01760 0.01765 0.01905 Eigenvalues --- 0.03151 0.03323 0.03716 0.04677 0.04692 Eigenvalues --- 0.05140 0.05200 0.05479 0.05960 0.07405 Eigenvalues --- 0.07448 0.07810 0.08121 0.08290 0.08685 Eigenvalues --- 0.08754 0.10022 0.11325 0.12516 0.15979 Eigenvalues --- 0.16000 0.17511 0.22001 0.34360 0.34395 Eigenvalues --- 0.34396 0.34396 0.34406 0.34414 0.34416 Eigenvalues --- 0.34416 0.34539 0.34562 0.36970 0.37584 Eigenvalues --- 0.39969 0.420051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D42 D3 1 0.57933 -0.57747 -0.17032 0.17032 -0.17010 D39 D35 D17 D36 D20 1 0.17010 0.16761 -0.16761 0.16734 -0.16734 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05211 -0.05211 -0.02101 -0.15367 2 R2 -0.57933 0.57933 0.00000 0.00699 3 R3 0.00445 -0.00445 0.00000 0.01760 4 R4 0.00333 -0.00333 0.00000 0.01765 5 R5 -0.05178 0.05178 -0.00617 0.01905 6 R6 0.00015 -0.00015 0.00000 0.03151 7 R7 0.57747 -0.57747 -0.01292 0.03323 8 R8 -0.00435 0.00435 0.00000 0.03716 9 R9 -0.00325 0.00325 -0.01017 0.04677 10 R10 -0.05177 0.05177 0.00001 0.04692 11 R11 -0.00325 0.00325 0.03909 0.05140 12 R12 -0.00435 0.00435 0.00000 0.05200 13 R13 0.05211 -0.05211 0.04620 0.05479 14 R14 0.00015 -0.00015 0.00565 0.05960 15 R15 0.00333 -0.00333 0.00100 0.07405 16 R16 0.00445 -0.00445 0.00000 0.07448 17 A1 0.11195 -0.11195 -0.00532 0.07810 18 A2 -0.01954 0.01954 0.00000 0.08121 19 A3 -0.01512 0.01512 -0.00274 0.08290 20 A4 0.04072 -0.04072 0.00210 0.08685 21 A5 -0.00106 0.00106 0.00000 0.08754 22 A6 -0.02237 0.02237 0.00000 0.10022 23 A7 -0.00031 0.00031 -0.08487 0.11325 24 A8 -0.00967 0.00967 0.00000 0.12516 25 A9 0.00998 -0.00998 0.00028 0.15979 26 A10 -0.11268 0.11268 0.00000 0.16000 27 A11 0.03335 -0.03335 0.00000 0.17511 28 A12 0.03182 -0.03182 0.05938 0.22001 29 A13 -0.04189 0.04189 -0.00929 0.34360 30 A14 -0.00001 0.00001 -0.00207 0.34395 31 A15 0.03383 -0.03383 0.00001 0.34396 32 A16 -0.11267 0.11267 -0.00007 0.34396 33 A17 -0.00001 0.00001 0.00011 0.34406 34 A18 -0.04189 0.04189 0.00079 0.34414 35 A19 0.03182 -0.03182 0.00000 0.34416 36 A20 0.03335 -0.03335 0.00000 0.34416 37 A21 0.03383 -0.03383 -0.03009 0.34539 38 A22 -0.00031 0.00031 0.00000 0.34562 39 A23 0.00998 -0.00998 -0.02232 0.36970 40 A24 -0.00967 0.00967 0.00000 0.37584 41 A25 0.11195 -0.11195 0.00000 0.39969 42 A26 -0.00106 0.00106 -0.07206 0.42005 43 A27 0.04072 -0.04072 0.000001000.00000 44 A28 -0.01512 0.01512 0.000001000.00000 45 A29 -0.01954 0.01954 0.000001000.00000 46 A30 -0.02237 0.02237 0.000001000.00000 47 D1 0.05494 -0.05494 0.000001000.00000 48 D2 0.05516 -0.05516 0.000001000.00000 49 D3 0.17010 -0.17010 0.000001000.00000 50 D4 0.17032 -0.17032 0.000001000.00000 51 D5 -0.00576 0.00576 0.000001000.00000 52 D6 -0.00554 0.00554 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01411 0.01411 0.000001000.00000 55 D9 -0.00718 0.00718 0.000001000.00000 56 D10 0.00718 -0.00718 0.000001000.00000 57 D11 -0.00693 0.00693 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01411 -0.01411 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00693 -0.00693 0.000001000.00000 62 D16 0.05420 -0.05420 0.000001000.00000 63 D17 0.16761 -0.16761 0.000001000.00000 64 D18 -0.00310 0.00310 0.000001000.00000 65 D19 0.05393 -0.05393 0.000001000.00000 66 D20 0.16734 -0.16734 0.000001000.00000 67 D21 -0.00337 0.00337 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01721 0.01721 0.000001000.00000 70 D24 -0.00670 0.00670 0.000001000.00000 71 D25 0.00670 -0.00670 0.000001000.00000 72 D26 -0.01052 0.01052 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01721 -0.01721 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01052 -0.01052 0.000001000.00000 77 D31 -0.05420 0.05420 0.000001000.00000 78 D32 -0.05393 0.05393 0.000001000.00000 79 D33 0.00309 -0.00309 0.000001000.00000 80 D34 0.00337 -0.00337 0.000001000.00000 81 D35 -0.16761 0.16761 0.000001000.00000 82 D36 -0.16734 0.16734 0.000001000.00000 83 D37 -0.05494 0.05494 0.000001000.00000 84 D38 0.00576 -0.00576 0.000001000.00000 85 D39 -0.17010 0.17010 0.000001000.00000 86 D40 -0.05516 0.05516 0.000001000.00000 87 D41 0.00554 -0.00554 0.000001000.00000 88 D42 -0.17032 0.17032 0.000001000.00000 RFO step: Lambda0=2.821548918D-03 Lambda=-8.91902006D-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)= 0.07158357 RMS(Int)= 0.00245412 Iteration 2 RMS(Cart)= 0.00315751 RMS(Int)= 0.00049398 Iteration 3 RMS(Cart)= 0.00000855 RMS(Int)= 0.00049394 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69382 -0.05915 0.00000 -0.03498 -0.03498 2.65884 R2 4.56962 0.07084 0.00000 0.20233 0.20232 4.77194 R3 2.06599 -0.01559 0.00000 -0.01091 -0.01091 2.05507 R4 2.06606 -0.01456 0.00000 -0.01011 -0.01011 2.05595 R5 2.67375 -0.08245 0.00000 -0.04586 -0.04586 2.62788 R6 2.05862 -0.03584 0.00000 -0.02295 -0.02295 2.03567 R7 4.88948 0.08972 0.00000 0.09789 0.09790 4.98738 R8 2.06328 -0.01212 0.00000 -0.00765 -0.00765 2.05562 R9 2.06414 -0.01070 0.00000 -0.00677 -0.00677 2.05737 R10 2.67375 -0.08245 0.00000 -0.04586 -0.04586 2.62788 R11 2.06414 -0.01070 0.00000 -0.00677 -0.00677 2.05737 R12 2.06328 -0.01212 0.00000 -0.00765 -0.00765 2.05562 R13 2.69382 -0.05915 0.00000 -0.03498 -0.03498 2.65884 R14 2.05862 -0.03584 0.00000 -0.02295 -0.02295 2.03567 R15 2.06606 -0.01456 0.00000 -0.01011 -0.01011 2.05595 R16 2.06599 -0.01559 0.00000 -0.01091 -0.01091 2.05507 A1 1.44194 0.04038 0.00000 0.04362 0.04266 1.48460 A2 2.11526 -0.00479 0.00000 -0.00414 -0.00458 2.11068 A3 2.08889 -0.00609 0.00000 -0.00611 -0.00531 2.08357 A4 1.74672 0.01100 0.00000 0.00955 0.01010 1.75682 A5 1.85899 -0.04398 0.00000 -0.05105 -0.05088 1.80811 A6 2.01711 0.00741 0.00000 0.00873 0.00850 2.02562 A7 2.19625 0.04789 0.00000 0.03392 0.03400 2.23025 A8 2.03964 -0.02265 0.00000 -0.01390 -0.01421 2.02543 A9 2.04729 -0.02532 0.00000 -0.02016 -0.02047 2.02681 A10 1.38036 0.03445 0.00000 0.06269 0.06198 1.44234 A11 2.10512 -0.00588 0.00000 -0.00976 -0.01070 2.09442 A12 2.07622 -0.00923 0.00000 -0.01298 -0.01146 2.06476 A13 1.88675 0.00869 0.00000 0.01280 0.01328 1.90003 A14 2.03904 -0.04744 0.00000 -0.06403 -0.06407 1.97498 A15 1.91236 0.01583 0.00000 0.01371 0.01326 1.92562 A16 1.38036 0.03445 0.00000 0.06269 0.06198 1.44235 A17 2.03904 -0.04744 0.00000 -0.06403 -0.06407 1.97497 A18 1.88676 0.00869 0.00000 0.01280 0.01328 1.90004 A19 2.07622 -0.00923 0.00000 -0.01298 -0.01146 2.06476 A20 2.10512 -0.00588 0.00000 -0.00976 -0.01070 2.09442 A21 1.91236 0.01583 0.00000 0.01371 0.01326 1.92562 A22 2.19625 0.04789 0.00000 0.03392 0.03400 2.23025 A23 2.04729 -0.02532 0.00000 -0.02016 -0.02047 2.02682 A24 2.03964 -0.02265 0.00000 -0.01390 -0.01421 2.02542 A25 1.44193 0.04038 0.00000 0.04362 0.04266 1.48460 A26 1.85899 -0.04398 0.00000 -0.05105 -0.05088 1.80811 A27 1.74672 0.01100 0.00000 0.00955 0.01010 1.75682 A28 2.08889 -0.00609 0.00000 -0.00611 -0.00531 2.08357 A29 2.11527 -0.00479 0.00000 -0.00414 -0.00458 2.11068 A30 2.01712 0.00741 0.00000 0.00873 0.00850 2.02562 D1 1.90606 -0.05864 0.00000 -0.10322 -0.10352 1.80254 D2 -1.23067 -0.03756 0.00000 -0.06640 -0.06642 -1.29708 D3 -2.67813 -0.02154 0.00000 -0.06592 -0.06633 -2.74446 D4 0.46833 -0.00046 0.00000 -0.02910 -0.02923 0.43911 D5 0.07635 -0.03033 0.00000 -0.06857 -0.06862 0.00773 D6 -3.06037 -0.00926 0.00000 -0.03176 -0.03152 -3.09189 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07422 -0.00376 0.00000 -0.00449 -0.00377 -2.07799 D9 2.10302 -0.00012 0.00000 0.00103 0.00151 2.10453 D10 -2.10302 0.00012 0.00000 -0.00103 -0.00151 -2.10453 D11 2.10595 -0.00364 0.00000 -0.00552 -0.00528 2.10067 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07422 0.00376 0.00000 0.00449 0.00377 2.07799 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10594 0.00364 0.00000 0.00552 0.00527 -2.10067 D16 -1.87616 0.06034 0.00000 0.09368 0.09383 -1.78234 D17 2.57980 0.03065 0.00000 0.04318 0.04360 2.62340 D18 0.12658 0.02362 0.00000 0.05252 0.05256 0.17914 D19 1.26054 0.03919 0.00000 0.05674 0.05672 1.31726 D20 -0.56669 0.00949 0.00000 0.00624 0.00649 -0.56019 D21 -3.01990 0.00247 0.00000 0.01557 0.01545 -3.00445 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04325 0.00383 0.00000 0.01219 0.01084 2.05410 D24 -2.07444 -0.00266 0.00000 -0.00595 -0.00691 -2.08135 D25 2.07444 0.00266 0.00000 0.00595 0.00691 2.08135 D26 -2.16549 0.00649 0.00000 0.01814 0.01775 -2.14774 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04325 -0.00383 0.00000 -0.01219 -0.01084 -2.05410 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16549 -0.00649 0.00000 -0.01814 -0.01775 2.14774 D31 1.87616 -0.06034 0.00000 -0.09368 -0.09383 1.78234 D32 -1.26054 -0.03919 0.00000 -0.05674 -0.05672 -1.31726 D33 -0.12658 -0.02362 0.00000 -0.05252 -0.05256 -0.17914 D34 3.01990 -0.00247 0.00000 -0.01557 -0.01545 3.00446 D35 -2.57979 -0.03065 0.00000 -0.04318 -0.04360 -2.62339 D36 0.56669 -0.00949 0.00000 -0.00624 -0.00649 0.56020 D37 -1.90605 0.05864 0.00000 0.10322 0.10352 -1.80254 D38 -0.07635 0.03033 0.00000 0.06857 0.06862 -0.00773 D39 2.67814 0.02154 0.00000 0.06591 0.06633 2.74446 D40 1.23067 0.03756 0.00000 0.06640 0.06641 1.29708 D41 3.06037 0.00926 0.00000 0.03176 0.03152 3.09190 D42 -0.46833 0.00046 0.00000 0.02910 0.02923 -0.43910 Item Value Threshold Converged? Maximum Force 0.089725 0.000450 NO RMS Force 0.031313 0.000300 NO Maximum Displacement 0.288651 0.001800 NO RMS Displacement 0.072462 0.001200 NO Predicted change in Energy=-1.036595D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462220 -2.156301 1.583572 2 6 0 -0.860224 -0.886858 1.507679 3 6 0 -1.290932 0.218329 0.781825 4 6 0 0.629366 -0.538804 -0.862750 5 6 0 0.800851 -1.541785 0.085108 6 6 0 0.375125 -2.880728 0.010040 7 1 0 -1.274377 -2.814444 2.428684 8 1 0 0.063838 -0.768432 2.048520 9 1 0 1.286369 -1.250452 1.001526 10 1 0 -0.163034 -3.221039 -0.872137 11 1 0 0.855657 -3.654273 0.604488 12 1 0 -2.372582 -2.349861 1.020155 13 1 0 -1.072594 1.222359 1.138946 14 1 0 -2.280428 0.184779 0.328979 15 1 0 0.262920 -0.818009 -1.849187 16 1 0 1.359510 0.263430 -0.943947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406999 0.000000 3 C 2.512172 1.390616 0.000000 4 C 3.602154 2.821162 2.639208 0.000000 5 C 2.782897 2.282939 2.821165 1.390616 0.000000 6 C 2.525200 2.782900 3.602160 2.512172 1.406999 7 H 1.087498 2.176088 3.451106 4.431287 3.379138 8 H 2.114524 1.077230 2.100861 2.974565 2.235229 9 H 2.951962 2.235230 2.974570 2.100862 1.077230 10 H 2.975241 3.405584 3.979573 2.796850 2.159927 11 H 2.928323 3.379140 4.431291 3.451107 2.176089 12 H 1.087963 2.159928 2.796851 3.979567 3.405580 13 H 3.429992 2.151711 1.087788 3.163092 3.501552 14 H 2.779230 2.134178 1.088713 3.226560 3.540448 15 H 4.068287 3.540444 3.226558 1.088713 2.134179 16 H 4.495065 3.501550 3.163094 1.087788 2.151710 6 7 8 9 10 6 C 0.000000 7 H 2.928325 0.000000 8 H 2.951965 2.474168 0.000000 9 H 2.114523 3.322689 1.680214 0.000000 10 H 1.087962 3.506540 3.820601 3.081330 0.000000 11 H 1.087498 2.927464 3.322692 2.474167 1.845493 12 H 2.975239 1.845493 3.081331 3.820598 3.036746 13 H 4.495069 4.242630 2.466181 3.420290 4.961405 14 H 4.068294 3.796872 3.059577 3.903107 4.186363 15 H 2.779230 4.964797 3.903102 3.059578 2.628805 16 H 3.429990 5.271176 3.420287 2.466183 3.803264 11 12 13 14 15 11 H 0.000000 12 H 3.506536 0.000000 13 H 5.271179 3.803267 0.000000 14 H 4.964801 2.628806 1.786471 0.000000 15 H 3.796873 4.186355 3.856895 3.495512 0.000000 16 H 4.242630 4.961401 3.342621 3.856899 1.786471 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 -1.262591 1.257694 0.181955 2 6 0 -1.141469 -0.013989 -0.407788 3 6 0 -1.319613 -1.253789 0.196342 4 6 0 1.319595 -1.253804 0.196342 5 6 0 1.141469 -0.014001 -0.407788 6 6 0 1.262609 1.257680 0.181956 7 1 0 -1.463719 2.138045 -0.423999 8 1 0 -0.840107 -0.029096 -1.441895 9 1 0 0.840107 -0.029103 -1.441895 10 1 0 1.518383 1.334765 1.236612 11 1 0 1.463745 2.138030 -0.423998 12 1 0 -1.518363 1.334783 1.236612 13 1 0 -1.671323 -2.099372 -0.390662 14 1 0 -1.747767 -1.283692 1.196884 15 1 0 1.747746 -1.283713 1.196886 16 1 0 1.671298 -2.099390 -0.390661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3103717 3.3683346 2.1578360 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1152626458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000636 0.000000 -0.000003 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724043. 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. SCF Done: E(RHF) = -231.506865659 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014062348 0.021042515 -0.018001880 2 6 -0.059847469 0.017116147 0.038896209 3 6 -0.016560555 -0.020471295 0.024293333 4 6 0.014456826 -0.032700784 -0.002270979 5 6 0.045935873 -0.024592426 -0.051698220 6 6 -0.008366444 0.029886133 0.001206793 7 1 0.006397908 0.004771347 -0.012995699 8 1 -0.017773586 0.004999304 0.012565630 9 1 0.014526724 -0.007735896 -0.015096977 10 1 0.004833191 0.003387074 0.008400885 11 1 -0.010168552 0.011303208 0.001192127 12 1 0.008747727 0.001843903 0.005048821 13 1 0.017369399 -0.009738825 -0.012663305 14 1 0.011816898 -0.005452994 -0.006494244 15 1 -0.008860106 0.002699589 0.011214365 16 1 -0.016570181 0.003642999 0.016403141 ------------------------------------------------------------------- Cartesian Forces: Max 0.059847469 RMS 0.019622424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040599234 RMS 0.014173669 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17859 0.00643 0.01762 0.01804 0.01922 Eigenvalues --- 0.02365 0.03076 0.04109 0.04683 0.05110 Eigenvalues --- 0.05403 0.05509 0.05892 0.06700 0.07364 Eigenvalues --- 0.07668 0.07934 0.07948 0.08260 0.08341 Eigenvalues --- 0.08404 0.10160 0.12197 0.15144 0.15971 Eigenvalues --- 0.15987 0.17735 0.31971 0.34304 0.34394 Eigenvalues --- 0.34396 0.34396 0.34406 0.34414 0.34416 Eigenvalues --- 0.34416 0.34562 0.36450 0.37843 0.39453 Eigenvalues --- 0.40110 0.531931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58282 -0.57914 -0.16887 0.16886 -0.16845 D42 D36 D20 D35 D17 1 0.16845 0.16472 -0.16472 0.16470 -0.16470 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05232 -0.05232 -0.01034 -0.17859 2 R2 -0.58282 0.58282 0.00000 0.00643 3 R3 0.00454 -0.00454 0.00000 0.01762 4 R4 0.00341 -0.00341 0.00000 0.01804 5 R5 -0.05147 0.05147 -0.00267 0.01922 6 R6 0.00028 -0.00028 -0.02024 0.02365 7 R7 0.57914 -0.57914 0.00000 0.03076 8 R8 -0.00432 0.00432 0.00000 0.04109 9 R9 -0.00321 0.00321 0.01070 0.04683 10 R10 -0.05147 0.05147 0.00000 0.05110 11 R11 -0.00321 0.00321 0.00000 0.05403 12 R12 -0.00432 0.00432 0.00327 0.05509 13 R13 0.05233 -0.05233 0.00213 0.05892 14 R14 0.00028 -0.00028 0.00118 0.06700 15 R15 0.00341 -0.00341 0.00000 0.07364 16 R16 0.00454 -0.00454 -0.00322 0.07668 17 A1 0.11208 -0.11208 0.00044 0.07934 18 A2 -0.02273 0.02273 0.00000 0.07948 19 A3 -0.01309 0.01309 0.00608 0.08260 20 A4 0.04102 -0.04102 0.00000 0.08341 21 A5 -0.00296 0.00296 0.01049 0.08404 22 A6 -0.02120 0.02120 0.00000 0.10160 23 A7 -0.00058 0.00058 0.00000 0.12197 24 A8 -0.00945 0.00945 -0.01893 0.15144 25 A9 0.01003 -0.01003 0.00032 0.15971 26 A10 -0.11325 0.11325 0.00000 0.15987 27 A11 0.03825 -0.03825 0.00000 0.17735 28 A12 0.02961 -0.02961 0.00482 0.31971 29 A13 -0.04292 0.04292 -0.01297 0.34304 30 A14 0.00241 -0.00241 -0.00085 0.34394 31 A15 0.03259 -0.03259 0.00001 0.34396 32 A16 -0.11325 0.11325 -0.00002 0.34396 33 A17 0.00241 -0.00241 0.00154 0.34406 34 A18 -0.04292 0.04292 -0.00006 0.34414 35 A19 0.02961 -0.02961 0.00000 0.34416 36 A20 0.03825 -0.03825 0.00000 0.34416 37 A21 0.03259 -0.03259 0.00000 0.34562 38 A22 -0.00058 0.00058 0.00157 0.36450 39 A23 0.01003 -0.01003 0.00000 0.37843 40 A24 -0.00945 0.00945 -0.01447 0.39453 41 A25 0.11208 -0.11208 0.00000 0.40110 42 A26 -0.00296 0.00296 -0.05406 0.53193 43 A27 0.04102 -0.04102 0.000001000.00000 44 A28 -0.01309 0.01309 0.000001000.00000 45 A29 -0.02273 0.02273 0.000001000.00000 46 A30 -0.02120 0.02120 0.000001000.00000 47 D1 0.05485 -0.05485 0.000001000.00000 48 D2 0.05443 -0.05443 0.000001000.00000 49 D3 0.16887 -0.16887 0.000001000.00000 50 D4 0.16845 -0.16845 0.000001000.00000 51 D5 -0.00375 0.00375 0.000001000.00000 52 D6 -0.00417 0.00417 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01205 0.01205 0.000001000.00000 55 D9 -0.00390 0.00390 0.000001000.00000 56 D10 0.00390 -0.00390 0.000001000.00000 57 D11 -0.00815 0.00815 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01205 -0.01205 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00815 -0.00815 0.000001000.00000 62 D16 0.05295 -0.05295 0.000001000.00000 63 D17 0.16470 -0.16470 0.000001000.00000 64 D18 -0.00180 0.00180 0.000001000.00000 65 D19 0.05296 -0.05296 0.000001000.00000 66 D20 0.16472 -0.16472 0.000001000.00000 67 D21 -0.00179 0.00179 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01455 0.01455 0.000001000.00000 70 D24 -0.00243 0.00243 0.000001000.00000 71 D25 0.00243 -0.00243 0.000001000.00000 72 D26 -0.01212 0.01212 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01455 -0.01455 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01212 -0.01212 0.000001000.00000 77 D31 -0.05295 0.05295 0.000001000.00000 78 D32 -0.05297 0.05297 0.000001000.00000 79 D33 0.00180 -0.00180 0.000001000.00000 80 D34 0.00178 -0.00178 0.000001000.00000 81 D35 -0.16470 0.16470 0.000001000.00000 82 D36 -0.16472 0.16472 0.000001000.00000 83 D37 -0.05485 0.05485 0.000001000.00000 84 D38 0.00376 -0.00376 0.000001000.00000 85 D39 -0.16886 0.16886 0.000001000.00000 86 D40 -0.05443 0.05443 0.000001000.00000 87 D41 0.00417 -0.00417 0.000001000.00000 88 D42 -0.16845 0.16845 0.000001000.00000 RFO step: Lambda0=5.963135597D-04 Lambda=-2.11409488D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06692456 RMS(Int)= 0.00397234 Iteration 2 RMS(Cart)= 0.00407668 RMS(Int)= 0.00158767 Iteration 3 RMS(Cart)= 0.00002643 RMS(Int)= 0.00158758 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00158758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65884 -0.04060 0.00000 -0.03654 -0.03654 2.62231 R2 4.77194 0.02031 0.00000 -0.00127 -0.00138 4.77055 R3 2.05507 -0.01188 0.00000 -0.01931 -0.01931 2.03576 R4 2.05595 -0.01026 0.00000 -0.01564 -0.01564 2.04031 R5 2.62788 -0.03863 0.00000 -0.03319 -0.03320 2.59468 R6 2.03567 -0.00839 0.00000 0.01361 0.01361 2.04928 R7 4.98738 0.02887 0.00000 -0.09552 -0.09541 4.89197 R8 2.05562 -0.00966 0.00000 -0.01522 -0.01522 2.04040 R9 2.05737 -0.00787 0.00000 -0.01145 -0.01145 2.04592 R10 2.62788 -0.03863 0.00000 -0.03319 -0.03320 2.59468 R11 2.05737 -0.00787 0.00000 -0.01145 -0.01145 2.04592 R12 2.05562 -0.00966 0.00000 -0.01522 -0.01522 2.04040 R13 2.65884 -0.04060 0.00000 -0.03654 -0.03654 2.62231 R14 2.03567 -0.00839 0.00000 0.01361 0.01361 2.04928 R15 2.05595 -0.01026 0.00000 -0.01564 -0.01564 2.04031 R16 2.05507 -0.01188 0.00000 -0.01931 -0.01931 2.03576 A1 1.48460 0.01489 0.00000 0.03513 0.03939 1.52399 A2 2.11068 -0.00243 0.00000 -0.00138 -0.00131 2.10937 A3 2.08357 -0.00107 0.00000 0.00541 0.00497 2.08854 A4 1.75682 0.00265 0.00000 -0.05252 -0.05448 1.70234 A5 1.80811 -0.01817 0.00000 -0.01958 -0.02109 1.78702 A6 2.02562 0.00348 0.00000 0.00985 0.00910 2.03472 A7 2.23025 0.00608 0.00000 -0.06604 -0.06792 2.16233 A8 2.02543 -0.00376 0.00000 0.02936 0.02832 2.05375 A9 2.02681 -0.00275 0.00000 0.03337 0.03219 2.05900 A10 1.44234 0.01294 0.00000 0.05337 0.05771 1.50005 A11 2.09442 -0.00197 0.00000 0.00928 0.00943 2.10385 A12 2.06476 -0.00157 0.00000 0.01790 0.01819 2.08295 A13 1.90003 -0.00132 0.00000 -0.06873 -0.07225 1.82779 A14 1.97498 -0.02339 0.00000 -0.07334 -0.07507 1.89990 A15 1.92562 0.01027 0.00000 0.03179 0.02703 1.95265 A16 1.44235 0.01294 0.00000 0.05337 0.05771 1.50005 A17 1.97497 -0.02339 0.00000 -0.07334 -0.07507 1.89990 A18 1.90004 -0.00132 0.00000 -0.06873 -0.07225 1.82779 A19 2.06476 -0.00157 0.00000 0.01790 0.01819 2.08295 A20 2.09442 -0.00197 0.00000 0.00928 0.00943 2.10385 A21 1.92562 0.01027 0.00000 0.03179 0.02703 1.95265 A22 2.23025 0.00608 0.00000 -0.06604 -0.06792 2.16233 A23 2.02682 -0.00275 0.00000 0.03337 0.03219 2.05900 A24 2.02542 -0.00376 0.00000 0.02936 0.02833 2.05375 A25 1.48460 0.01489 0.00000 0.03513 0.03939 1.52399 A26 1.80811 -0.01817 0.00000 -0.01958 -0.02109 1.78702 A27 1.75682 0.00265 0.00000 -0.05252 -0.05448 1.70234 A28 2.08357 -0.00107 0.00000 0.00541 0.00497 2.08854 A29 2.11068 -0.00243 0.00000 -0.00138 -0.00131 2.10937 A30 2.02562 0.00348 0.00000 0.00985 0.00910 2.03472 D1 1.80254 -0.02726 0.00000 -0.11571 -0.11476 1.68778 D2 -1.29708 -0.01424 0.00000 -0.01714 -0.01727 -1.31435 D3 -2.74446 -0.01536 0.00000 -0.15613 -0.15485 -2.89931 D4 0.43911 -0.00234 0.00000 -0.05756 -0.05736 0.38175 D5 0.00773 -0.01466 0.00000 -0.11304 -0.11307 -0.10534 D6 -3.09189 -0.00164 0.00000 -0.01447 -0.01557 -3.10747 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07799 -0.00166 0.00000 -0.01291 -0.01293 -2.09092 D9 2.10453 0.00005 0.00000 0.00392 0.00350 2.10802 D10 -2.10453 -0.00005 0.00000 -0.00392 -0.00350 -2.10802 D11 2.10067 -0.00170 0.00000 -0.01682 -0.01643 2.08424 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07799 0.00166 0.00000 0.01291 0.01293 2.09092 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10067 0.00170 0.00000 0.01682 0.01643 -2.08424 D16 -1.78234 0.02816 0.00000 0.10919 0.10724 -1.67510 D17 2.62340 0.02247 0.00000 0.15804 0.15703 2.78043 D18 0.17914 0.00824 0.00000 0.05539 0.05484 0.23397 D19 1.31726 0.01511 0.00000 0.01047 0.00938 1.32664 D20 -0.56019 0.00942 0.00000 0.05931 0.05918 -0.50101 D21 -3.00445 -0.00481 0.00000 -0.04334 -0.04302 -3.04747 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05410 0.00182 0.00000 0.03592 0.03447 2.08857 D24 -2.08135 -0.00199 0.00000 -0.02388 -0.02244 -2.10380 D25 2.08135 0.00199 0.00000 0.02388 0.02244 2.10380 D26 -2.14774 0.00381 0.00000 0.05979 0.05692 -2.09082 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05410 -0.00182 0.00000 -0.03592 -0.03447 -2.08857 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14774 -0.00381 0.00000 -0.05979 -0.05692 2.09082 D31 1.78234 -0.02816 0.00000 -0.10919 -0.10724 1.67510 D32 -1.31726 -0.01511 0.00000 -0.01047 -0.00938 -1.32664 D33 -0.17914 -0.00824 0.00000 -0.05539 -0.05484 -0.23397 D34 3.00446 0.00481 0.00000 0.04334 0.04302 3.04747 D35 -2.62339 -0.02247 0.00000 -0.15804 -0.15703 -2.78043 D36 0.56020 -0.00942 0.00000 -0.05932 -0.05918 0.50102 D37 -1.80254 0.02726 0.00000 0.11571 0.11476 -1.68778 D38 -0.00773 0.01466 0.00000 0.11304 0.11306 0.10534 D39 2.74446 0.01536 0.00000 0.15613 0.15485 2.89931 D40 1.29708 0.01424 0.00000 0.01714 0.01727 1.31435 D41 3.09190 0.00164 0.00000 0.01447 0.01557 3.10747 D42 -0.43910 0.00234 0.00000 0.05756 0.05736 -0.38175 Item Value Threshold Converged? Maximum Force 0.040599 0.000450 NO RMS Force 0.014174 0.000300 NO Maximum Displacement 0.204540 0.001800 NO RMS Displacement 0.068702 0.001200 NO Predicted change in Energy=-3.288903D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459086 -2.125227 1.572338 2 6 0 -0.869343 -0.869131 1.578475 3 6 0 -1.275936 0.171527 0.780369 4 6 0 0.607627 -0.571122 -0.832744 5 6 0 0.872984 -1.556094 0.086318 6 6 0 0.377725 -2.849443 -0.000738 7 1 0 -1.258864 -2.833504 2.358968 8 1 0 0.040671 -0.742844 2.154602 9 1 0 1.394606 -1.276674 0.995070 10 1 0 -0.174412 -3.152313 -0.877743 11 1 0 0.783570 -3.638793 0.609793 12 1 0 -2.348306 -2.295193 0.984016 13 1 0 -1.029577 1.190369 1.039388 14 1 0 -2.225260 0.104754 0.264165 15 1 0 0.167496 -0.838659 -1.785031 16 1 0 1.253348 0.290259 -0.915745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387664 0.000000 3 C 2.436357 1.373047 0.000000 4 C 3.531425 2.843277 2.588720 0.000000 5 C 2.823246 2.394609 2.843279 1.373047 0.000000 6 C 2.524467 2.823248 3.531428 2.436357 1.387664 7 H 1.077280 2.149339 3.394477 4.334649 3.367713 8 H 2.121152 1.084434 2.111408 3.045515 2.373166 9 H 3.032630 2.373166 3.045518 2.111409 1.084434 10 H 2.950964 3.424742 3.874352 2.697435 2.138777 11 H 2.871739 3.367714 4.334651 3.394477 2.149339 12 H 1.079687 2.138777 2.697435 3.874348 3.424739 13 H 3.385512 2.134907 1.079733 3.047650 3.474355 14 H 2.696508 2.124705 1.082655 3.112116 3.519824 15 H 3.946259 3.519821 3.112114 1.082655 2.124705 16 H 4.402548 3.474354 3.047651 1.079733 2.134907 6 7 8 9 10 6 C 0.000000 7 H 2.871740 0.000000 8 H 3.032632 2.470104 0.000000 9 H 2.121152 3.365240 1.860814 0.000000 10 H 1.079686 3.428407 3.879035 3.080141 0.000000 11 H 1.077280 2.807070 3.365242 2.470104 1.834981 12 H 2.950963 1.834981 3.080141 3.879033 2.987744 13 H 4.402550 4.240922 2.475166 3.459037 4.823442 14 H 3.946263 3.735703 3.070280 3.942841 4.014775 15 H 2.696507 4.815251 3.942839 3.070280 2.508599 16 H 3.385511 5.176181 3.459035 2.475167 3.727096 11 12 13 14 15 11 H 0.000000 12 H 3.428404 0.000000 13 H 5.176183 3.727097 0.000000 14 H 4.815253 2.508599 1.791421 0.000000 15 H 3.735704 4.014770 3.677946 3.288543 0.000000 16 H 4.240921 4.823439 3.137593 3.677950 1.791421 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 -1.262229 1.220317 0.196253 2 6 0 -1.197304 -0.008722 -0.444732 3 6 0 -1.294364 -1.215821 0.202377 4 6 0 1.294355 -1.215828 0.202377 5 6 0 1.197305 -0.008728 -0.444732 6 6 0 1.262238 1.220310 0.196253 7 1 0 -1.403529 2.129198 -0.364552 8 1 0 -0.930407 -0.015067 -1.495789 9 1 0 0.930407 -0.015071 -1.495789 10 1 0 1.493878 1.261847 1.249980 11 1 0 1.403542 2.129190 -0.364551 12 1 0 -1.493867 1.261856 1.249980 13 1 0 -1.568803 -2.108429 -0.339617 14 1 0 -1.644277 -1.242121 1.226590 15 1 0 1.644266 -1.242131 1.226590 16 1 0 1.568791 -2.108437 -0.339617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4534592 3.3398465 2.2058075 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5762320751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001717 0.000000 -0.000001 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724057. 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. SCF Done: E(RHF) = -231.542072230 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017461232 0.009464804 -0.009286332 2 6 -0.038792281 0.002852778 0.025047243 3 6 -0.005752268 0.000056711 0.008131648 4 6 0.007735681 -0.005261303 -0.003420035 5 6 0.026184977 -0.022766515 -0.030600285 6 6 -0.005496500 0.018516730 0.010375263 7 1 0.003916156 0.000636930 -0.006228314 8 1 -0.017169173 0.003115876 0.005565936 9 1 0.007357716 -0.006554521 -0.015439293 10 1 0.001787191 0.001252571 0.004257040 11 1 -0.005612081 0.004393737 0.001931831 12 1 0.004278074 0.000270547 0.002123970 13 1 0.012986624 -0.005480880 -0.008252716 14 1 0.008360904 -0.005116698 -0.004502904 15 1 -0.006710820 0.000825823 0.008404985 16 1 -0.010535430 0.003793410 0.011891963 ------------------------------------------------------------------- Cartesian Forces: Max 0.038792281 RMS 0.012104291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020652501 RMS 0.008879611 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.23256 0.00611 0.01004 0.01756 0.01877 Eigenvalues --- 0.02042 0.03272 0.04198 0.05059 0.05547 Eigenvalues --- 0.05596 0.05675 0.06081 0.07240 0.07326 Eigenvalues --- 0.07781 0.07869 0.08063 0.08134 0.08153 Eigenvalues --- 0.08323 0.10090 0.12319 0.15416 0.15825 Eigenvalues --- 0.15917 0.17413 0.31984 0.34370 0.34396 Eigenvalues --- 0.34396 0.34398 0.34414 0.34416 0.34416 Eigenvalues --- 0.34442 0.34562 0.37915 0.39097 0.39947 Eigenvalues --- 0.41148 0.526631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59158 -0.53296 -0.17176 -0.17176 0.16622 R1 D35 D17 D36 D20 1 0.16622 -0.14743 0.14743 -0.14107 0.14107 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05159 0.16622 -0.00095 -0.23256 2 R2 -0.57890 -0.53296 0.00000 0.00611 3 R3 0.00437 -0.00512 -0.03699 0.01004 4 R4 0.00326 -0.00488 0.00000 0.01756 5 R5 -0.05191 -0.17176 0.00000 0.01877 6 R6 -0.00003 0.02207 -0.00945 0.02042 7 R7 0.57941 0.59158 0.00000 0.03272 8 R8 -0.00447 -0.00598 0.00000 0.04198 9 R9 -0.00334 -0.00239 -0.01726 0.05059 10 R10 -0.05191 -0.17176 0.00000 0.05547 11 R11 -0.00334 -0.00239 0.00000 0.05596 12 R12 -0.00447 -0.00598 0.00097 0.05675 13 R13 0.05159 0.16622 -0.00166 0.06081 14 R14 -0.00003 0.02207 0.00234 0.07240 15 R15 0.00326 -0.00488 0.00000 0.07326 16 R16 0.00437 -0.00512 0.01033 0.07781 17 A1 0.11270 0.10611 0.00000 0.07869 18 A2 -0.01968 -0.01553 0.00163 0.08063 19 A3 -0.01192 -0.02219 0.00000 0.08134 20 A4 0.03712 0.00242 -0.00588 0.08153 21 A5 -0.00205 0.01991 -0.00691 0.08323 22 A6 -0.01881 -0.00633 0.00000 0.10090 23 A7 0.00000 -0.05182 0.00000 0.12319 24 A8 -0.00985 0.03408 -0.02031 0.15416 25 A9 0.00980 0.01664 0.00000 0.15825 26 A10 -0.11206 -0.11755 0.00302 0.15917 27 A11 0.03347 0.03039 0.00000 0.17413 28 A12 0.02406 0.03162 0.00871 0.31984 29 A13 -0.03805 -0.02115 -0.00912 0.34370 30 A14 0.00070 0.01142 -0.00002 0.34396 31 A15 0.02723 0.01144 -0.00001 0.34396 32 A16 -0.11206 -0.11755 -0.00101 0.34398 33 A17 0.00070 0.01141 -0.00112 0.34414 34 A18 -0.03805 -0.02115 0.00000 0.34416 35 A19 0.02406 0.03162 0.00000 0.34416 36 A20 0.03347 0.03039 -0.00738 0.34442 37 A21 0.02723 0.01144 0.00000 0.34562 38 A22 0.00000 -0.05182 0.00000 0.37915 39 A23 0.00980 0.01664 0.00874 0.39097 40 A24 -0.00985 0.03408 0.00000 0.39947 41 A25 0.11270 0.10611 -0.01311 0.41148 42 A26 -0.00205 0.01991 -0.06400 0.52663 43 A27 0.03712 0.00242 0.000001000.00000 44 A28 -0.01192 -0.02219 0.000001000.00000 45 A29 -0.01968 -0.01553 0.000001000.00000 46 A30 -0.01881 -0.00633 0.000001000.00000 47 D1 0.05889 0.06349 0.000001000.00000 48 D2 0.05851 0.07111 0.000001000.00000 49 D3 0.16879 0.12915 0.000001000.00000 50 D4 0.16841 0.13677 0.000001000.00000 51 D5 -0.00240 -0.01853 0.000001000.00000 52 D6 -0.00278 -0.01091 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01312 -0.00267 0.000001000.00000 55 D9 -0.00475 -0.00224 0.000001000.00000 56 D10 0.00475 0.00224 0.000001000.00000 57 D11 -0.00838 -0.00043 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01312 0.00267 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00838 0.00043 0.000001000.00000 62 D16 0.06018 0.05578 0.000001000.00000 63 D17 0.16801 0.14743 0.000001000.00000 64 D18 -0.00006 0.00570 0.000001000.00000 65 D19 0.05910 0.04941 0.000001000.00000 66 D20 0.16693 0.14107 0.000001000.00000 67 D21 -0.00114 -0.00066 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01387 -0.00656 0.000001000.00000 70 D24 -0.00241 0.00099 0.000001000.00000 71 D25 0.00241 -0.00100 0.000001000.00000 72 D26 -0.01146 -0.00756 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01387 0.00656 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01146 0.00756 0.000001000.00000 77 D31 -0.06018 -0.05578 0.000001000.00000 78 D32 -0.05910 -0.04941 0.000001000.00000 79 D33 0.00006 -0.00570 0.000001000.00000 80 D34 0.00114 0.00066 0.000001000.00000 81 D35 -0.16801 -0.14743 0.000001000.00000 82 D36 -0.16693 -0.14107 0.000001000.00000 83 D37 -0.05889 -0.06349 0.000001000.00000 84 D38 0.00240 0.01853 0.000001000.00000 85 D39 -0.16879 -0.12915 0.000001000.00000 86 D40 -0.05851 -0.07110 0.000001000.00000 87 D41 0.00278 0.01091 0.000001000.00000 88 D42 -0.16841 -0.13677 0.000001000.00000 RFO step: Lambda0=3.854307613D-06 Lambda=-4.26712589D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.07350013 RMS(Int)= 0.00359149 Iteration 2 RMS(Cart)= 0.00409173 RMS(Int)= 0.00142512 Iteration 3 RMS(Cart)= 0.00001805 RMS(Int)= 0.00142505 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00142505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62231 -0.02065 0.00000 -0.00959 -0.00958 2.61272 R2 4.77055 0.00896 0.00000 -0.11667 -0.11640 4.65415 R3 2.03576 -0.00424 0.00000 -0.00575 -0.00575 2.03001 R4 2.04031 -0.00472 0.00000 -0.00861 -0.00861 2.03170 R5 2.59468 -0.01072 0.00000 0.00137 0.00137 2.59605 R6 2.04928 -0.01109 0.00000 -0.01254 -0.01254 2.03675 R7 4.89197 0.01125 0.00000 -0.13896 -0.13923 4.75274 R8 2.04040 -0.00419 0.00000 -0.00738 -0.00738 2.03302 R9 2.04592 -0.00487 0.00000 -0.01120 -0.01120 2.03472 R10 2.59468 -0.01071 0.00000 0.00137 0.00137 2.59605 R11 2.04592 -0.00487 0.00000 -0.01120 -0.01120 2.03472 R12 2.04040 -0.00419 0.00000 -0.00738 -0.00738 2.03302 R13 2.62231 -0.02065 0.00000 -0.00959 -0.00958 2.61272 R14 2.04928 -0.01109 0.00000 -0.01254 -0.01254 2.03675 R15 2.04031 -0.00472 0.00000 -0.00861 -0.00861 2.03170 R16 2.03576 -0.00424 0.00000 -0.00575 -0.00575 2.03001 A1 1.52399 0.01141 0.00000 0.05934 0.06169 1.58568 A2 2.10937 -0.00071 0.00000 0.00705 0.00725 2.11663 A3 2.08854 -0.00091 0.00000 -0.00498 -0.00443 2.08412 A4 1.70234 0.00231 0.00000 -0.02927 -0.03085 1.67149 A5 1.78702 -0.01415 0.00000 -0.04714 -0.04786 1.73916 A6 2.03472 0.00164 0.00000 0.00353 0.00244 2.03716 A7 2.16233 0.00900 0.00000 -0.02789 -0.02894 2.13339 A8 2.05375 -0.00521 0.00000 0.00960 0.00851 2.06226 A9 2.05900 -0.00483 0.00000 0.00818 0.00709 2.06610 A10 1.50005 0.01119 0.00000 0.06458 0.06674 1.56679 A11 2.10385 -0.00089 0.00000 0.01313 0.01367 2.11753 A12 2.08295 -0.00159 0.00000 0.00261 0.00358 2.08653 A13 1.82779 -0.00214 0.00000 -0.06514 -0.06733 1.76046 A14 1.89990 -0.01810 0.00000 -0.09723 -0.09852 1.80138 A15 1.95265 0.00693 0.00000 0.03720 0.03133 1.98398 A16 1.50005 0.01119 0.00000 0.06458 0.06673 1.56679 A17 1.89990 -0.01810 0.00000 -0.09723 -0.09852 1.80138 A18 1.82779 -0.00214 0.00000 -0.06514 -0.06733 1.76046 A19 2.08295 -0.00159 0.00000 0.00261 0.00358 2.08653 A20 2.10385 -0.00089 0.00000 0.01313 0.01367 2.11753 A21 1.95265 0.00693 0.00000 0.03720 0.03133 1.98398 A22 2.16233 0.00900 0.00000 -0.02789 -0.02894 2.13339 A23 2.05900 -0.00483 0.00000 0.00818 0.00709 2.06610 A24 2.05375 -0.00521 0.00000 0.00960 0.00851 2.06226 A25 1.52399 0.01141 0.00000 0.05935 0.06169 1.58568 A26 1.78702 -0.01415 0.00000 -0.04714 -0.04786 1.73916 A27 1.70234 0.00231 0.00000 -0.02927 -0.03085 1.67149 A28 2.08854 -0.00091 0.00000 -0.00498 -0.00443 2.08412 A29 2.10937 -0.00071 0.00000 0.00705 0.00725 2.11663 A30 2.03472 0.00164 0.00000 0.00353 0.00244 2.03716 D1 1.68778 -0.02020 0.00000 -0.12221 -0.12163 1.56615 D2 -1.31435 -0.01088 0.00000 -0.03647 -0.03638 -1.35073 D3 -2.89931 -0.01073 0.00000 -0.12073 -0.11992 -3.01923 D4 0.38175 -0.00140 0.00000 -0.03500 -0.03467 0.34708 D5 -0.10534 -0.01035 0.00000 -0.10145 -0.10145 -0.20679 D6 -3.10747 -0.00102 0.00000 -0.01571 -0.01621 -3.12367 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09092 -0.00063 0.00000 -0.00493 -0.00428 -2.09520 D9 2.10802 0.00078 0.00000 0.01389 0.01353 2.12155 D10 -2.10802 -0.00078 0.00000 -0.01389 -0.01353 -2.12155 D11 2.08424 -0.00141 0.00000 -0.01882 -0.01781 2.06643 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09092 0.00063 0.00000 0.00493 0.00428 2.09520 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08424 0.00141 0.00000 0.01882 0.01781 -2.06643 D16 -1.67510 0.02021 0.00000 0.12003 0.11937 -1.55573 D17 2.78043 0.01615 0.00000 0.15659 0.15620 2.93663 D18 0.23397 0.00552 0.00000 0.04505 0.04458 0.27856 D19 1.32664 0.01084 0.00000 0.03415 0.03404 1.36068 D20 -0.50101 0.00678 0.00000 0.07071 0.07087 -0.43014 D21 -3.04747 -0.00385 0.00000 -0.04083 -0.04075 -3.08822 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08857 0.00021 0.00000 0.01457 0.01236 2.10093 D24 -2.10380 -0.00187 0.00000 -0.02587 -0.02398 -2.12778 D25 2.10380 0.00187 0.00000 0.02587 0.02398 2.12778 D26 -2.09082 0.00209 0.00000 0.04044 0.03634 -2.05448 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08857 -0.00021 0.00000 -0.01457 -0.01236 -2.10093 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.09082 -0.00209 0.00000 -0.04044 -0.03634 2.05448 D31 1.67510 -0.02021 0.00000 -0.12003 -0.11937 1.55573 D32 -1.32664 -0.01084 0.00000 -0.03415 -0.03404 -1.36068 D33 -0.23397 -0.00552 0.00000 -0.04505 -0.04458 -0.27855 D34 3.04747 0.00385 0.00000 0.04083 0.04075 3.08822 D35 -2.78043 -0.01615 0.00000 -0.15659 -0.15620 -2.93663 D36 0.50102 -0.00678 0.00000 -0.07071 -0.07087 0.43015 D37 -1.68778 0.02020 0.00000 0.12221 0.12163 -1.56615 D38 0.10534 0.01035 0.00000 0.10145 0.10145 0.20679 D39 2.89931 0.01073 0.00000 0.12073 0.11992 3.01923 D40 1.31435 0.01088 0.00000 0.03647 0.03638 1.35073 D41 3.10747 0.00102 0.00000 0.01571 0.01620 3.12367 D42 -0.38175 0.00140 0.00000 0.03500 0.03467 -0.34707 Item Value Threshold Converged? Maximum Force 0.020653 0.000450 NO RMS Force 0.008880 0.000300 NO Maximum Displacement 0.220424 0.001800 NO RMS Displacement 0.074186 0.001200 NO Predicted change in Energy=-2.514674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432639 -2.124219 1.553331 2 6 0 -0.891735 -0.854340 1.633314 3 6 0 -1.246956 0.149429 0.765263 4 6 0 0.582999 -0.572083 -0.801940 5 6 0 0.930203 -1.572692 0.072977 6 6 0 0.359355 -2.830764 0.018638 7 1 0 -1.229928 -2.865033 2.304386 8 1 0 -0.025194 -0.708980 2.257518 9 1 0 1.505940 -1.312674 0.946230 10 1 0 -0.232898 -3.105356 -0.835608 11 1 0 0.719211 -3.633538 0.635110 12 1 0 -2.287057 -2.295445 0.923607 13 1 0 -0.966403 1.171897 0.947611 14 1 0 -2.137206 0.045200 0.168659 15 1 0 0.050853 -0.817505 -1.705231 16 1 0 1.158698 0.334014 -0.872360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382594 0.000000 3 C 2.413505 1.373772 0.000000 4 C 3.466875 2.860940 2.515043 0.000000 5 C 2.842297 2.504025 2.860941 1.373771 0.000000 6 C 2.462870 2.842298 3.466877 2.413505 1.382594 7 H 1.074235 2.146531 3.384697 4.265394 3.363852 8 H 2.116526 1.077800 2.111017 3.122327 2.535942 9 H 3.108444 2.535942 3.122328 2.111017 1.077800 10 H 2.847637 3.405395 3.766261 2.661634 2.127766 11 H 2.784175 3.363852 4.265395 3.384697 2.146532 12 H 1.075128 2.127767 2.661634 3.766260 3.405394 13 H 3.383585 2.140420 1.075825 2.915998 3.448893 14 H 2.668354 2.122637 1.076729 2.953407 3.469254 15 H 3.811361 3.469253 2.953406 1.076729 2.122637 16 H 4.317628 3.448894 2.915999 1.075825 2.140420 6 7 8 9 10 6 C 0.000000 7 H 2.784176 0.000000 8 H 3.108445 2.470252 0.000000 9 H 2.116526 3.426278 2.104352 0.000000 10 H 1.075128 3.303238 3.918314 3.067933 0.000000 11 H 1.074235 2.678847 3.426279 2.470252 1.829891 12 H 2.847636 1.829891 3.067933 3.918313 2.823182 13 H 4.317629 4.266976 2.477787 3.505079 4.691779 14 H 3.811364 3.722088 3.064754 3.964966 3.815880 15 H 2.668354 4.680790 3.964964 3.064754 2.463944 16 H 3.383585 5.102073 3.505079 2.477787 3.710412 11 12 13 14 15 11 H 0.000000 12 H 3.303236 0.000000 13 H 5.102073 3.710412 0.000000 14 H 4.680791 2.463945 1.801940 0.000000 15 H 3.722089 3.815877 3.468443 3.007212 0.000000 16 H 4.266976 4.691778 2.920684 3.468446 1.801940 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 -1.231433 1.208145 0.202212 2 6 0 -1.252013 -0.003565 -0.463299 3 6 0 -1.257523 -1.205219 0.202467 4 6 0 1.257519 -1.205222 0.202467 5 6 0 1.252013 -0.003567 -0.463299 6 6 0 1.231437 1.208142 0.202212 7 1 0 -1.339421 2.136838 -0.326794 8 1 0 -1.052176 -0.005624 -1.522408 9 1 0 1.052176 -0.005626 -1.522408 10 1 0 1.411594 1.231621 1.261878 11 1 0 1.339426 2.136835 -0.326794 12 1 0 -1.411589 1.231624 1.261878 13 1 0 -1.460344 -2.128396 -0.311349 14 1 0 -1.503609 -1.230575 1.250391 15 1 0 1.503603 -1.230579 1.250391 16 1 0 1.460340 -2.128399 -0.311350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766979 3.3863135 2.2458853 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4630414300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001342 0.000000 -0.000001 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. 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. SCF Done: E(RHF) = -231.566886327 A.U. after 13 cycles NFock= 13 Conv=0.14D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018696140 0.004159896 -0.006682197 2 6 -0.030178057 0.000828015 0.008314308 3 6 0.004183054 0.000064297 0.002976298 4 6 0.002479666 0.000735891 0.004434872 5 6 0.009659874 -0.014879329 -0.025803502 6 6 -0.005422333 0.013669401 0.013973383 7 1 0.001755276 0.000736542 -0.002616407 8 1 -0.009237101 0.002538264 0.005203006 9 1 0.006320959 -0.003595938 -0.008121166 10 1 0.000172649 -0.000454206 0.001670607 11 1 -0.002168210 0.002283518 0.000743731 12 1 0.001315126 -0.000904615 0.000692245 13 1 0.008255451 -0.003744685 -0.003788226 14 1 0.004187295 -0.003274460 -0.003223061 15 1 -0.004535789 0.000164879 0.004247632 16 1 -0.005483999 0.001672529 0.007978476 ------------------------------------------------------------------- Cartesian Forces: Max 0.030178057 RMS 0.008381274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013928490 RMS 0.005736136 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.23180 0.00592 0.01380 0.01730 0.01900 Eigenvalues --- 0.02220 0.03475 0.04386 0.05477 0.05670 Eigenvalues --- 0.05700 0.05876 0.06369 0.07277 0.07490 Eigenvalues --- 0.07755 0.07780 0.07898 0.08020 0.08371 Eigenvalues --- 0.08490 0.09701 0.12858 0.15436 0.15548 Eigenvalues --- 0.15683 0.17574 0.31907 0.34383 0.34396 Eigenvalues --- 0.34396 0.34401 0.34413 0.34416 0.34416 Eigenvalues --- 0.34438 0.34562 0.37924 0.39044 0.39871 Eigenvalues --- 0.41167 0.520651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59532 -0.53334 -0.17176 -0.17176 0.16592 R1 D35 D17 D36 D20 1 0.16592 -0.14503 0.14503 -0.14154 0.14154 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05174 0.16592 -0.00141 -0.23180 2 R2 -0.57873 -0.53334 0.00000 0.00592 3 R3 0.00444 -0.00513 -0.02791 0.01380 4 R4 0.00332 -0.00485 0.00000 0.01730 5 R5 -0.05167 -0.17176 0.00000 0.01900 6 R6 0.00001 0.02215 -0.01445 0.02220 7 R7 0.57873 0.59532 0.00000 0.03475 8 R8 -0.00441 -0.00595 0.00000 0.04386 9 R9 -0.00329 -0.00231 -0.01417 0.05477 10 R10 -0.05166 -0.17176 -0.00539 0.05670 11 R11 -0.00329 -0.00231 0.00000 0.05700 12 R12 -0.00441 -0.00595 0.00000 0.05876 13 R13 0.05174 0.16592 0.00083 0.06369 14 R14 0.00001 0.02215 0.00248 0.07277 15 R15 0.00332 -0.00485 0.00000 0.07490 16 R16 0.00444 -0.00513 0.00000 0.07755 17 A1 0.11103 0.10456 0.00504 0.07780 18 A2 -0.02028 -0.01590 0.00000 0.07898 19 A3 -0.01022 -0.02053 -0.00079 0.08020 20 A4 0.03640 0.00197 -0.00137 0.08371 21 A5 -0.00017 0.02150 0.00112 0.08490 22 A6 -0.01730 -0.00518 0.00000 0.09701 23 A7 0.00005 -0.05044 0.00000 0.12858 24 A8 -0.00997 0.03247 0.01006 0.15436 25 A9 0.00993 0.01643 0.00000 0.15548 26 A10 -0.11098 -0.11148 0.00412 0.15683 27 A11 0.02953 0.02535 0.00000 0.17574 28 A12 0.01710 0.02466 0.00924 0.31907 29 A13 -0.03635 -0.02200 -0.00271 0.34383 30 A14 0.00013 0.01083 -0.00001 0.34396 31 A15 0.02236 0.00826 -0.00001 0.34396 32 A16 -0.11098 -0.11147 -0.00061 0.34401 33 A17 0.00013 0.01083 -0.00090 0.34413 34 A18 -0.03634 -0.02200 0.00000 0.34416 35 A19 0.01710 0.02466 0.00000 0.34416 36 A20 0.02953 0.02535 -0.00337 0.34438 37 A21 0.02236 0.00826 0.00000 0.34562 38 A22 0.00005 -0.05044 0.00000 0.37924 39 A23 0.00993 0.01643 0.00452 0.39044 40 A24 -0.00997 0.03247 0.00000 0.39871 41 A25 0.11103 0.10456 -0.00688 0.41167 42 A26 -0.00017 0.02150 -0.03672 0.52065 43 A27 0.03640 0.00197 0.000001000.00000 44 A28 -0.01022 -0.02053 0.000001000.00000 45 A29 -0.02028 -0.01590 0.000001000.00000 46 A30 -0.01730 -0.00518 0.000001000.00000 47 D1 0.06120 0.06676 0.000001000.00000 48 D2 0.05994 0.07219 0.000001000.00000 49 D3 0.17023 0.13182 0.000001000.00000 50 D4 0.16898 0.13725 0.000001000.00000 51 D5 -0.00150 -0.01588 0.000001000.00000 52 D6 -0.00275 -0.01046 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01230 -0.00296 0.000001000.00000 55 D9 -0.00337 -0.00253 0.000001000.00000 56 D10 0.00337 0.00253 0.000001000.00000 57 D11 -0.00893 -0.00043 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01230 0.00296 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00893 0.00043 0.000001000.00000 62 D16 0.06128 0.05304 0.000001000.00000 63 D17 0.16931 0.14503 0.000001000.00000 64 D18 -0.00107 0.00393 0.000001000.00000 65 D19 0.06008 0.04955 0.000001000.00000 66 D20 0.16811 0.14154 0.000001000.00000 67 D21 -0.00227 0.00044 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01221 -0.00309 0.000001000.00000 70 D24 -0.00127 0.00148 0.000001000.00000 71 D25 0.00127 -0.00148 0.000001000.00000 72 D26 -0.01094 -0.00457 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01221 0.00309 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01094 0.00457 0.000001000.00000 77 D31 -0.06128 -0.05304 0.000001000.00000 78 D32 -0.06008 -0.04955 0.000001000.00000 79 D33 0.00107 -0.00393 0.000001000.00000 80 D34 0.00227 -0.00044 0.000001000.00000 81 D35 -0.16931 -0.14503 0.000001000.00000 82 D36 -0.16812 -0.14154 0.000001000.00000 83 D37 -0.06119 -0.06676 0.000001000.00000 84 D38 0.00150 0.01589 0.000001000.00000 85 D39 -0.17023 -0.13182 0.000001000.00000 86 D40 -0.05994 -0.07219 0.000001000.00000 87 D41 0.00275 0.01046 0.000001000.00000 88 D42 -0.16898 -0.13725 0.000001000.00000 RFO step: Lambda0=8.636615552D-06 Lambda=-2.89422772D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.06505359 RMS(Int)= 0.00212103 Iteration 2 RMS(Cart)= 0.00291210 RMS(Int)= 0.00067504 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00067503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61272 -0.01168 0.00000 -0.00571 -0.00571 2.60702 R2 4.65415 0.00054 0.00000 -0.15986 -0.15976 4.49439 R3 2.03001 -0.00201 0.00000 -0.00295 -0.00295 2.02706 R4 2.03170 -0.00131 0.00000 -0.00132 -0.00132 2.03038 R5 2.59605 -0.00683 0.00000 -0.00495 -0.00495 2.59110 R6 2.03675 -0.00407 0.00000 -0.00118 -0.00118 2.03557 R7 4.75274 0.00086 0.00000 -0.16716 -0.16725 4.58549 R8 2.03302 -0.00205 0.00000 -0.00430 -0.00430 2.02871 R9 2.03472 -0.00136 0.00000 -0.00292 -0.00292 2.03180 R10 2.59605 -0.00683 0.00000 -0.00495 -0.00495 2.59110 R11 2.03472 -0.00136 0.00000 -0.00292 -0.00292 2.03181 R12 2.03302 -0.00205 0.00000 -0.00430 -0.00430 2.02871 R13 2.61272 -0.01168 0.00000 -0.00571 -0.00571 2.60702 R14 2.03675 -0.00407 0.00000 -0.00118 -0.00118 2.03557 R15 2.03170 -0.00131 0.00000 -0.00132 -0.00132 2.03038 R16 2.03001 -0.00201 0.00000 -0.00295 -0.00295 2.02706 A1 1.58568 0.00767 0.00000 0.05547 0.05556 1.64124 A2 2.11663 -0.00086 0.00000 -0.00101 -0.00143 2.11520 A3 2.08412 0.00012 0.00000 0.00048 0.00127 2.08539 A4 1.67149 0.00260 0.00000 -0.00202 -0.00220 1.66930 A5 1.73916 -0.00995 0.00000 -0.04957 -0.04973 1.68943 A6 2.03716 0.00054 0.00000 -0.00124 -0.00165 2.03551 A7 2.13339 0.00770 0.00000 -0.00406 -0.00450 2.12889 A8 2.06226 -0.00444 0.00000 -0.00205 -0.00249 2.05977 A9 2.06610 -0.00430 0.00000 -0.00433 -0.00476 2.06134 A10 1.56679 0.00758 0.00000 0.05719 0.05728 1.62406 A11 2.11753 -0.00106 0.00000 -0.00079 -0.00049 2.11703 A12 2.08653 -0.00042 0.00000 0.00246 0.00356 2.09009 A13 1.76046 -0.00078 0.00000 -0.03517 -0.03552 1.72493 A14 1.80138 -0.01251 0.00000 -0.08325 -0.08356 1.71782 A15 1.98398 0.00377 0.00000 0.02434 0.02151 2.00549 A16 1.56679 0.00758 0.00000 0.05719 0.05728 1.62406 A17 1.80138 -0.01251 0.00000 -0.08325 -0.08356 1.71782 A18 1.76046 -0.00078 0.00000 -0.03517 -0.03552 1.72494 A19 2.08653 -0.00042 0.00000 0.00246 0.00356 2.09009 A20 2.11753 -0.00106 0.00000 -0.00079 -0.00049 2.11703 A21 1.98398 0.00377 0.00000 0.02434 0.02151 2.00549 A22 2.13339 0.00770 0.00000 -0.00406 -0.00450 2.12889 A23 2.06610 -0.00430 0.00000 -0.00433 -0.00476 2.06134 A24 2.06226 -0.00444 0.00000 -0.00205 -0.00249 2.05977 A25 1.58568 0.00767 0.00000 0.05547 0.05556 1.64124 A26 1.73916 -0.00995 0.00000 -0.04957 -0.04973 1.68943 A27 1.67149 0.00260 0.00000 -0.00202 -0.00219 1.66930 A28 2.08412 0.00012 0.00000 0.00048 0.00127 2.08539 A29 2.11663 -0.00086 0.00000 -0.00101 -0.00143 2.11520 A30 2.03716 0.00054 0.00000 -0.00124 -0.00165 2.03551 D1 1.56615 -0.01393 0.00000 -0.10252 -0.10253 1.46362 D2 -1.35073 -0.00797 0.00000 -0.04803 -0.04801 -1.39875 D3 -3.01923 -0.00625 0.00000 -0.07092 -0.07091 -3.09014 D4 0.34708 -0.00029 0.00000 -0.01642 -0.01639 0.33068 D5 -0.20679 -0.00688 0.00000 -0.07741 -0.07751 -0.28430 D6 -3.12367 -0.00092 0.00000 -0.02291 -0.02299 3.13652 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09520 -0.00054 0.00000 -0.00614 -0.00533 -2.10053 D9 2.12155 0.00031 0.00000 0.00590 0.00631 2.12786 D10 -2.12155 -0.00031 0.00000 -0.00590 -0.00631 -2.12786 D11 2.06643 -0.00086 0.00000 -0.01204 -0.01164 2.05479 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09520 0.00054 0.00000 0.00614 0.00533 2.10053 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06643 0.00086 0.00000 0.01204 0.01164 -2.05479 D16 -1.55573 0.01388 0.00000 0.10162 0.10158 -1.45415 D17 2.93663 0.01022 0.00000 0.10754 0.10764 3.04427 D18 0.27856 0.00376 0.00000 0.03900 0.03889 0.31745 D19 1.36068 0.00789 0.00000 0.04729 0.04729 1.40797 D20 -0.43014 0.00423 0.00000 0.05321 0.05335 -0.37679 D21 -3.08822 -0.00222 0.00000 -0.01532 -0.01539 -3.10361 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10093 -0.00006 0.00000 0.00691 0.00539 2.10632 D24 -2.12778 -0.00052 0.00000 -0.00794 -0.00722 -2.13500 D25 2.12778 0.00052 0.00000 0.00794 0.00722 2.13500 D26 -2.05448 0.00046 0.00000 0.01485 0.01261 -2.04187 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10093 0.00006 0.00000 -0.00691 -0.00539 -2.10632 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05448 -0.00046 0.00000 -0.01485 -0.01261 2.04187 D31 1.55573 -0.01388 0.00000 -0.10162 -0.10158 1.45415 D32 -1.36068 -0.00789 0.00000 -0.04729 -0.04729 -1.40797 D33 -0.27855 -0.00376 0.00000 -0.03900 -0.03889 -0.31745 D34 3.08822 0.00222 0.00000 0.01532 0.01539 3.10361 D35 -2.93663 -0.01022 0.00000 -0.10754 -0.10764 -3.04427 D36 0.43015 -0.00423 0.00000 -0.05321 -0.05335 0.37679 D37 -1.56615 0.01393 0.00000 0.10252 0.10253 -1.46362 D38 0.20679 0.00688 0.00000 0.07741 0.07751 0.28430 D39 3.01923 0.00625 0.00000 0.07092 0.07091 3.09014 D40 1.35073 0.00797 0.00000 0.04803 0.04801 1.39875 D41 3.12367 0.00092 0.00000 0.02291 0.02299 -3.13652 D42 -0.34707 0.00029 0.00000 0.01642 0.01639 -0.33068 Item Value Threshold Converged? Maximum Force 0.013928 0.000450 NO RMS Force 0.005736 0.000300 NO Maximum Displacement 0.196721 0.001800 NO RMS Displacement 0.065128 0.001200 NO Predicted change in Energy=-1.497407D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399320 -2.132464 1.528196 2 6 0 -0.917138 -0.846116 1.654839 3 6 0 -1.212576 0.133265 0.741830 4 6 0 0.552981 -0.562857 -0.770221 5 6 0 0.954649 -1.584122 0.051810 6 6 0 0.331161 -2.814755 0.046184 7 1 0 -1.198953 -2.876816 2.274130 8 1 0 -0.096544 -0.677737 2.332026 9 1 0 1.590742 -1.342998 0.887006 10 1 0 -0.304827 -3.081587 -0.777662 11 1 0 0.685035 -3.619633 0.660651 12 1 0 -2.220360 -2.326334 0.862832 13 1 0 -0.905877 1.150429 0.896168 14 1 0 -2.048012 0.008196 0.076678 15 1 0 -0.053247 -0.778298 -1.631671 16 1 0 1.099528 0.359740 -0.821294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379575 0.000000 3 C 2.405570 1.371152 0.000000 4 C 3.399686 2.849984 2.426535 0.000000 5 C 2.832236 2.572537 2.849984 1.371152 0.000000 6 C 2.378328 2.832236 3.399686 2.405570 1.379575 7 H 1.072672 2.141654 3.377679 4.206157 3.353769 8 H 2.111776 1.077176 2.105225 3.171595 2.669443 9 H 3.158298 2.669443 3.171596 2.105225 1.077176 10 H 2.723184 3.359958 3.669896 2.660807 2.125254 11 H 2.703487 3.353768 4.206157 3.377679 2.141654 12 H 1.074431 2.125254 2.660807 3.669895 3.359957 13 H 3.379397 2.135861 1.073549 2.800083 3.413541 14 H 2.666482 2.121159 1.075185 2.794370 3.398833 15 H 3.691942 3.398832 2.794369 1.075185 2.121159 16 H 4.239743 3.413542 2.800084 1.073549 2.135861 6 7 8 9 10 6 C 0.000000 7 H 2.703487 0.000000 8 H 3.158299 2.460611 0.000000 9 H 2.111776 3.472623 2.318963 0.000000 10 H 1.074431 3.186664 3.935992 3.063820 0.000000 11 H 1.072672 2.589305 3.472623 2.460611 1.827037 12 H 2.723183 1.827037 3.063820 3.935992 2.632659 13 H 4.239743 4.266541 2.461483 3.528508 4.590526 14 H 3.691943 3.724646 3.060282 3.965210 3.649020 15 H 2.666482 4.579488 3.965209 3.060282 2.469366 16 H 3.379397 5.033881 3.528508 2.461483 3.717102 11 12 13 14 15 11 H 0.000000 12 H 3.186663 0.000000 13 H 5.033881 3.717103 0.000000 14 H 4.579488 2.469366 1.811279 0.000000 15 H 3.724646 3.649019 3.291950 2.741553 0.000000 16 H 4.266541 4.590526 2.756177 3.291951 1.811279 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 -1.189164 1.204076 0.200560 2 6 0 -1.286268 -0.002429 -0.461364 3 6 0 -1.213268 -1.201374 0.199892 4 6 0 1.213267 -1.201374 0.199892 5 6 0 1.286268 -0.002429 -0.461364 6 6 0 1.189165 1.204075 0.200561 7 1 0 -1.294652 2.134693 -0.322363 8 1 0 -1.159481 -0.004327 -1.531050 9 1 0 1.159481 -0.004328 -1.531050 10 1 0 1.316331 1.233888 1.267023 11 1 0 1.294653 2.134693 -0.322363 12 1 0 -1.316329 1.233889 1.267023 13 1 0 -1.378089 -2.131017 -0.311092 14 1 0 -1.370778 -1.234873 1.262949 15 1 0 1.370776 -1.234874 1.262949 16 1 0 1.378088 -2.131018 -0.311092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4913599 3.4907196 2.2962714 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8726244730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000174 0.000000 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724285. 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. SCF Done: E(RHF) = -231.582001555 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017152805 -0.000598883 -0.007335334 2 6 -0.021397593 0.001386611 0.004314388 3 6 0.006724734 -0.000162735 -0.000753042 4 6 -0.001146325 0.002940654 0.005987716 5 6 0.005749579 -0.009317019 -0.018934859 6 6 -0.007910432 0.009283085 0.014129311 7 1 0.000096520 0.000557516 -0.000482357 8 1 -0.006855660 0.001877077 0.004201888 9 1 0.004997065 -0.002796202 -0.005948976 10 1 0.000479002 -0.000851141 0.000751960 11 1 -0.000210281 0.000678493 -0.000219601 12 1 0.000298367 -0.000779894 0.000906689 13 1 0.004575962 -0.001861656 -0.001656169 14 1 0.002314579 -0.001565268 -0.001687991 15 1 -0.002320168 0.000262114 0.002281329 16 1 -0.002548155 0.000947248 0.004445047 ------------------------------------------------------------------- Cartesian Forces: Max 0.021397593 RMS 0.006392220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010397413 RMS 0.003932858 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.23137 0.00584 0.01305 0.01676 0.01904 Eigenvalues --- 0.02214 0.03616 0.04629 0.05477 0.05723 Eigenvalues --- 0.05792 0.06013 0.06504 0.07138 0.07494 Eigenvalues --- 0.07719 0.07873 0.07890 0.07944 0.08609 Eigenvalues --- 0.08728 0.09284 0.13492 0.15344 0.15357 Eigenvalues --- 0.15574 0.17924 0.31742 0.34384 0.34396 Eigenvalues --- 0.34396 0.34401 0.34414 0.34416 0.34416 Eigenvalues --- 0.34440 0.34562 0.37876 0.38955 0.39830 Eigenvalues --- 0.41167 0.517251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59576 -0.53878 -0.17146 -0.17146 0.16567 R1 D35 D17 D36 D20 1 0.16567 -0.14437 0.14437 -0.14154 0.14154 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05203 0.16567 0.00019 -0.23137 2 R2 -0.57889 -0.53878 0.00000 0.00584 3 R3 0.00459 -0.00515 -0.02373 0.01305 4 R4 0.00346 -0.00487 0.00000 0.01676 5 R5 -0.05127 -0.17146 0.00000 0.01904 6 R6 0.00012 0.02220 -0.00957 0.02214 7 R7 0.58019 0.59576 0.00000 0.03616 8 R8 -0.00427 -0.00598 0.00000 0.04629 9 R9 -0.00316 -0.00234 -0.00469 0.05477 10 R10 -0.05127 -0.17146 0.00000 0.05723 11 R11 -0.00316 -0.00234 0.00927 0.05792 12 R12 -0.00427 -0.00598 0.00000 0.06013 13 R13 0.05203 0.16567 0.00082 0.06504 14 R14 0.00012 0.02220 -0.00217 0.07138 15 R15 0.00346 -0.00487 0.00000 0.07494 16 R16 0.00459 -0.00515 0.00000 0.07719 17 A1 0.10955 0.10520 -0.00119 0.07873 18 A2 -0.02338 -0.01812 0.00000 0.07890 19 A3 -0.00905 -0.01944 -0.00056 0.07944 20 A4 0.03775 0.00271 -0.00062 0.08609 21 A5 0.00050 0.02028 0.00039 0.08728 22 A6 -0.01658 -0.00496 0.00000 0.09284 23 A7 0.00026 -0.04912 0.00000 0.13492 24 A8 -0.00968 0.03143 0.00000 0.15344 25 A9 0.00968 0.01569 0.00453 0.15357 26 A10 -0.11141 -0.10547 0.00583 0.15574 27 A11 0.02840 0.02312 0.00000 0.17924 28 A12 0.01194 0.02011 0.00741 0.31742 29 A13 -0.03651 -0.02556 -0.00097 0.34384 30 A14 0.00174 0.00938 0.00000 0.34396 31 A15 0.01902 0.00658 0.00000 0.34396 32 A16 -0.11141 -0.10547 -0.00040 0.34401 33 A17 0.00174 0.00937 -0.00019 0.34414 34 A18 -0.03651 -0.02556 0.00000 0.34416 35 A19 0.01194 0.02011 0.00000 0.34416 36 A20 0.02840 0.02312 -0.00132 0.34440 37 A21 0.01902 0.00658 0.00000 0.34562 38 A22 0.00026 -0.04912 0.00000 0.37876 39 A23 0.00968 0.01569 0.00547 0.38955 40 A24 -0.00968 0.03143 0.00000 0.39830 41 A25 0.10955 0.10520 -0.00255 0.41167 42 A26 0.00050 0.02028 -0.02103 0.51725 43 A27 0.03775 0.00271 0.000001000.00000 44 A28 -0.00905 -0.01944 0.000001000.00000 45 A29 -0.02338 -0.01812 0.000001000.00000 46 A30 -0.01658 -0.00496 0.000001000.00000 47 D1 0.06258 0.06512 0.000001000.00000 48 D2 0.06003 0.07033 0.000001000.00000 49 D3 0.17164 0.13097 0.000001000.00000 50 D4 0.16909 0.13618 0.000001000.00000 51 D5 -0.00074 -0.01683 0.000001000.00000 52 D6 -0.00329 -0.01162 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01052 -0.00215 0.000001000.00000 55 D9 -0.00070 -0.00113 0.000001000.00000 56 D10 0.00071 0.00113 0.000001000.00000 57 D11 -0.00981 -0.00102 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01052 0.00215 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00981 0.00102 0.000001000.00000 62 D16 0.05920 0.05155 0.000001000.00000 63 D17 0.16777 0.14437 0.000001000.00000 64 D18 -0.00294 0.00323 0.000001000.00000 65 D19 0.05879 0.04872 0.000001000.00000 66 D20 0.16736 0.14154 0.000001000.00000 67 D21 -0.00334 0.00040 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01024 0.00046 0.000001000.00000 70 D24 0.00104 0.00338 0.000001000.00000 71 D25 -0.00104 -0.00338 0.000001000.00000 72 D26 -0.01128 -0.00292 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01024 -0.00046 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01128 0.00292 0.000001000.00000 77 D31 -0.05920 -0.05155 0.000001000.00000 78 D32 -0.05879 -0.04873 0.000001000.00000 79 D33 0.00293 -0.00323 0.000001000.00000 80 D34 0.00334 -0.00041 0.000001000.00000 81 D35 -0.16777 -0.14437 0.000001000.00000 82 D36 -0.16736 -0.14154 0.000001000.00000 83 D37 -0.06258 -0.06512 0.000001000.00000 84 D38 0.00074 0.01683 0.000001000.00000 85 D39 -0.17164 -0.13096 0.000001000.00000 86 D40 -0.06003 -0.07033 0.000001000.00000 87 D41 0.00329 0.01162 0.000001000.00000 88 D42 -0.16909 -0.13618 0.000001000.00000 RFO step: Lambda0=1.538180770D-07 Lambda=-2.13255390D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.06144923 RMS(Int)= 0.00189293 Iteration 2 RMS(Cart)= 0.00272029 RMS(Int)= 0.00045326 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00045325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60702 -0.00492 0.00000 0.00111 0.00111 2.60813 R2 4.49439 -0.00267 0.00000 -0.17052 -0.17049 4.32389 R3 2.02706 -0.00070 0.00000 -0.00055 -0.00055 2.02650 R4 2.03038 -0.00065 0.00000 -0.00059 -0.00059 2.02979 R5 2.59110 -0.00284 0.00000 0.00128 0.00128 2.59238 R6 2.03557 -0.00229 0.00000 0.00043 0.00043 2.03599 R7 4.58549 -0.00133 0.00000 -0.17793 -0.17796 4.40753 R8 2.02871 -0.00069 0.00000 -0.00146 -0.00146 2.02725 R9 2.03180 -0.00057 0.00000 -0.00141 -0.00141 2.03040 R10 2.59110 -0.00284 0.00000 0.00128 0.00128 2.59238 R11 2.03181 -0.00057 0.00000 -0.00141 -0.00141 2.03040 R12 2.02871 -0.00069 0.00000 -0.00146 -0.00146 2.02725 R13 2.60702 -0.00492 0.00000 0.00111 0.00111 2.60813 R14 2.03557 -0.00229 0.00000 0.00042 0.00042 2.03599 R15 2.03038 -0.00065 0.00000 -0.00059 -0.00059 2.02979 R16 2.02706 -0.00070 0.00000 -0.00055 -0.00055 2.02650 A1 1.64124 0.00547 0.00000 0.05373 0.05334 1.69458 A2 2.11520 -0.00087 0.00000 -0.00341 -0.00445 2.11075 A3 2.08539 0.00026 0.00000 -0.00004 0.00063 2.08602 A4 1.66930 0.00302 0.00000 0.01639 0.01646 1.68575 A5 1.68943 -0.00709 0.00000 -0.04662 -0.04655 1.64288 A6 2.03551 0.00007 0.00000 -0.00489 -0.00487 2.03064 A7 2.12889 0.00506 0.00000 -0.00219 -0.00255 2.12634 A8 2.05977 -0.00316 0.00000 -0.00460 -0.00480 2.05497 A9 2.06134 -0.00275 0.00000 -0.00317 -0.00340 2.05794 A10 1.62406 0.00516 0.00000 0.05544 0.05503 1.67910 A11 2.11703 -0.00081 0.00000 -0.00280 -0.00293 2.11411 A12 2.09009 0.00000 0.00000 0.00158 0.00270 2.09279 A13 1.72493 0.00070 0.00000 -0.01121 -0.01120 1.71373 A14 1.71782 -0.00876 0.00000 -0.07369 -0.07365 1.64417 A15 2.00549 0.00180 0.00000 0.01143 0.01021 2.01571 A16 1.62406 0.00516 0.00000 0.05544 0.05503 1.67910 A17 1.71782 -0.00876 0.00000 -0.07369 -0.07365 1.64417 A18 1.72494 0.00070 0.00000 -0.01121 -0.01120 1.71373 A19 2.09009 0.00000 0.00000 0.00158 0.00270 2.09279 A20 2.11703 -0.00081 0.00000 -0.00280 -0.00293 2.11411 A21 2.00549 0.00180 0.00000 0.01143 0.01021 2.01571 A22 2.12889 0.00506 0.00000 -0.00219 -0.00255 2.12634 A23 2.06134 -0.00275 0.00000 -0.00317 -0.00340 2.05794 A24 2.05977 -0.00316 0.00000 -0.00460 -0.00480 2.05497 A25 1.64124 0.00547 0.00000 0.05373 0.05334 1.69458 A26 1.68943 -0.00709 0.00000 -0.04662 -0.04655 1.64288 A27 1.66930 0.00302 0.00000 0.01639 0.01646 1.68575 A28 2.08539 0.00026 0.00000 -0.00004 0.00063 2.08602 A29 2.11520 -0.00087 0.00000 -0.00341 -0.00445 2.11075 A30 2.03551 0.00007 0.00000 -0.00489 -0.00487 2.03064 D1 1.46362 -0.01030 0.00000 -0.09964 -0.09973 1.36388 D2 -1.39875 -0.00631 0.00000 -0.05817 -0.05820 -1.45694 D3 -3.09014 -0.00347 0.00000 -0.04731 -0.04747 -3.13761 D4 0.33068 0.00052 0.00000 -0.00584 -0.00593 0.32475 D5 -0.28430 -0.00532 0.00000 -0.07702 -0.07708 -0.36138 D6 3.13652 -0.00133 0.00000 -0.03555 -0.03554 3.10098 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10053 -0.00017 0.00000 -0.00253 -0.00173 -2.10227 D9 2.12786 0.00043 0.00000 0.00753 0.00847 2.13634 D10 -2.12786 -0.00043 0.00000 -0.00753 -0.00847 -2.13634 D11 2.05479 -0.00060 0.00000 -0.01006 -0.01021 2.04458 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10053 0.00017 0.00000 0.00253 0.00173 2.10227 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05479 0.00060 0.00000 0.01006 0.01021 -2.04458 D16 -1.45415 0.01040 0.00000 0.09862 0.09869 -1.35546 D17 3.04427 0.00645 0.00000 0.07730 0.07744 3.12171 D18 0.31745 0.00326 0.00000 0.04603 0.04603 0.36348 D19 1.40797 0.00635 0.00000 0.05689 0.05687 1.46484 D20 -0.37679 0.00240 0.00000 0.03557 0.03562 -0.34117 D21 -3.10361 -0.00079 0.00000 0.00430 0.00422 -3.09939 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10632 -0.00026 0.00000 0.00187 0.00070 2.10702 D24 -2.13500 -0.00041 0.00000 -0.00738 -0.00746 -2.14245 D25 2.13500 0.00041 0.00000 0.00738 0.00746 2.14245 D26 -2.04187 0.00015 0.00000 0.00926 0.00816 -2.03372 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10632 0.00026 0.00000 -0.00187 -0.00070 -2.10702 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04187 -0.00015 0.00000 -0.00926 -0.00816 2.03372 D31 1.45415 -0.01040 0.00000 -0.09862 -0.09869 1.35546 D32 -1.40797 -0.00635 0.00000 -0.05689 -0.05687 -1.46484 D33 -0.31745 -0.00326 0.00000 -0.04603 -0.04604 -0.36348 D34 3.10361 0.00079 0.00000 -0.00430 -0.00422 3.09940 D35 -3.04427 -0.00645 0.00000 -0.07730 -0.07744 -3.12171 D36 0.37679 -0.00240 0.00000 -0.03557 -0.03562 0.34117 D37 -1.46362 0.01030 0.00000 0.09964 0.09973 -1.36388 D38 0.28430 0.00532 0.00000 0.07702 0.07708 0.36138 D39 3.09014 0.00347 0.00000 0.04731 0.04747 3.13761 D40 1.39875 0.00631 0.00000 0.05817 0.05820 1.45694 D41 -3.13652 0.00133 0.00000 0.03555 0.03554 -3.10098 D42 -0.33068 -0.00052 0.00000 0.00584 0.00593 -0.32475 Item Value Threshold Converged? Maximum Force 0.010397 0.000450 NO RMS Force 0.003933 0.000300 NO Maximum Displacement 0.176875 0.001800 NO RMS Displacement 0.061384 0.001200 NO Predicted change in Energy=-1.064358D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.363707 -2.144233 1.502804 2 6 0 -0.943257 -0.839931 1.666739 3 6 0 -1.175932 0.120288 0.715029 4 6 0 0.521106 -0.548818 -0.738342 5 6 0 0.969557 -1.594113 0.028574 6 6 0 0.301128 -2.800642 0.077012 7 1 0 -1.177277 -2.882600 2.257823 8 1 0 -0.177272 -0.648306 2.399774 9 1 0 1.669210 -1.376335 0.818417 10 1 0 -0.374759 -3.063417 -0.715364 11 1 0 0.666558 -3.609585 0.678732 12 1 0 -2.152170 -2.362622 0.806841 13 1 0 -0.860007 1.134894 0.862054 14 1 0 -1.958501 -0.020241 -0.007645 15 1 0 -0.146846 -0.734538 -1.559177 16 1 0 1.059411 0.378109 -0.781767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380165 0.000000 3 C 2.404975 1.371827 0.000000 4 C 3.334757 2.830816 2.332365 0.000000 5 C 2.814269 2.628922 2.830816 1.371827 0.000000 6 C 2.288106 2.814269 3.334757 2.404975 1.380165 7 H 1.072378 2.139308 3.376026 4.160294 3.352409 8 H 2.109497 1.077401 2.103907 3.216427 2.798635 9 H 3.202598 2.798635 3.216427 2.103907 1.077401 10 H 2.596765 3.307792 3.581045 2.669515 2.125908 11 H 2.635968 3.352409 4.160294 3.376026 2.139309 12 H 1.074120 2.125908 2.669515 3.581044 3.307792 13 H 3.378898 2.134101 1.072777 2.702522 3.389613 14 H 2.673308 2.122775 1.074440 2.638515 3.324442 15 H 3.583813 3.324441 2.638515 1.074440 2.122775 16 H 4.177676 3.389614 2.702523 1.072777 2.134101 6 7 8 9 10 6 C 0.000000 7 H 2.635969 0.000000 8 H 3.202599 2.451985 0.000000 9 H 2.109497 3.527493 2.537757 0.000000 10 H 1.074120 3.084893 3.946625 3.062113 0.000000 11 H 1.072378 2.534120 3.527493 2.451985 1.823772 12 H 2.596764 1.823772 3.062113 3.946624 2.442829 13 H 4.177675 4.264867 2.451635 3.564423 4.511045 14 H 3.583814 3.733062 3.059887 3.960007 3.502860 15 H 2.673308 4.499494 3.960007 3.059887 2.487497 16 H 3.378898 4.987394 3.564424 2.451635 3.728988 11 12 13 14 15 11 H 0.000000 12 H 3.084893 0.000000 13 H 4.987394 3.728988 0.000000 14 H 4.499494 2.487497 1.815876 0.000000 15 H 3.733062 3.502859 3.140977 2.489893 0.000000 16 H 4.264867 4.511046 2.637999 3.140978 1.815875 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 -1.144053 1.203562 0.196769 2 6 0 -1.314461 -0.001930 -0.453312 3 6 0 -1.166182 -1.201311 0.195848 4 6 0 1.166183 -1.201310 0.195848 5 6 0 1.314461 -0.001929 -0.453312 6 6 0 1.144053 1.203563 0.196769 7 1 0 -1.267060 2.132937 -0.323930 8 1 0 -1.268879 -0.002064 -1.529749 9 1 0 1.268878 -0.002063 -1.529749 10 1 0 1.221414 1.243092 1.267370 11 1 0 1.267059 2.132937 -0.323930 12 1 0 -1.221414 1.243092 1.267370 13 1 0 -1.318999 -2.131607 -0.316056 14 1 0 -1.244947 -1.244294 1.266535 15 1 0 1.244947 -1.244293 1.266535 16 1 0 1.319000 -2.131606 -0.316056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4986100 3.6094745 2.3440154 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2360472108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 0.000000 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. 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. SCF Done: E(RHF) = -231.592475331 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015335798 -0.002300242 -0.007292796 2 6 -0.015716973 0.002343343 0.001814913 3 6 0.007363894 -0.001511194 -0.000825099 4 6 -0.001812190 0.002106735 0.007033377 5 6 0.003548390 -0.005252622 -0.014684248 6 6 -0.008475251 0.007087974 0.013099426 7 1 -0.000980265 0.000574818 0.000508223 8 1 -0.005601568 0.001505171 0.002905610 9 1 0.003592598 -0.002119897 -0.004968418 10 1 0.001282859 -0.001076511 -0.000277984 11 1 0.000758496 -0.000110731 -0.000980880 12 1 -0.000776934 -0.000264363 0.001486069 13 1 0.001925916 -0.000755553 -0.000329460 14 1 0.000528989 -0.000411613 -0.000047829 15 1 -0.000246285 -0.000105944 0.000616147 16 1 -0.000727472 0.000290629 0.001942950 ------------------------------------------------------------------- Cartesian Forces: Max 0.015716973 RMS 0.005236174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007554412 RMS 0.002725432 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.23092 0.00580 0.01449 0.01598 0.01909 Eigenvalues --- 0.02202 0.03740 0.04882 0.05363 0.05748 Eigenvalues --- 0.06090 0.06097 0.06482 0.06885 0.07164 Eigenvalues --- 0.07901 0.07973 0.07993 0.08029 0.08867 Eigenvalues --- 0.08902 0.08976 0.14199 0.15177 0.15212 Eigenvalues --- 0.15666 0.18319 0.31578 0.34385 0.34396 Eigenvalues --- 0.34396 0.34401 0.34414 0.34416 0.34416 Eigenvalues --- 0.34441 0.34562 0.37813 0.38859 0.39804 Eigenvalues --- 0.41139 0.515441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58914 -0.55129 -0.17082 -0.17082 0.16543 R1 D35 D17 D36 D20 1 0.16543 -0.14606 0.14606 -0.14233 0.14233 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05206 0.16543 0.00266 -0.23092 2 R2 -0.57873 -0.55129 0.00000 0.00580 3 R3 0.00468 -0.00517 -0.01757 0.01449 4 R4 0.00354 -0.00489 0.00000 0.01598 5 R5 -0.05092 -0.17082 0.00000 0.01909 6 R6 0.00018 0.02234 -0.00606 0.02202 7 R7 0.58292 0.58914 0.00000 0.03740 8 R8 -0.00418 -0.00604 0.00000 0.04882 9 R9 -0.00308 -0.00239 -0.00151 0.05363 10 R10 -0.05092 -0.17082 0.00000 0.05748 11 R11 -0.00308 -0.00239 -0.00592 0.06090 12 R12 -0.00418 -0.00604 0.00000 0.06097 13 R13 0.05206 0.16543 -0.00027 0.06482 14 R14 0.00018 0.02234 -0.00144 0.06885 15 R15 0.00354 -0.00489 0.00000 0.07164 16 R16 0.00468 -0.00517 0.00000 0.07901 17 A1 0.10833 0.10760 -0.00021 0.07973 18 A2 -0.02828 -0.02192 0.00000 0.07993 19 A3 -0.00869 -0.01905 0.00003 0.08029 20 A4 0.03915 0.00434 0.00031 0.08867 21 A5 0.00087 0.01745 0.00000 0.08902 22 A6 -0.01654 -0.00572 -0.00020 0.08976 23 A7 0.00038 -0.04764 0.00000 0.14199 24 A8 -0.00908 0.03042 0.00000 0.15177 25 A9 0.00923 0.01447 0.00157 0.15212 26 A10 -0.11195 -0.09811 -0.00554 0.15666 27 A11 0.02986 0.02291 0.00000 0.18319 28 A12 0.00823 0.01737 0.00471 0.31578 29 A13 -0.03712 -0.02967 -0.00039 0.34385 30 A14 0.00355 0.00573 0.00000 0.34396 31 A15 0.01682 0.00593 0.00000 0.34396 32 A16 -0.11194 -0.09811 -0.00022 0.34401 33 A17 0.00355 0.00573 0.00002 0.34414 34 A18 -0.03712 -0.02967 0.00000 0.34416 35 A19 0.00823 0.01737 0.00000 0.34416 36 A20 0.02985 0.02291 -0.00042 0.34441 37 A21 0.01682 0.00593 0.00000 0.34562 38 A22 0.00038 -0.04764 0.00000 0.37813 39 A23 0.00923 0.01447 0.00381 0.38859 40 A24 -0.00908 0.03042 0.00000 0.39804 41 A25 0.10833 0.10760 -0.00017 0.41139 42 A26 0.00087 0.01745 -0.01383 0.51544 43 A27 0.03915 0.00434 0.000001000.00000 44 A28 -0.00869 -0.01905 0.000001000.00000 45 A29 -0.02828 -0.02192 0.000001000.00000 46 A30 -0.01653 -0.00572 0.000001000.00000 47 D1 0.06323 0.05941 0.000001000.00000 48 D2 0.05971 0.06591 0.000001000.00000 49 D3 0.17202 0.12781 0.000001000.00000 50 D4 0.16850 0.13430 0.000001000.00000 51 D5 -0.00010 -0.02066 0.000001000.00000 52 D6 -0.00363 -0.01416 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00830 -0.00072 0.000001000.00000 55 D9 0.00286 0.00158 0.000001000.00000 56 D10 -0.00286 -0.00157 0.000001000.00000 57 D11 -0.01117 -0.00229 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00830 0.00072 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01117 0.00229 0.000001000.00000 62 D16 0.05659 0.05295 0.000001000.00000 63 D17 0.16577 0.14606 0.000001000.00000 64 D18 -0.00457 0.00441 0.000001000.00000 65 D19 0.05690 0.04922 0.000001000.00000 66 D20 0.16608 0.14233 0.000001000.00000 67 D21 -0.00425 0.00068 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00783 0.00391 0.000001000.00000 70 D24 0.00434 0.00653 0.000001000.00000 71 D25 -0.00434 -0.00653 0.000001000.00000 72 D26 -0.01218 -0.00263 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00783 -0.00391 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01218 0.00263 0.000001000.00000 77 D31 -0.05659 -0.05296 0.000001000.00000 78 D32 -0.05690 -0.04923 0.000001000.00000 79 D33 0.00457 -0.00441 0.000001000.00000 80 D34 0.00425 -0.00068 0.000001000.00000 81 D35 -0.16577 -0.14606 0.000001000.00000 82 D36 -0.16608 -0.14233 0.000001000.00000 83 D37 -0.06323 -0.05941 0.000001000.00000 84 D38 0.00010 0.02066 0.000001000.00000 85 D39 -0.17202 -0.12780 0.000001000.00000 86 D40 -0.05970 -0.06590 0.000001000.00000 87 D41 0.00363 0.01416 0.000001000.00000 88 D42 -0.16849 -0.13430 0.000001000.00000 RFO step: Lambda0=3.072037224D-05 Lambda=-1.33347413D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.05798239 RMS(Int)= 0.00199126 Iteration 2 RMS(Cart)= 0.00285054 RMS(Int)= 0.00048667 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00048666 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60813 -0.00199 0.00000 0.00105 0.00105 2.60918 R2 4.32389 -0.00293 0.00000 -0.16753 -0.16752 4.15637 R3 2.02650 -0.00021 0.00000 0.00046 0.00046 2.02696 R4 2.02979 -0.00034 0.00000 -0.00024 -0.00024 2.02956 R5 2.59238 -0.00270 0.00000 0.00255 0.00255 2.59493 R6 2.03599 -0.00174 0.00000 0.00003 0.00003 2.03602 R7 4.40753 0.00007 0.00000 -0.18983 -0.18983 4.21770 R8 2.02725 -0.00019 0.00000 -0.00029 -0.00029 2.02696 R9 2.03040 -0.00030 0.00000 -0.00107 -0.00107 2.02933 R10 2.59238 -0.00270 0.00000 0.00255 0.00255 2.59493 R11 2.03040 -0.00030 0.00000 -0.00107 -0.00107 2.02933 R12 2.02725 -0.00019 0.00000 -0.00029 -0.00029 2.02696 R13 2.60813 -0.00199 0.00000 0.00105 0.00105 2.60918 R14 2.03599 -0.00174 0.00000 0.00003 0.00003 2.03602 R15 2.02979 -0.00034 0.00000 -0.00024 -0.00024 2.02956 R16 2.02650 -0.00021 0.00000 0.00046 0.00046 2.02696 A1 1.69458 0.00391 0.00000 0.05460 0.05413 1.74871 A2 2.11075 -0.00088 0.00000 -0.00612 -0.00790 2.10285 A3 2.08602 0.00002 0.00000 -0.00362 -0.00335 2.08267 A4 1.68575 0.00287 0.00000 0.02975 0.02978 1.71553 A5 1.64288 -0.00434 0.00000 -0.03529 -0.03504 1.60784 A6 2.03064 -0.00008 0.00000 -0.00848 -0.00844 2.02220 A7 2.12634 0.00257 0.00000 -0.00887 -0.00924 2.11710 A8 2.05497 -0.00168 0.00000 -0.00183 -0.00201 2.05297 A9 2.05794 -0.00155 0.00000 -0.00032 -0.00053 2.05741 A10 1.67910 0.00336 0.00000 0.05910 0.05861 1.73771 A11 2.11411 -0.00064 0.00000 -0.00447 -0.00535 2.10876 A12 2.09279 -0.00010 0.00000 -0.00350 -0.00250 2.09029 A13 1.71373 0.00157 0.00000 0.00944 0.00940 1.72314 A14 1.64417 -0.00534 0.00000 -0.05896 -0.05868 1.58549 A15 2.01571 0.00080 0.00000 0.00313 0.00295 2.01865 A16 1.67910 0.00336 0.00000 0.05910 0.05861 1.73771 A17 1.64417 -0.00534 0.00000 -0.05896 -0.05868 1.58549 A18 1.71373 0.00157 0.00000 0.00944 0.00940 1.72314 A19 2.09279 -0.00010 0.00000 -0.00350 -0.00250 2.09029 A20 2.11411 -0.00064 0.00000 -0.00447 -0.00535 2.10876 A21 2.01571 0.00080 0.00000 0.00313 0.00295 2.01865 A22 2.12634 0.00257 0.00000 -0.00887 -0.00924 2.11710 A23 2.05794 -0.00155 0.00000 -0.00032 -0.00053 2.05741 A24 2.05497 -0.00168 0.00000 -0.00183 -0.00201 2.05297 A25 1.69458 0.00391 0.00000 0.05460 0.05413 1.74871 A26 1.64288 -0.00434 0.00000 -0.03529 -0.03504 1.60784 A27 1.68575 0.00287 0.00000 0.02975 0.02978 1.71553 A28 2.08602 0.00002 0.00000 -0.00362 -0.00335 2.08267 A29 2.11075 -0.00088 0.00000 -0.00612 -0.00790 2.10285 A30 2.03064 -0.00008 0.00000 -0.00848 -0.00844 2.02220 D1 1.36388 -0.00730 0.00000 -0.10498 -0.10501 1.25887 D2 -1.45694 -0.00462 0.00000 -0.06595 -0.06594 -1.52288 D3 -3.13761 -0.00159 0.00000 -0.03611 -0.03638 3.10920 D4 0.32475 0.00108 0.00000 0.00292 0.00270 0.32745 D5 -0.36138 -0.00455 0.00000 -0.09530 -0.09524 -0.45662 D6 3.10098 -0.00187 0.00000 -0.05627 -0.05616 3.04481 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10227 0.00017 0.00000 0.00171 0.00247 -2.09980 D9 2.13634 0.00057 0.00000 0.01204 0.01336 2.14969 D10 -2.13634 -0.00057 0.00000 -0.01204 -0.01336 -2.14969 D11 2.04458 -0.00040 0.00000 -0.01033 -0.01089 2.03369 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10227 -0.00017 0.00000 -0.00171 -0.00247 2.09980 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04458 0.00040 0.00000 0.01033 0.01089 -2.03369 D16 -1.35546 0.00755 0.00000 0.10243 0.10248 -1.25299 D17 3.12171 0.00366 0.00000 0.05405 0.05419 -3.10729 D18 0.36348 0.00330 0.00000 0.06809 0.06808 0.43157 D19 1.46484 0.00486 0.00000 0.06307 0.06304 1.52788 D20 -0.34117 0.00096 0.00000 0.01468 0.01475 -0.32642 D21 -3.09939 0.00060 0.00000 0.02873 0.02864 -3.07075 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10702 -0.00050 0.00000 -0.00472 -0.00572 2.10130 D24 -2.14245 -0.00049 0.00000 -0.01171 -0.01258 -2.15503 D25 2.14245 0.00049 0.00000 0.01171 0.01258 2.15503 D26 -2.03372 -0.00001 0.00000 0.00700 0.00686 -2.02685 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10702 0.00050 0.00000 0.00472 0.00572 -2.10130 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03372 0.00001 0.00000 -0.00700 -0.00686 2.02685 D31 1.35546 -0.00755 0.00000 -0.10243 -0.10248 1.25299 D32 -1.46484 -0.00486 0.00000 -0.06307 -0.06304 -1.52788 D33 -0.36348 -0.00330 0.00000 -0.06809 -0.06808 -0.43157 D34 3.09940 -0.00060 0.00000 -0.02873 -0.02864 3.07075 D35 -3.12171 -0.00366 0.00000 -0.05405 -0.05419 3.10729 D36 0.34117 -0.00096 0.00000 -0.01468 -0.01475 0.32642 D37 -1.36388 0.00730 0.00000 0.10498 0.10501 -1.25887 D38 0.36138 0.00455 0.00000 0.09530 0.09524 0.45662 D39 3.13761 0.00159 0.00000 0.03611 0.03638 -3.10920 D40 1.45694 0.00462 0.00000 0.06595 0.06594 1.52288 D41 -3.10098 0.00187 0.00000 0.05627 0.05616 -3.04481 D42 -0.32475 -0.00108 0.00000 -0.00292 -0.00270 -0.32745 Item Value Threshold Converged? Maximum Force 0.007554 0.000450 NO RMS Force 0.002725 0.000300 NO Maximum Displacement 0.178296 0.001800 NO RMS Displacement 0.057833 0.001200 NO Predicted change in Energy=-7.202654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327195 -2.153207 1.478438 2 6 0 -0.972795 -0.833583 1.676872 3 6 0 -1.135803 0.105310 0.688176 4 6 0 0.488142 -0.534977 -0.702598 5 6 0 0.983134 -1.604763 0.001783 6 6 0 0.273139 -2.784185 0.107885 7 1 0 -1.166772 -2.881554 2.249341 8 1 0 -0.271622 -0.617813 2.465939 9 1 0 1.747486 -1.413905 0.736741 10 1 0 -0.431896 -3.044620 -0.659294 11 1 0 0.658687 -3.601293 0.685988 12 1 0 -2.090119 -2.390818 0.760836 13 1 0 -0.828979 1.121889 0.839642 14 1 0 -1.873449 -0.048721 -0.076913 15 1 0 -0.226548 -0.698059 -1.487346 16 1 0 1.031834 0.388210 -0.753989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380719 0.000000 3 C 2.400426 1.373176 0.000000 4 C 3.266655 2.808092 2.231909 0.000000 5 C 2.796233 2.688178 2.808092 1.373176 0.000000 6 C 2.199458 2.796233 3.266655 2.400426 1.380719 7 H 1.072621 2.135306 3.370393 4.118144 3.362113 8 H 2.108750 1.077416 2.104794 3.259406 2.936077 9 H 3.248129 2.936077 3.259406 2.104794 1.077416 10 H 2.483157 3.261737 3.497602 2.673323 2.124269 11 H 2.582374 3.362113 4.118143 3.370393 2.135306 12 H 1.073995 2.124269 2.673323 3.497602 3.261737 13 H 3.373801 2.132019 1.072621 2.618878 3.379408 14 H 2.673270 2.122015 1.073875 2.490991 3.253848 15 H 3.482061 3.253848 2.490991 1.073875 2.122015 16 H 4.124021 3.379408 2.618878 1.072621 2.132019 6 7 8 9 10 6 C 0.000000 7 H 2.582374 0.000000 8 H 3.248130 2.443916 0.000000 9 H 2.108750 3.596505 2.775011 0.000000 10 H 1.073995 3.004461 3.960070 3.059061 0.000000 11 H 1.072621 2.508864 3.596506 2.443917 1.819077 12 H 2.483157 1.819077 3.059061 3.960070 2.279019 13 H 4.124021 4.257806 2.445824 3.616492 4.445704 14 H 3.482061 3.733067 3.058727 3.954355 3.375300 15 H 2.673270 4.428826 3.954356 3.058727 2.496836 16 H 3.373801 4.954313 3.616493 2.445824 3.733068 11 12 13 14 15 11 H 0.000000 12 H 3.004461 0.000000 13 H 4.954312 3.733068 0.000000 14 H 4.428826 2.496836 1.816953 0.000000 15 H 3.733067 3.375300 3.014964 2.263458 0.000000 16 H 4.257806 4.445704 2.557454 3.014964 1.816953 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 -1.099729 1.201020 0.190820 2 6 0 -1.344089 -0.001748 -0.441653 3 6 0 -1.115954 -1.199351 0.190258 4 6 0 1.115955 -1.199351 0.190258 5 6 0 1.344089 -0.001747 -0.441654 6 6 0 1.099728 1.201021 0.190820 7 1 0 -1.254433 2.128499 -0.325285 8 1 0 -1.387506 -0.000348 -1.518194 9 1 0 1.387505 -0.000347 -1.518194 10 1 0 1.139509 1.249186 1.262996 11 1 0 1.254431 2.128500 -0.325286 12 1 0 -1.139510 1.249186 1.262996 13 1 0 -1.278726 -2.129232 -0.318998 14 1 0 -1.131728 -1.247638 1.262931 15 1 0 1.131729 -1.247637 1.262931 16 1 0 1.278728 -2.129232 -0.318998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5282113 3.7233778 2.3893446 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7035037648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.599257981 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011073685 -0.003786794 -0.005022488 2 6 -0.009506899 0.002463825 -0.000021967 3 6 0.005442428 -0.000476362 0.000225616 4 6 -0.000314389 0.001793433 0.005155824 5 6 0.001567796 -0.001902715 -0.009506514 6 6 -0.006786482 0.003255100 0.010273276 7 1 -0.001380746 0.000278083 0.000728306 8 1 -0.004345835 0.001187189 0.001648795 9 1 0.002246333 -0.001411968 -0.003996833 10 1 0.002042704 -0.001274979 -0.001130359 11 1 0.000857724 -0.000604493 -0.001188755 12 1 -0.001677395 0.000191784 0.002055599 13 1 0.000131075 0.000064660 0.000229930 14 1 -0.001450733 0.000753582 0.001624457 15 1 0.001872965 -0.000556884 -0.001222008 16 1 0.000227768 0.000026538 0.000147123 ------------------------------------------------------------------- Cartesian Forces: Max 0.011073685 RMS 0.003688563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004301861 RMS 0.001678482 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23003 0.00576 0.01499 0.01594 0.01922 Eigenvalues --- 0.02267 0.03878 0.05067 0.05179 0.05924 Eigenvalues --- 0.06193 0.06314 0.06524 0.06697 0.06792 Eigenvalues --- 0.07970 0.08084 0.08141 0.08155 0.08646 Eigenvalues --- 0.09192 0.09352 0.14994 0.15008 0.15018 Eigenvalues --- 0.15809 0.18719 0.31398 0.34385 0.34396 Eigenvalues --- 0.34396 0.34401 0.34414 0.34416 0.34416 Eigenvalues --- 0.34442 0.34562 0.37770 0.38811 0.39795 Eigenvalues --- 0.41105 0.512971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.57817 -0.56724 -0.17011 -0.17011 0.16469 R1 D35 D17 D36 D20 1 0.16469 -0.14762 0.14762 -0.14239 0.14239 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05175 0.16469 0.00433 -0.23003 2 R2 -0.57931 -0.56724 0.00000 0.00576 3 R3 0.00465 -0.00520 0.00000 0.01499 4 R4 0.00352 -0.00487 -0.00942 0.01594 5 R5 -0.05078 -0.17011 0.00000 0.01922 6 R6 0.00015 0.02256 0.00409 0.02267 7 R7 0.58493 0.57817 0.00000 0.03878 8 R8 -0.00421 -0.00611 0.00000 0.05067 9 R9 -0.00310 -0.00242 -0.00023 0.05179 10 R10 -0.05078 -0.17011 0.00000 0.05924 11 R11 -0.00310 -0.00242 0.00000 0.06193 12 R12 -0.00421 -0.00611 0.00085 0.06314 13 R13 0.05175 0.16469 0.00039 0.06524 14 R14 0.00015 0.02256 -0.00031 0.06697 15 R15 0.00352 -0.00487 0.00000 0.06792 16 R16 0.00465 -0.00520 0.00000 0.07970 17 A1 0.10826 0.11090 0.00011 0.08084 18 A2 -0.03492 -0.02760 0.00000 0.08141 19 A3 -0.00980 -0.02010 -0.00003 0.08155 20 A4 0.03993 0.00701 0.00000 0.08646 21 A5 0.00064 0.01449 0.00107 0.09192 22 A6 -0.01754 -0.00775 0.00058 0.09352 23 A7 0.00034 -0.04650 0.00000 0.14994 24 A8 -0.00833 0.02950 0.00000 0.15008 25 A9 0.00859 0.01323 0.00038 0.15018 26 A10 -0.11197 -0.09008 -0.00309 0.15809 27 A11 0.03427 0.02477 0.00000 0.18719 28 A12 0.00683 0.01662 0.00426 0.31398 29 A13 -0.03801 -0.03266 -0.00025 0.34385 30 A14 0.00387 0.00088 0.00000 0.34396 31 A15 0.01618 0.00640 0.00000 0.34396 32 A16 -0.11197 -0.09008 -0.00021 0.34401 33 A17 0.00387 0.00088 0.00021 0.34414 34 A18 -0.03801 -0.03266 0.00000 0.34416 35 A19 0.00683 0.01662 0.00000 0.34416 36 A20 0.03427 0.02477 0.00013 0.34442 37 A21 0.01618 0.00640 0.00000 0.34562 38 A22 0.00034 -0.04650 0.00000 0.37770 39 A23 0.00859 0.01323 0.00489 0.38811 40 A24 -0.00833 0.02951 0.00000 0.39795 41 A25 0.10826 0.11090 0.00221 0.41105 42 A26 0.00064 0.01449 -0.00802 0.51297 43 A27 0.03993 0.00701 0.000001000.00000 44 A28 -0.00980 -0.02010 0.000001000.00000 45 A29 -0.03492 -0.02760 0.000001000.00000 46 A30 -0.01754 -0.00775 0.000001000.00000 47 D1 0.06238 0.05161 0.000001000.00000 48 D2 0.05883 0.06001 0.000001000.00000 49 D3 0.17031 0.12393 0.000001000.00000 50 D4 0.16676 0.13233 0.000001000.00000 51 D5 -0.00009 -0.02601 0.000001000.00000 52 D6 -0.00365 -0.01761 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00611 0.00089 0.000001000.00000 55 D9 0.00705 0.00534 0.000001000.00000 56 D10 -0.00705 -0.00534 0.000001000.00000 57 D11 -0.01316 -0.00446 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00611 -0.00089 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01316 0.00446 0.000001000.00000 62 D16 0.05537 0.05617 0.000001000.00000 63 D17 0.16470 0.14762 0.000001000.00000 64 D18 -0.00508 0.00752 0.000001000.00000 65 D19 0.05558 0.05093 0.000001000.00000 66 D20 0.16490 0.14239 0.000001000.00000 67 D21 -0.00488 0.00228 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00522 0.00670 0.000001000.00000 70 D24 0.00842 0.01037 0.000001000.00000 71 D25 -0.00842 -0.01037 0.000001000.00000 72 D26 -0.01364 -0.00366 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00522 -0.00670 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01364 0.00366 0.000001000.00000 77 D31 -0.05538 -0.05617 0.000001000.00000 78 D32 -0.05558 -0.05093 0.000001000.00000 79 D33 0.00508 -0.00752 0.000001000.00000 80 D34 0.00488 -0.00228 0.000001000.00000 81 D35 -0.16470 -0.14762 0.000001000.00000 82 D36 -0.16490 -0.14239 0.000001000.00000 83 D37 -0.06238 -0.05161 0.000001000.00000 84 D38 0.00010 0.02601 0.000001000.00000 85 D39 -0.17031 -0.12393 0.000001000.00000 86 D40 -0.05883 -0.06001 0.000001000.00000 87 D41 0.00365 0.01761 0.000001000.00000 88 D42 -0.16676 -0.13233 0.000001000.00000 RFO step: Lambda0=8.162684687D-05 Lambda=-5.15185571D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04701767 RMS(Int)= 0.00193223 Iteration 2 RMS(Cart)= 0.00261881 RMS(Int)= 0.00064068 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00064067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60918 0.00122 0.00000 0.00593 0.00593 2.61512 R2 4.15637 -0.00120 0.00000 -0.14291 -0.14287 4.01350 R3 2.02696 0.00013 0.00000 0.00183 0.00183 2.02879 R4 2.02956 -0.00022 0.00000 -0.00028 -0.00028 2.02927 R5 2.59493 -0.00116 0.00000 0.01212 0.01211 2.60704 R6 2.03602 -0.00138 0.00000 -0.00017 -0.00017 2.03585 R7 4.21770 0.00356 0.00000 -0.18518 -0.18521 4.03248 R8 2.02696 0.00013 0.00000 0.00117 0.00117 2.02813 R9 2.02933 -0.00027 0.00000 -0.00149 -0.00149 2.02784 R10 2.59493 -0.00116 0.00000 0.01212 0.01211 2.60704 R11 2.02933 -0.00027 0.00000 -0.00149 -0.00149 2.02784 R12 2.02696 0.00013 0.00000 0.00117 0.00117 2.02813 R13 2.60918 0.00122 0.00000 0.00593 0.00593 2.61512 R14 2.03602 -0.00138 0.00000 -0.00017 -0.00017 2.03585 R15 2.02956 -0.00022 0.00000 -0.00028 -0.00028 2.02927 R16 2.02696 0.00013 0.00000 0.00183 0.00183 2.02879 A1 1.74871 0.00207 0.00000 0.04894 0.04818 1.79690 A2 2.10285 -0.00063 0.00000 -0.00820 -0.01037 2.09248 A3 2.08267 -0.00032 0.00000 -0.00966 -0.01040 2.07227 A4 1.71553 0.00204 0.00000 0.03603 0.03617 1.75170 A5 1.60784 -0.00130 0.00000 -0.00499 -0.00453 1.60331 A6 2.02220 -0.00025 0.00000 -0.01589 -0.01664 2.00556 A7 2.11710 0.00222 0.00000 -0.00733 -0.00777 2.10934 A8 2.05297 -0.00119 0.00000 -0.00097 -0.00097 2.05199 A9 2.05741 -0.00137 0.00000 -0.00048 -0.00047 2.05694 A10 1.73771 0.00131 0.00000 0.05700 0.05617 1.79387 A11 2.10876 -0.00036 0.00000 -0.00664 -0.00877 2.09999 A12 2.09029 -0.00041 0.00000 -0.01291 -0.01331 2.07698 A13 1.72314 0.00174 0.00000 0.02964 0.02974 1.75288 A14 1.58549 -0.00142 0.00000 -0.01598 -0.01537 1.57012 A15 2.01865 0.00012 0.00000 -0.00872 -0.00921 2.00945 A16 1.73771 0.00131 0.00000 0.05700 0.05617 1.79387 A17 1.58549 -0.00142 0.00000 -0.01598 -0.01537 1.57012 A18 1.72314 0.00174 0.00000 0.02964 0.02974 1.75288 A19 2.09029 -0.00041 0.00000 -0.01291 -0.01331 2.07698 A20 2.10876 -0.00036 0.00000 -0.00664 -0.00877 2.09999 A21 2.01865 0.00012 0.00000 -0.00872 -0.00921 2.00945 A22 2.11710 0.00222 0.00000 -0.00733 -0.00777 2.10934 A23 2.05741 -0.00137 0.00000 -0.00048 -0.00047 2.05694 A24 2.05297 -0.00119 0.00000 -0.00097 -0.00097 2.05199 A25 1.74871 0.00207 0.00000 0.04894 0.04818 1.79690 A26 1.60784 -0.00130 0.00000 -0.00499 -0.00453 1.60331 A27 1.71553 0.00204 0.00000 0.03603 0.03617 1.75170 A28 2.08267 -0.00032 0.00000 -0.00966 -0.01040 2.07227 A29 2.10285 -0.00063 0.00000 -0.00820 -0.01037 2.09248 A30 2.02220 -0.00025 0.00000 -0.01589 -0.01664 2.00556 D1 1.25887 -0.00392 0.00000 -0.10150 -0.10163 1.15724 D2 -1.52288 -0.00257 0.00000 -0.07416 -0.07416 -1.59703 D3 3.10920 -0.00029 0.00000 -0.02819 -0.02874 3.08045 D4 0.32745 0.00106 0.00000 -0.00085 -0.00127 0.32618 D5 -0.45662 -0.00354 0.00000 -0.12214 -0.12184 -0.57846 D6 3.04481 -0.00218 0.00000 -0.09480 -0.09436 2.95046 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09980 0.00032 0.00000 0.00382 0.00423 -2.09557 D9 2.14969 0.00058 0.00000 0.01677 0.01780 2.16749 D10 -2.14969 -0.00058 0.00000 -0.01677 -0.01780 -2.16750 D11 2.03369 -0.00026 0.00000 -0.01295 -0.01357 2.02012 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09980 -0.00032 0.00000 -0.00382 -0.00423 2.09557 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03369 0.00026 0.00000 0.01295 0.01357 -2.02012 D16 -1.25299 0.00430 0.00000 0.09705 0.09732 -1.15567 D17 -3.10729 0.00144 0.00000 0.02513 0.02563 -3.08166 D18 0.43157 0.00332 0.00000 0.10914 0.10885 0.54042 D19 1.52788 0.00298 0.00000 0.06954 0.06966 1.59754 D20 -0.32642 0.00012 0.00000 -0.00238 -0.00202 -0.32845 D21 -3.07075 0.00200 0.00000 0.08163 0.08119 -2.98956 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10130 -0.00056 0.00000 -0.00983 -0.01036 2.09095 D24 -2.15503 -0.00053 0.00000 -0.01882 -0.02000 -2.17503 D25 2.15503 0.00053 0.00000 0.01882 0.02000 2.17503 D26 -2.02685 -0.00003 0.00000 0.00899 0.00964 -2.01721 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10130 0.00056 0.00000 0.00983 0.01036 -2.09095 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02685 0.00003 0.00000 -0.00899 -0.00964 2.01721 D31 1.25299 -0.00430 0.00000 -0.09705 -0.09732 1.15567 D32 -1.52788 -0.00298 0.00000 -0.06954 -0.06966 -1.59754 D33 -0.43157 -0.00332 0.00000 -0.10914 -0.10885 -0.54042 D34 3.07075 -0.00200 0.00000 -0.08163 -0.08119 2.98956 D35 3.10729 -0.00144 0.00000 -0.02513 -0.02563 3.08166 D36 0.32642 -0.00012 0.00000 0.00238 0.00202 0.32845 D37 -1.25887 0.00392 0.00000 0.10150 0.10163 -1.15724 D38 0.45662 0.00354 0.00000 0.12214 0.12184 0.57846 D39 -3.10920 0.00029 0.00000 0.02819 0.02874 -3.08045 D40 1.52288 0.00257 0.00000 0.07416 0.07416 1.59703 D41 -3.04481 0.00218 0.00000 0.09480 0.09436 -2.95046 D42 -0.32745 -0.00106 0.00000 0.00085 0.00127 -0.32618 Item Value Threshold Converged? Maximum Force 0.004302 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.196710 0.001800 NO RMS Displacement 0.046814 0.001200 NO Predicted change in Energy=-3.097047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294564 -2.163154 1.460454 2 6 0 -1.003923 -0.828636 1.683291 3 6 0 -1.094272 0.095190 0.662685 4 6 0 0.458360 -0.516980 -0.667015 5 6 0 0.992850 -1.615921 -0.026778 6 6 0 0.250760 -2.772443 0.137014 7 1 0 -1.165073 -2.878124 2.250801 8 1 0 -0.375717 -0.588941 2.525038 9 1 0 1.819252 -1.454370 0.645231 10 1 0 -0.458433 -3.042668 -0.622701 11 1 0 0.661343 -3.598241 0.686628 12 1 0 -2.054562 -2.413348 0.744250 13 1 0 -0.814237 1.117506 0.830890 14 1 0 -1.818655 -0.057019 -0.114241 15 1 0 -0.267084 -0.668771 -1.443033 16 1 0 1.021200 0.393832 -0.741009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383859 0.000000 3 C 2.403470 1.379585 0.000000 4 C 3.210725 2.785559 2.133898 0.000000 5 C 2.782730 2.744313 2.785559 1.379585 0.000000 6 C 2.123853 2.782730 3.210725 2.403470 1.383859 7 H 1.073590 2.132706 3.371604 4.089521 3.381886 8 H 2.110869 1.077328 2.110146 3.300010 3.072365 9 H 3.295878 3.072365 3.300009 2.110146 1.077328 10 H 2.410850 3.243007 3.450023 2.687298 2.120602 11 H 2.546340 3.381886 4.089521 3.371604 2.132706 12 H 1.073845 2.120602 2.687298 3.450023 3.243007 13 H 3.374877 2.133082 1.073240 2.556319 3.387150 14 H 2.681445 2.119034 1.073085 2.387869 3.215958 15 H 3.423322 3.215959 2.387870 1.073085 2.119034 16 H 4.092357 3.387150 2.556319 1.073240 2.133082 6 7 8 9 10 6 C 0.000000 7 H 2.546340 0.000000 8 H 3.295878 2.436934 0.000000 9 H 2.110869 3.675748 3.016708 0.000000 10 H 1.073845 2.963685 3.991977 3.052571 0.000000 11 H 1.073590 2.510179 3.675749 2.436934 1.810221 12 H 2.410849 1.810221 3.052571 3.991977 2.193679 13 H 4.092357 4.254913 2.444259 3.685686 4.421150 14 H 3.423322 3.738880 3.054638 3.970360 3.320066 15 H 2.681445 4.396821 3.970361 3.054637 2.518918 16 H 3.374877 4.943320 3.685687 2.444258 3.743373 11 12 13 14 15 11 H 0.000000 12 H 2.963685 0.000000 13 H 4.943320 3.743373 0.000000 14 H 4.396821 2.518918 1.811529 0.000000 15 H 3.738880 3.320066 2.942938 2.132440 0.000000 16 H 4.254913 4.421150 2.522578 2.942938 1.811529 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 -1.061927 1.202054 0.182874 2 6 0 -1.372157 -0.001367 -0.425897 3 6 0 -1.066949 -1.201411 0.182376 4 6 0 1.066949 -1.201411 0.182376 5 6 0 1.372157 -0.001367 -0.425898 6 6 0 1.061927 1.202054 0.182874 7 1 0 -1.255090 2.125907 -0.328769 8 1 0 -1.508355 0.000962 -1.494579 9 1 0 1.508354 0.000962 -1.494579 10 1 0 1.096840 1.262600 1.254442 11 1 0 1.255089 2.125908 -0.328769 12 1 0 -1.096839 1.262600 1.254442 13 1 0 -1.261289 -2.128995 -0.321275 14 1 0 -1.066219 -1.256132 1.254065 15 1 0 1.066220 -1.256132 1.254065 16 1 0 1.261290 -2.128994 -0.321275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5456960 3.8148922 2.4155787 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6543764361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000078 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602189388 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003661267 -0.000964855 -0.000534813 2 6 -0.003588921 0.001256294 -0.001366276 3 6 0.000748891 -0.000241554 0.003286636 4 6 0.002835386 -0.001064191 0.001499752 5 6 -0.000503363 0.000039710 -0.004008803 6 6 -0.001103093 0.000913645 0.003545466 7 1 -0.000627157 0.000220192 0.000478280 8 1 -0.002090046 0.000612510 0.000062035 9 1 0.000434898 -0.000383030 -0.002100354 10 1 0.000907768 -0.000754474 -0.000913078 11 1 0.000562503 -0.000248861 -0.000540559 12 1 -0.001196321 0.000075124 0.000888899 13 1 -0.000173953 0.000186320 0.000468920 14 1 -0.002525549 0.001139540 0.001676481 15 1 0.002144465 -0.000701747 -0.002322992 16 1 0.000513226 -0.000084623 -0.000119594 ------------------------------------------------------------------- Cartesian Forces: Max 0.004008803 RMS 0.001591457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006394831 RMS 0.001093753 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22919 0.00573 0.01398 0.01635 0.01931 Eigenvalues --- 0.02290 0.04018 0.04913 0.05164 0.06200 Eigenvalues --- 0.06226 0.06342 0.06392 0.06520 0.06884 Eigenvalues --- 0.07859 0.08166 0.08218 0.08265 0.08657 Eigenvalues --- 0.09552 0.09798 0.14861 0.14865 0.15788 Eigenvalues --- 0.15982 0.19110 0.31146 0.34387 0.34396 Eigenvalues --- 0.34396 0.34402 0.34414 0.34416 0.34416 Eigenvalues --- 0.34442 0.34562 0.37746 0.38663 0.39831 Eigenvalues --- 0.41022 0.509771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.58286 -0.56727 0.16859 0.16859 -0.16447 R1 D35 D17 D36 D20 1 -0.16447 0.14690 -0.14690 0.14063 -0.14063 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05102 -0.16447 -0.00391 -0.22919 2 R2 -0.58276 0.58286 0.00000 0.00573 3 R3 0.00449 0.00512 0.00000 0.01398 4 R4 0.00337 0.00492 -0.00228 0.01635 5 R5 -0.05079 0.16859 0.00000 0.01931 6 R6 0.00004 -0.02277 -0.00081 0.02290 7 R7 0.58476 -0.56727 0.00000 0.04018 8 R8 -0.00437 0.00608 0.00069 0.04913 9 R9 -0.00325 0.00255 0.00000 0.05164 10 R10 -0.05079 0.16859 0.00148 0.06200 11 R11 -0.00325 0.00255 0.00000 0.06226 12 R12 -0.00437 0.00608 0.00000 0.06342 13 R13 0.05102 -0.16447 -0.00138 0.06392 14 R14 0.00004 -0.02277 0.00000 0.06520 15 R15 0.00337 0.00492 0.00335 0.06884 16 R16 0.00449 0.00512 0.00000 0.07859 17 A1 0.10968 -0.11398 0.00102 0.08166 18 A2 -0.04263 0.03467 -0.00115 0.08218 19 A3 -0.01335 0.02391 0.00000 0.08265 20 A4 0.04071 -0.01064 0.00000 0.08657 21 A5 -0.00079 -0.01351 0.00247 0.09552 22 A6 -0.02017 0.01181 0.00055 0.09798 23 A7 0.00002 0.04516 0.00000 0.14861 24 A8 -0.00747 -0.02884 -0.00006 0.14865 25 A9 0.00763 -0.01177 0.00000 0.15788 26 A10 -0.11074 0.08277 -0.00114 0.15982 27 A11 0.04183 -0.02884 0.00000 0.19110 28 A12 0.01003 -0.01855 0.00284 0.31146 29 A13 -0.03957 0.03367 0.00059 0.34387 30 A14 0.00200 0.00154 0.00000 0.34396 31 A15 0.01839 -0.00851 0.00000 0.34396 32 A16 -0.11074 0.08276 0.00030 0.34402 33 A17 0.00200 0.00154 -0.00001 0.34414 34 A18 -0.03957 0.03367 0.00000 0.34416 35 A19 0.01003 -0.01855 0.00000 0.34416 36 A20 0.04183 -0.02884 0.00029 0.34442 37 A21 0.01839 -0.00851 0.00000 0.34562 38 A22 0.00002 0.04516 0.00000 0.37746 39 A23 0.00763 -0.01177 0.00273 0.38663 40 A24 -0.00747 -0.02884 0.00000 0.39831 41 A25 0.10968 -0.11398 0.00158 0.41022 42 A26 -0.00079 -0.01351 -0.00631 0.50977 43 A27 0.04071 -0.01064 0.000001000.00000 44 A28 -0.01335 0.02391 0.000001000.00000 45 A29 -0.04263 0.03468 0.000001000.00000 46 A30 -0.02017 0.01181 0.000001000.00000 47 D1 0.05833 -0.04268 0.000001000.00000 48 D2 0.05619 -0.05253 0.000001000.00000 49 D3 0.16582 -0.11949 0.000001000.00000 50 D4 0.16368 -0.12935 0.000001000.00000 51 D5 -0.00156 0.03329 0.000001000.00000 52 D6 -0.00369 0.02343 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00462 -0.00157 0.000001000.00000 55 D9 0.01116 -0.00938 0.000001000.00000 56 D10 -0.01116 0.00938 0.000001000.00000 57 D11 -0.01577 0.00781 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00462 0.00157 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01577 -0.00781 0.000001000.00000 62 D16 0.05617 -0.05959 0.000001000.00000 63 D17 0.16467 -0.14690 0.000001000.00000 64 D18 -0.00352 -0.01469 0.000001000.00000 65 D19 0.05506 -0.05332 0.000001000.00000 66 D20 0.16357 -0.14063 0.000001000.00000 67 D21 -0.00462 -0.00842 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00341 -0.00808 0.000001000.00000 70 D24 0.01231 -0.01350 0.000001000.00000 71 D25 -0.01231 0.01350 0.000001000.00000 72 D26 -0.01572 0.00542 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00341 0.00808 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01572 -0.00542 0.000001000.00000 77 D31 -0.05617 0.05959 0.000001000.00000 78 D32 -0.05506 0.05332 0.000001000.00000 79 D33 0.00351 0.01469 0.000001000.00000 80 D34 0.00462 0.00842 0.000001000.00000 81 D35 -0.16467 0.14690 0.000001000.00000 82 D36 -0.16357 0.14063 0.000001000.00000 83 D37 -0.05832 0.04268 0.000001000.00000 84 D38 0.00156 -0.03329 0.000001000.00000 85 D39 -0.16581 0.11949 0.000001000.00000 86 D40 -0.05619 0.05253 0.000001000.00000 87 D41 0.00369 -0.02343 0.000001000.00000 88 D42 -0.16368 0.12935 0.000001000.00000 RFO step: Lambda0=6.664540051D-05 Lambda=-7.99317196D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01250339 RMS(Int)= 0.00023276 Iteration 2 RMS(Cart)= 0.00018952 RMS(Int)= 0.00015708 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61512 0.00048 0.00000 -0.00121 -0.00121 2.61391 R2 4.01350 0.00157 0.00000 -0.00110 -0.00108 4.01242 R3 2.02879 0.00013 0.00000 0.00089 0.00089 2.02969 R4 2.02927 0.00024 0.00000 0.00120 0.00120 2.03048 R5 2.60704 -0.00175 0.00000 0.00499 0.00498 2.61202 R6 2.03585 -0.00103 0.00000 -0.00029 -0.00029 2.03556 R7 4.03248 0.00639 0.00000 -0.02646 -0.02648 4.00600 R8 2.02813 0.00021 0.00000 0.00104 0.00104 2.02917 R9 2.02784 0.00033 0.00000 0.00122 0.00122 2.02906 R10 2.60704 -0.00175 0.00000 0.00499 0.00498 2.61202 R11 2.02784 0.00033 0.00000 0.00122 0.00122 2.02906 R12 2.02813 0.00021 0.00000 0.00104 0.00104 2.02917 R13 2.61512 0.00048 0.00000 -0.00121 -0.00121 2.61391 R14 2.03585 -0.00103 0.00000 -0.00029 -0.00029 2.03556 R15 2.02927 0.00024 0.00000 0.00120 0.00120 2.03048 R16 2.02879 0.00013 0.00000 0.00089 0.00089 2.02969 A1 1.79690 0.00046 0.00000 0.00675 0.00673 1.80362 A2 2.09248 -0.00039 0.00000 -0.00464 -0.00472 2.08776 A3 2.07227 -0.00018 0.00000 -0.00229 -0.00243 2.06984 A4 1.75170 0.00071 0.00000 0.00597 0.00601 1.75771 A5 1.60331 0.00026 0.00000 0.01314 0.01314 1.61645 A6 2.00556 -0.00013 0.00000 -0.00586 -0.00599 1.99956 A7 2.10934 0.00177 0.00000 -0.00074 -0.00078 2.10856 A8 2.05199 -0.00075 0.00000 0.00051 0.00052 2.05251 A9 2.05694 -0.00108 0.00000 -0.00103 -0.00102 2.05592 A10 1.79387 -0.00029 0.00000 0.01121 0.01119 1.80506 A11 2.09999 -0.00028 0.00000 -0.00825 -0.00861 2.09138 A12 2.07698 -0.00049 0.00000 -0.00826 -0.00884 2.06814 A13 1.75288 0.00104 0.00000 0.01266 0.01277 1.76565 A14 1.57012 0.00129 0.00000 0.03061 0.03066 1.60078 A15 2.00945 -0.00014 0.00000 -0.00842 -0.00906 2.00039 A16 1.79387 -0.00029 0.00000 0.01121 0.01119 1.80506 A17 1.57012 0.00129 0.00000 0.03060 0.03066 1.60078 A18 1.75288 0.00104 0.00000 0.01266 0.01277 1.76565 A19 2.07698 -0.00049 0.00000 -0.00826 -0.00884 2.06814 A20 2.09999 -0.00028 0.00000 -0.00825 -0.00861 2.09138 A21 2.00945 -0.00014 0.00000 -0.00842 -0.00906 2.00039 A22 2.10934 0.00177 0.00000 -0.00074 -0.00078 2.10856 A23 2.05694 -0.00108 0.00000 -0.00103 -0.00102 2.05592 A24 2.05199 -0.00075 0.00000 0.00051 0.00052 2.05251 A25 1.79690 0.00046 0.00000 0.00675 0.00673 1.80362 A26 1.60331 0.00026 0.00000 0.01314 0.01314 1.61645 A27 1.75170 0.00071 0.00000 0.00597 0.00601 1.75771 A28 2.07227 -0.00018 0.00000 -0.00229 -0.00243 2.06984 A29 2.09248 -0.00039 0.00000 -0.00464 -0.00472 2.08776 A30 2.00556 -0.00013 0.00000 -0.00586 -0.00599 1.99956 D1 1.15724 -0.00088 0.00000 -0.01897 -0.01899 1.13824 D2 -1.59703 -0.00044 0.00000 -0.01515 -0.01515 -1.61219 D3 3.08045 0.00014 0.00000 -0.00898 -0.00902 3.07143 D4 0.32618 0.00058 0.00000 -0.00515 -0.00518 0.32100 D5 -0.57846 -0.00140 0.00000 -0.03781 -0.03779 -0.61625 D6 2.95046 -0.00096 0.00000 -0.03399 -0.03395 2.91650 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09557 0.00004 0.00000 -0.00251 -0.00253 -2.09810 D9 2.16749 0.00003 0.00000 -0.00012 -0.00014 2.16736 D10 -2.16750 -0.00003 0.00000 0.00012 0.00014 -2.16736 D11 2.02012 0.00001 0.00000 -0.00239 -0.00239 2.01773 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09557 -0.00004 0.00000 0.00251 0.00253 2.09810 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02012 -0.00001 0.00000 0.00239 0.00239 -2.01773 D16 -1.15567 0.00127 0.00000 0.01664 0.01668 -1.13898 D17 -3.08166 0.00031 0.00000 -0.00329 -0.00313 -3.08479 D18 0.54042 0.00247 0.00000 0.05693 0.05677 0.59718 D19 1.59754 0.00090 0.00000 0.01314 0.01317 1.61071 D20 -0.32845 -0.00006 0.00000 -0.00679 -0.00665 -0.33509 D21 -2.98956 0.00210 0.00000 0.05342 0.05325 -2.93631 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09095 -0.00021 0.00000 0.00090 0.00099 2.09193 D24 -2.17503 0.00000 0.00000 -0.00034 -0.00022 -2.17525 D25 2.17503 0.00000 0.00000 0.00034 0.00022 2.17525 D26 -2.01721 -0.00021 0.00000 0.00125 0.00121 -2.01600 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09095 0.00021 0.00000 -0.00090 -0.00099 -2.09193 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01721 0.00021 0.00000 -0.00125 -0.00121 2.01600 D31 1.15567 -0.00127 0.00000 -0.01664 -0.01668 1.13898 D32 -1.59754 -0.00090 0.00000 -0.01314 -0.01317 -1.61071 D33 -0.54042 -0.00247 0.00000 -0.05693 -0.05677 -0.59718 D34 2.98956 -0.00210 0.00000 -0.05342 -0.05325 2.93631 D35 3.08166 -0.00031 0.00000 0.00329 0.00313 3.08479 D36 0.32845 0.00006 0.00000 0.00679 0.00665 0.33509 D37 -1.15724 0.00088 0.00000 0.01897 0.01899 -1.13824 D38 0.57846 0.00140 0.00000 0.03782 0.03779 0.61625 D39 -3.08045 -0.00014 0.00000 0.00898 0.00902 -3.07143 D40 1.59703 0.00044 0.00000 0.01515 0.01515 1.61219 D41 -2.95046 0.00096 0.00000 0.03399 0.03395 -2.91650 D42 -0.32618 -0.00058 0.00000 0.00515 0.00518 -0.32100 Item Value Threshold Converged? Maximum Force 0.006395 0.000450 NO RMS Force 0.001094 0.000300 NO Maximum Displacement 0.044647 0.001800 NO RMS Displacement 0.012544 0.001200 NO Predicted change in Energy=-3.723632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293769 -2.163203 1.460946 2 6 0 -1.013235 -0.827518 1.685760 3 6 0 -1.088457 0.094356 0.658614 4 6 0 0.453978 -0.513793 -0.662353 5 6 0 0.996103 -1.619757 -0.035070 6 6 0 0.251139 -2.772327 0.137862 7 1 0 -1.166801 -2.873517 2.256526 8 1 0 -0.399343 -0.582810 2.536381 9 1 0 1.833486 -1.463167 0.624149 10 1 0 -0.448114 -3.052467 -0.628348 11 1 0 0.668559 -3.597160 0.684694 12 1 0 -2.064380 -2.415207 0.755849 13 1 0 -0.816848 1.117563 0.838346 14 1 0 -1.836245 -0.043293 -0.099518 15 1 0 -0.246969 -0.669912 -1.460601 16 1 0 1.028139 0.390124 -0.741732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383219 0.000000 3 C 2.404676 1.382223 0.000000 4 C 3.206801 2.786534 2.119883 0.000000 5 C 2.788711 2.761582 2.786534 1.382223 0.000000 6 C 2.123281 2.788711 3.206801 2.404676 1.383219 7 H 1.074064 2.129664 3.371607 4.088408 3.391383 8 H 2.110497 1.077172 2.111739 3.311317 3.104012 9 H 3.312099 3.104011 3.311316 2.111739 1.077172 10 H 2.423030 3.259579 3.459596 2.694400 2.119056 11 H 2.551378 3.391383 4.088408 3.371607 2.129664 12 H 1.074482 2.119056 2.694400 3.459596 3.259579 13 H 3.373205 2.130732 1.073791 2.555078 3.397436 14 H 2.687629 2.116500 1.073732 2.404845 3.242158 15 H 3.444002 3.242159 2.404845 1.073732 2.116500 16 H 4.094206 3.397436 2.555078 1.073791 2.130732 6 7 8 9 10 6 C 0.000000 7 H 2.551378 0.000000 8 H 3.312100 2.432005 0.000000 9 H 2.110497 3.695330 3.068743 0.000000 10 H 1.074482 2.978428 4.014610 3.049643 0.000000 11 H 1.074064 2.522471 3.695330 2.432005 1.807686 12 H 2.423030 1.807686 3.049643 4.014609 2.221355 13 H 4.094206 4.249991 2.439037 3.705445 4.435798 14 H 3.444002 3.742895 3.050202 4.000833 3.355845 15 H 2.687629 4.418031 4.000834 3.050202 2.531733 16 H 3.373205 4.945570 3.705446 2.439037 3.747480 11 12 13 14 15 11 H 0.000000 12 H 2.978428 0.000000 13 H 4.945569 3.747480 0.000000 14 H 4.418031 2.531733 1.807304 0.000000 15 H 3.742895 3.355844 2.967320 2.184262 0.000000 16 H 4.249991 4.435798 2.535703 2.967319 1.807304 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 -1.061641 1.202251 0.181595 2 6 0 -1.380791 -0.000669 -0.422078 3 6 0 -1.059942 -1.202424 0.180733 4 6 0 1.059942 -1.202424 0.180733 5 6 0 1.380791 -0.000669 -0.422078 6 6 0 1.061641 1.202251 0.181595 7 1 0 -1.261235 2.123761 -0.332793 8 1 0 -1.534372 0.001268 -1.488244 9 1 0 1.534371 0.001267 -1.488244 10 1 0 1.110678 1.268955 1.252882 11 1 0 1.261235 2.123761 -0.332794 12 1 0 -1.110677 1.268955 1.252883 13 1 0 -1.267852 -2.126219 -0.325630 14 1 0 -1.092131 -1.262711 1.252287 15 1 0 1.092131 -1.262711 1.252287 16 1 0 1.267852 -2.126219 -0.325630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5478869 3.8019846 2.4076372 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4393159951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 0.000000 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602594991 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156117 0.000408286 0.001983460 2 6 -0.001221839 -0.000783195 -0.001289160 3 6 -0.000438319 0.000940144 0.002168010 4 6 0.002384182 -0.000172686 -0.000249195 5 6 -0.001424076 -0.000703467 -0.001115964 6 6 0.001959840 -0.000302869 0.000438730 7 1 -0.000135846 0.000076389 0.000137479 8 1 -0.001044493 0.000255525 -0.000333001 9 1 -0.000133843 -0.000103532 -0.001112888 10 1 -0.000661418 0.000170354 0.000458047 11 1 0.000164542 -0.000042045 -0.000119775 12 1 0.000525370 -0.000297569 -0.000558336 13 1 0.000403520 0.000068770 0.000100524 14 1 -0.000613036 0.000265500 -0.000180556 15 1 -0.000016833 0.000030430 -0.000691148 16 1 0.000096131 0.000189965 0.000363773 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384182 RMS 0.000824441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002176337 RMS 0.000579789 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22856 0.00572 0.01316 0.01378 0.01931 Eigenvalues --- 0.02298 0.04089 0.04828 0.05247 0.06124 Eigenvalues --- 0.06208 0.06413 0.06444 0.06577 0.07150 Eigenvalues --- 0.07853 0.08156 0.08244 0.08264 0.08613 Eigenvalues --- 0.09693 0.09917 0.14844 0.14845 0.15919 Eigenvalues --- 0.16047 0.19164 0.30993 0.34384 0.34396 Eigenvalues --- 0.34396 0.34402 0.34414 0.34416 0.34416 Eigenvalues --- 0.34443 0.34562 0.37756 0.38550 0.39853 Eigenvalues --- 0.41010 0.506431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.58711 -0.56360 0.16826 0.16826 -0.16460 R1 D35 D17 D36 D20 1 -0.16460 0.14519 -0.14519 0.13883 -0.13883 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05067 -0.16460 -0.00054 -0.22856 2 R2 -0.58520 0.58711 0.00000 0.00572 3 R3 0.00438 0.00509 -0.00088 0.01316 4 R4 0.00326 0.00493 0.00000 0.01378 5 R5 -0.05090 0.16826 0.00000 0.01931 6 R6 -0.00004 -0.02329 -0.00013 0.02298 7 R7 0.58315 -0.56360 0.00000 0.04089 8 R8 -0.00449 0.00619 0.00086 0.04828 9 R9 -0.00337 0.00296 0.00000 0.05247 10 R10 -0.05090 0.16826 0.00017 0.06124 11 R11 -0.00337 0.00296 0.00000 0.06208 12 R12 -0.00449 0.00619 0.00000 0.06413 13 R13 0.05068 -0.16460 -0.00044 0.06444 14 R14 -0.00004 -0.02329 0.00000 0.06577 15 R15 0.00326 0.00493 0.00052 0.07150 16 R16 0.00438 0.00509 0.00000 0.07853 17 A1 0.11090 -0.11492 -0.00006 0.08156 18 A2 -0.04418 0.03645 0.00000 0.08244 19 A3 -0.01507 0.02609 -0.00074 0.08264 20 A4 0.04109 -0.01143 0.00000 0.08613 21 A5 -0.00199 -0.01535 -0.00011 0.09693 22 A6 -0.02129 0.01355 -0.00042 0.09917 23 A7 -0.00021 0.04661 0.00000 0.14844 24 A8 -0.00735 -0.02951 -0.00010 0.14845 25 A9 0.00734 -0.01238 0.00000 0.15919 26 A10 -0.10966 0.08109 0.00015 0.16047 27 A11 0.04475 -0.03040 0.00000 0.19164 28 A12 0.01400 -0.02046 0.00232 0.30993 29 A13 -0.04073 0.03370 0.00080 0.34384 30 A14 0.00057 -0.00037 0.00000 0.34396 31 A15 0.02085 -0.01001 0.00000 0.34396 32 A16 -0.10966 0.08109 -0.00005 0.34402 33 A17 0.00056 -0.00037 -0.00001 0.34414 34 A18 -0.04073 0.03370 0.00000 0.34416 35 A19 0.01400 -0.02046 0.00000 0.34416 36 A20 0.04475 -0.03040 -0.00004 0.34443 37 A21 0.02085 -0.01001 0.00000 0.34562 38 A22 -0.00021 0.04661 0.00000 0.37756 39 A23 0.00734 -0.01238 0.00249 0.38550 40 A24 -0.00735 -0.02951 0.00000 0.39853 41 A25 0.11090 -0.11492 0.00013 0.41010 42 A26 -0.00199 -0.01535 -0.00377 0.50643 43 A27 0.04109 -0.01143 0.000001000.00000 44 A28 -0.01507 0.02609 0.000001000.00000 45 A29 -0.04418 0.03645 0.000001000.00000 46 A30 -0.02129 0.01355 0.000001000.00000 47 D1 0.05570 -0.04090 0.000001000.00000 48 D2 0.05471 -0.05091 0.000001000.00000 49 D3 0.16342 -0.11821 0.000001000.00000 50 D4 0.16243 -0.12822 0.000001000.00000 51 D5 -0.00314 0.03720 0.000001000.00000 52 D6 -0.00413 0.02719 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00482 -0.00071 0.000001000.00000 55 D9 0.01171 -0.00946 0.000001000.00000 56 D10 -0.01171 0.00946 0.000001000.00000 57 D11 -0.01653 0.00875 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00482 0.00071 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01653 -0.00875 0.000001000.00000 62 D16 0.05805 -0.06015 0.000001000.00000 63 D17 0.16523 -0.14519 0.000001000.00000 64 D18 -0.00135 -0.01954 0.000001000.00000 65 D19 0.05586 -0.05380 0.000001000.00000 66 D20 0.16304 -0.13883 0.000001000.00000 67 D21 -0.00354 -0.01318 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00406 -0.00752 0.000001000.00000 70 D24 0.01230 -0.01360 0.000001000.00000 71 D25 -0.01230 0.01360 0.000001000.00000 72 D26 -0.01636 0.00608 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00406 0.00752 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01636 -0.00608 0.000001000.00000 77 D31 -0.05805 0.06016 0.000001000.00000 78 D32 -0.05586 0.05380 0.000001000.00000 79 D33 0.00134 0.01954 0.000001000.00000 80 D34 0.00353 0.01318 0.000001000.00000 81 D35 -0.16523 0.14519 0.000001000.00000 82 D36 -0.16304 0.13883 0.000001000.00000 83 D37 -0.05570 0.04090 0.000001000.00000 84 D38 0.00314 -0.03720 0.000001000.00000 85 D39 -0.16342 0.11821 0.000001000.00000 86 D40 -0.05470 0.05091 0.000001000.00000 87 D41 0.00414 -0.02719 0.000001000.00000 88 D42 -0.16243 0.12822 0.000001000.00000 RFO step: Lambda0=1.295866623D-06 Lambda=-1.53649635D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00863953 RMS(Int)= 0.00005211 Iteration 2 RMS(Cart)= 0.00005900 RMS(Int)= 0.00001827 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61391 -0.00030 0.00000 -0.00007 -0.00007 2.61384 R2 4.01242 0.00108 0.00000 -0.00956 -0.00955 4.00287 R3 2.02969 0.00004 0.00000 0.00039 0.00039 2.03008 R4 2.03048 0.00006 0.00000 0.00047 0.00047 2.03094 R5 2.61202 -0.00016 0.00000 0.00289 0.00289 2.61491 R6 2.03556 -0.00080 0.00000 -0.00117 -0.00117 2.03439 R7 4.00600 0.00218 0.00000 -0.01880 -0.01881 3.98719 R8 2.02917 0.00018 0.00000 0.00093 0.00093 2.03010 R9 2.02906 0.00052 0.00000 0.00218 0.00218 2.03123 R10 2.61202 -0.00016 0.00000 0.00289 0.00289 2.61491 R11 2.02906 0.00052 0.00000 0.00218 0.00218 2.03123 R12 2.02917 0.00018 0.00000 0.00093 0.00093 2.03010 R13 2.61391 -0.00030 0.00000 -0.00007 -0.00007 2.61384 R14 2.03556 -0.00080 0.00000 -0.00117 -0.00117 2.03439 R15 2.03048 0.00006 0.00000 0.00047 0.00047 2.03094 R16 2.02969 0.00004 0.00000 0.00039 0.00039 2.03008 A1 1.80362 0.00004 0.00000 0.00379 0.00374 1.80736 A2 2.08776 -0.00013 0.00000 -0.00013 -0.00014 2.08762 A3 2.06984 0.00026 0.00000 0.00140 0.00141 2.07125 A4 1.75771 0.00053 0.00000 0.00412 0.00414 1.76185 A5 1.61645 -0.00093 0.00000 -0.01019 -0.01018 1.60627 A6 1.99956 0.00005 0.00000 -0.00038 -0.00037 1.99919 A7 2.10856 0.00191 0.00000 0.00640 0.00637 2.11493 A8 2.05251 -0.00083 0.00000 -0.00160 -0.00159 2.05093 A9 2.05592 -0.00107 0.00000 -0.00461 -0.00460 2.05132 A10 1.80506 -0.00019 0.00000 0.00534 0.00529 1.81035 A11 2.09138 -0.00013 0.00000 -0.00468 -0.00469 2.08669 A12 2.06814 0.00013 0.00000 0.00077 0.00073 2.06886 A13 1.76565 0.00045 0.00000 0.00158 0.00162 1.76727 A14 1.60078 -0.00024 0.00000 0.00625 0.00625 1.60702 A15 2.00039 0.00000 0.00000 -0.00280 -0.00282 1.99757 A16 1.80506 -0.00019 0.00000 0.00534 0.00529 1.81035 A17 1.60078 -0.00024 0.00000 0.00625 0.00625 1.60703 A18 1.76565 0.00045 0.00000 0.00158 0.00162 1.76727 A19 2.06814 0.00013 0.00000 0.00077 0.00073 2.06886 A20 2.09138 -0.00013 0.00000 -0.00468 -0.00469 2.08669 A21 2.00039 0.00000 0.00000 -0.00280 -0.00282 1.99757 A22 2.10856 0.00191 0.00000 0.00640 0.00637 2.11493 A23 2.05592 -0.00107 0.00000 -0.00461 -0.00460 2.05132 A24 2.05251 -0.00083 0.00000 -0.00160 -0.00159 2.05093 A25 1.80362 0.00004 0.00000 0.00379 0.00374 1.80736 A26 1.61645 -0.00093 0.00000 -0.01019 -0.01018 1.60627 A27 1.75771 0.00053 0.00000 0.00412 0.00414 1.76185 A28 2.06984 0.00026 0.00000 0.00140 0.00141 2.07125 A29 2.08776 -0.00013 0.00000 -0.00013 -0.00014 2.08762 A30 1.99956 0.00005 0.00000 -0.00038 -0.00037 1.99919 D1 1.13824 -0.00082 0.00000 -0.01319 -0.01320 1.12505 D2 -1.61219 -0.00059 0.00000 -0.01263 -0.01262 -1.62481 D3 3.07143 -0.00019 0.00000 -0.00548 -0.00549 3.06594 D4 0.32100 0.00004 0.00000 -0.00492 -0.00492 0.31608 D5 -0.61625 0.00018 0.00000 -0.00381 -0.00381 -0.62006 D6 2.91650 0.00041 0.00000 -0.00325 -0.00324 2.91326 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09810 0.00001 0.00000 0.00088 0.00089 -2.09721 D9 2.16736 0.00009 0.00000 0.00305 0.00306 2.17042 D10 -2.16736 -0.00009 0.00000 -0.00305 -0.00306 -2.17042 D11 2.01773 -0.00009 0.00000 -0.00217 -0.00217 2.01556 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09810 -0.00001 0.00000 -0.00088 -0.00089 2.09721 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01773 0.00009 0.00000 0.00217 0.00217 -2.01556 D16 -1.13898 0.00094 0.00000 0.01240 0.01242 -1.12657 D17 -3.08479 0.00057 0.00000 0.00888 0.00892 -3.07587 D18 0.59718 0.00058 0.00000 0.02321 0.02322 0.62040 D19 1.61071 0.00076 0.00000 0.01249 0.01250 1.62321 D20 -0.33509 0.00039 0.00000 0.00898 0.00900 -0.32610 D21 -2.93631 0.00040 0.00000 0.02331 0.02330 -2.91301 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09193 0.00003 0.00000 0.00355 0.00356 2.09549 D24 -2.17525 0.00003 0.00000 0.00233 0.00234 -2.17291 D25 2.17525 -0.00003 0.00000 -0.00233 -0.00234 2.17291 D26 -2.01600 0.00000 0.00000 0.00121 0.00122 -2.01478 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09193 -0.00003 0.00000 -0.00355 -0.00356 -2.09549 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01600 0.00000 0.00000 -0.00121 -0.00122 2.01478 D31 1.13898 -0.00094 0.00000 -0.01240 -0.01242 1.12657 D32 -1.61071 -0.00076 0.00000 -0.01249 -0.01250 -1.62321 D33 -0.59718 -0.00058 0.00000 -0.02321 -0.02322 -0.62040 D34 2.93631 -0.00040 0.00000 -0.02331 -0.02330 2.91301 D35 3.08479 -0.00057 0.00000 -0.00888 -0.00892 3.07587 D36 0.33509 -0.00039 0.00000 -0.00898 -0.00900 0.32610 D37 -1.13824 0.00082 0.00000 0.01319 0.01320 -1.12505 D38 0.61625 -0.00018 0.00000 0.00381 0.00381 0.62006 D39 -3.07143 0.00019 0.00000 0.00548 0.00549 -3.06594 D40 1.61219 0.00059 0.00000 0.01263 0.01262 1.62481 D41 -2.91650 -0.00041 0.00000 0.00325 0.00324 -2.91326 D42 -0.32100 -0.00004 0.00000 0.00492 0.00492 -0.31608 Item Value Threshold Converged? Maximum Force 0.002176 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.032537 0.001800 NO RMS Displacement 0.008648 0.001200 NO Predicted change in Energy=-7.680281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290815 -2.166689 1.461943 2 6 0 -1.019382 -0.828544 1.683056 3 6 0 -1.084664 0.095064 0.654730 4 6 0 0.450529 -0.510230 -0.660035 5 6 0 0.993584 -1.622214 -0.040882 6 6 0 0.250414 -2.774363 0.142009 7 1 0 -1.164929 -2.873031 2.261500 8 1 0 -0.416561 -0.578297 2.539179 9 1 0 1.838921 -1.467585 0.607548 10 1 0 -0.457495 -3.057090 -0.615600 11 1 0 0.673162 -3.597751 0.687329 12 1 0 -2.054199 -2.427544 0.751843 13 1 0 -0.809953 1.116655 0.841722 14 1 0 -1.836816 -0.031938 -0.102576 15 1 0 -0.244967 -0.659570 -1.465861 16 1 0 1.030415 0.391037 -0.734401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383184 0.000000 3 C 2.410315 1.383752 0.000000 4 C 3.206077 2.784248 2.109930 0.000000 5 C 2.788085 2.766570 2.784248 1.383752 0.000000 6 C 2.118226 2.788085 3.206077 2.410315 1.383184 7 H 1.074270 2.129720 3.376054 4.089975 3.394802 8 H 2.108969 1.076552 2.109722 3.315336 3.120094 9 H 3.318733 3.120094 3.315335 2.109722 1.076552 10 H 2.409029 3.250531 3.455887 2.704252 2.120095 11 H 2.550524 3.394802 4.089975 3.376054 2.129720 12 H 1.074729 2.120095 2.704252 3.455887 3.250531 13 H 3.375834 2.129672 1.074281 2.547714 3.396048 14 H 2.702406 2.119259 1.074883 2.402388 3.247145 15 H 3.455032 3.247145 2.402388 1.074883 2.119259 16 H 4.093165 3.396048 2.547714 1.074281 2.129672 6 7 8 9 10 6 C 0.000000 7 H 2.550524 0.000000 8 H 3.318733 2.429602 0.000000 9 H 2.108969 3.705934 3.099876 0.000000 10 H 1.074729 2.968509 4.012322 3.048958 0.000000 11 H 1.074270 2.526225 3.705934 2.429602 1.807850 12 H 2.409029 1.807850 3.048958 4.012322 2.194469 13 H 4.093165 4.249632 2.430840 3.708055 4.434881 14 H 3.455032 3.756607 3.048689 4.009538 3.364115 15 H 2.702406 4.431586 4.009539 3.048689 2.552688 16 H 3.375834 4.944602 3.708055 2.430840 3.757336 11 12 13 14 15 11 H 0.000000 12 H 2.968509 0.000000 13 H 4.944602 3.757336 0.000000 14 H 4.431586 2.552688 1.807045 0.000000 15 H 3.756606 3.364114 2.966332 2.187796 0.000000 16 H 4.249632 4.434880 2.529356 2.966332 1.807045 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 -1.059113 1.205131 0.179392 2 6 0 -1.383285 -0.000178 -0.416714 3 6 0 -1.054965 -1.205181 0.179057 4 6 0 1.054965 -1.205181 0.179057 5 6 0 1.383285 -0.000178 -0.416714 6 6 0 1.059113 1.205131 0.179391 7 1 0 -1.263112 2.124662 -0.337234 8 1 0 -1.549938 0.000016 -1.480289 9 1 0 1.549938 0.000016 -1.480289 10 1 0 1.097235 1.277173 1.251025 11 1 0 1.263112 2.124662 -0.337235 12 1 0 -1.097234 1.277172 1.251025 13 1 0 -1.264678 -2.124968 -0.334841 14 1 0 -1.093898 -1.275513 1.250930 15 1 0 1.093898 -1.275513 1.250930 16 1 0 1.264678 -2.124969 -0.334841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5379410 3.8124403 2.4047432 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4111983796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000155 0.000000 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602682650 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001349556 0.001956782 0.002140984 2 6 -0.000910553 -0.001566076 -0.000671153 3 6 -0.000946808 0.000582694 0.000880992 4 6 0.001097816 -0.000223454 -0.000870040 5 6 -0.001208815 -0.001448476 -0.000415709 6 6 0.002837685 0.000305853 -0.001445032 7 1 -0.000078003 0.000230462 0.000040725 8 1 -0.000348820 0.000051813 -0.000021518 9 1 0.000022637 -0.000094650 -0.000339641 10 1 -0.000131703 0.000201253 0.000352604 11 1 0.000137726 0.000145404 -0.000144029 12 1 0.000411497 -0.000012921 -0.000112602 13 1 0.000106735 -0.000129996 0.000104647 14 1 0.000155652 0.000054244 0.000172780 15 1 0.000170161 0.000048526 0.000160351 16 1 0.000034349 -0.000101457 0.000166641 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837685 RMS 0.000827710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002529591 RMS 0.000450170 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23136 0.00572 0.01369 0.01442 0.01929 Eigenvalues --- 0.02404 0.04081 0.04687 0.05247 0.06071 Eigenvalues --- 0.06204 0.06409 0.06591 0.06599 0.07146 Eigenvalues --- 0.07843 0.08196 0.08266 0.08267 0.08636 Eigenvalues --- 0.09767 0.09940 0.14860 0.14864 0.15983 Eigenvalues --- 0.16250 0.19246 0.30733 0.34396 0.34396 Eigenvalues --- 0.34398 0.34411 0.34416 0.34416 0.34422 Eigenvalues --- 0.34450 0.34562 0.37754 0.38419 0.39880 Eigenvalues --- 0.41119 0.501031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.58263 -0.57348 0.16962 0.16962 -0.16709 R1 D35 D17 D4 D42 1 -0.16709 0.13618 -0.13618 -0.13083 0.13083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05054 -0.16709 0.00118 -0.23136 2 R2 -0.58601 0.58263 0.00000 0.00572 3 R3 0.00436 0.00496 0.00000 0.01369 4 R4 0.00324 0.00460 0.00055 0.01442 5 R5 -0.05082 0.16962 0.00000 0.01929 6 R6 -0.00006 -0.02317 -0.00007 0.02404 7 R7 0.58330 -0.57348 0.00000 0.04081 8 R8 -0.00450 0.00645 0.00069 0.04687 9 R9 -0.00338 0.00335 0.00000 0.05247 10 R10 -0.05082 0.16962 0.00034 0.06071 11 R11 -0.00338 0.00335 0.00000 0.06204 12 R12 -0.00450 0.00645 0.00000 0.06409 13 R13 0.05054 -0.16709 0.00032 0.06591 14 R14 -0.00006 -0.02318 0.00000 0.06599 15 R15 0.00324 0.00460 -0.00008 0.07146 16 R16 0.00436 0.00496 0.00000 0.07843 17 A1 0.11114 -0.11029 0.00024 0.08196 18 A2 -0.04470 0.03556 0.00000 0.08266 19 A3 -0.01451 0.02618 -0.00017 0.08267 20 A4 0.04134 -0.00738 0.00000 0.08636 21 A5 -0.00263 -0.02148 0.00063 0.09767 22 A6 -0.02102 0.01258 -0.00013 0.09940 23 A7 -0.00018 0.04882 0.00000 0.14860 24 A8 -0.00713 -0.02974 0.00009 0.14864 25 A9 0.00705 -0.01442 0.00000 0.15983 26 A10 -0.10958 0.08598 -0.00120 0.16250 27 A11 0.04541 -0.03525 0.00000 0.19246 28 A12 0.01502 -0.02112 0.00126 0.30733 29 A13 -0.04154 0.03569 0.00000 0.34396 30 A14 0.00099 0.00653 0.00000 0.34396 31 A15 0.02137 -0.01324 0.00000 0.34398 32 A16 -0.10958 0.08598 -0.00012 0.34411 33 A17 0.00099 0.00653 0.00000 0.34416 34 A18 -0.04154 0.03569 0.00000 0.34416 35 A19 0.01502 -0.02112 -0.00027 0.34422 36 A20 0.04541 -0.03525 -0.00035 0.34450 37 A21 0.02137 -0.01324 0.00000 0.34562 38 A22 -0.00018 0.04882 0.00000 0.37754 39 A23 0.00705 -0.01442 -0.00068 0.38419 40 A24 -0.00713 -0.02974 0.00000 0.39880 41 A25 0.11114 -0.11029 -0.00129 0.41119 42 A26 -0.00263 -0.02148 -0.00309 0.50103 43 A27 0.04134 -0.00738 0.000001000.00000 44 A28 -0.01451 0.02618 0.000001000.00000 45 A29 -0.04470 0.03556 0.000001000.00000 46 A30 -0.02102 0.01258 0.000001000.00000 47 D1 0.05461 -0.05179 0.000001000.00000 48 D2 0.05383 -0.06112 0.000001000.00000 49 D3 0.16285 -0.12149 0.000001000.00000 50 D4 0.16207 -0.13083 0.000001000.00000 51 D5 -0.00374 0.03077 0.000001000.00000 52 D6 -0.00452 0.02144 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00419 -0.00093 0.000001000.00000 55 D9 0.01257 -0.00791 0.000001000.00000 56 D10 -0.01257 0.00791 0.000001000.00000 57 D11 -0.01676 0.00698 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00419 0.00093 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01676 -0.00698 0.000001000.00000 62 D16 0.05770 -0.04799 0.000001000.00000 63 D17 0.16492 -0.13618 0.000001000.00000 64 D18 -0.00123 0.00372 0.000001000.00000 65 D19 0.05542 -0.04195 0.000001000.00000 66 D20 0.16265 -0.13014 0.000001000.00000 67 D21 -0.00350 0.00976 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00407 -0.00435 0.000001000.00000 70 D24 0.01254 -0.01160 0.000001000.00000 71 D25 -0.01254 0.01160 0.000001000.00000 72 D26 -0.01662 0.00725 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00407 0.00435 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01662 -0.00725 0.000001000.00000 77 D31 -0.05770 0.04799 0.000001000.00000 78 D32 -0.05543 0.04195 0.000001000.00000 79 D33 0.00123 -0.00372 0.000001000.00000 80 D34 0.00350 -0.00976 0.000001000.00000 81 D35 -0.16492 0.13618 0.000001000.00000 82 D36 -0.16265 0.13014 0.000001000.00000 83 D37 -0.05461 0.05179 0.000001000.00000 84 D38 0.00374 -0.03077 0.000001000.00000 85 D39 -0.16285 0.12149 0.000001000.00000 86 D40 -0.05383 0.06112 0.000001000.00000 87 D41 0.00452 -0.02144 0.000001000.00000 88 D42 -0.16207 0.13083 0.000001000.00000 RFO step: Lambda0=6.017060172D-06 Lambda=-7.90709141D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00525373 RMS(Int)= 0.00001325 Iteration 2 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61384 -0.00164 0.00000 -0.00265 -0.00265 2.61119 R2 4.00287 0.00253 0.00000 0.00913 0.00913 4.01200 R3 2.03008 -0.00013 0.00000 -0.00054 -0.00054 2.02953 R4 2.03094 -0.00021 0.00000 -0.00082 -0.00082 2.03012 R5 2.61491 -0.00013 0.00000 0.00003 0.00003 2.61494 R6 2.03439 -0.00020 0.00000 0.00140 0.00140 2.03579 R7 3.98719 0.00154 0.00000 0.00859 0.00859 3.99578 R8 2.03010 -0.00008 0.00000 -0.00029 -0.00029 2.02980 R9 2.03123 -0.00024 0.00000 -0.00071 -0.00071 2.03052 R10 2.61491 -0.00013 0.00000 0.00003 0.00003 2.61494 R11 2.03123 -0.00024 0.00000 -0.00071 -0.00071 2.03052 R12 2.03010 -0.00008 0.00000 -0.00029 -0.00029 2.02980 R13 2.61384 -0.00164 0.00000 -0.00265 -0.00265 2.61119 R14 2.03439 -0.00020 0.00000 0.00140 0.00140 2.03579 R15 2.03094 -0.00021 0.00000 -0.00082 -0.00082 2.03012 R16 2.03008 -0.00013 0.00000 -0.00054 -0.00054 2.02953 A1 1.80736 0.00003 0.00000 0.00251 0.00251 1.80988 A2 2.08762 -0.00014 0.00000 -0.00083 -0.00084 2.08678 A3 2.07125 0.00010 0.00000 0.00004 0.00004 2.07129 A4 1.76185 0.00034 0.00000 0.00314 0.00313 1.76499 A5 1.60627 -0.00046 0.00000 -0.00401 -0.00401 1.60227 A6 1.99919 0.00008 0.00000 -0.00019 -0.00019 1.99900 A7 2.11493 0.00055 0.00000 -0.00182 -0.00182 2.11311 A8 2.05093 -0.00029 0.00000 0.00195 0.00195 2.05287 A9 2.05132 -0.00027 0.00000 0.00059 0.00059 2.05191 A10 1.81035 0.00009 0.00000 0.00237 0.00237 1.81272 A11 2.08669 -0.00013 0.00000 -0.00329 -0.00329 2.08340 A12 2.06886 0.00005 0.00000 0.00252 0.00251 2.07137 A13 1.76727 0.00018 0.00000 -0.00474 -0.00474 1.76253 A14 1.60702 -0.00024 0.00000 0.00456 0.00455 1.61158 A15 1.99757 0.00006 0.00000 -0.00017 -0.00016 1.99740 A16 1.81035 0.00009 0.00000 0.00237 0.00237 1.81272 A17 1.60703 -0.00024 0.00000 0.00456 0.00455 1.61158 A18 1.76727 0.00018 0.00000 -0.00474 -0.00474 1.76253 A19 2.06886 0.00005 0.00000 0.00252 0.00251 2.07137 A20 2.08669 -0.00013 0.00000 -0.00329 -0.00329 2.08340 A21 1.99757 0.00006 0.00000 -0.00017 -0.00016 1.99740 A22 2.11493 0.00055 0.00000 -0.00182 -0.00182 2.11311 A23 2.05132 -0.00027 0.00000 0.00059 0.00059 2.05191 A24 2.05093 -0.00029 0.00000 0.00195 0.00195 2.05287 A25 1.80736 0.00003 0.00000 0.00251 0.00251 1.80988 A26 1.60627 -0.00046 0.00000 -0.00401 -0.00401 1.60227 A27 1.76185 0.00034 0.00000 0.00314 0.00313 1.76499 A28 2.07125 0.00010 0.00000 0.00004 0.00004 2.07129 A29 2.08762 -0.00014 0.00000 -0.00083 -0.00084 2.08678 A30 1.99919 0.00008 0.00000 -0.00019 -0.00019 1.99900 D1 1.12505 -0.00044 0.00000 -0.00403 -0.00403 1.12102 D2 -1.62481 -0.00034 0.00000 -0.00623 -0.00623 -1.63104 D3 3.06594 -0.00006 0.00000 0.00124 0.00124 3.06718 D4 0.31608 0.00004 0.00000 -0.00095 -0.00096 0.31512 D5 -0.62006 0.00005 0.00000 -0.00078 -0.00078 -0.62084 D6 2.91326 0.00016 0.00000 -0.00298 -0.00298 2.91029 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09721 0.00003 0.00000 0.00070 0.00070 -2.09651 D9 2.17042 0.00001 0.00000 0.00142 0.00142 2.17184 D10 -2.17042 -0.00001 0.00000 -0.00142 -0.00142 -2.17184 D11 2.01556 0.00002 0.00000 -0.00071 -0.00072 2.01484 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09721 -0.00003 0.00000 -0.00070 -0.00070 2.09651 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01556 -0.00002 0.00000 0.00071 0.00072 -2.01484 D16 -1.12657 0.00042 0.00000 0.00410 0.00410 -1.12247 D17 -3.07587 0.00019 0.00000 0.00995 0.00995 -3.06592 D18 0.62040 0.00020 0.00000 0.01182 0.01182 0.63222 D19 1.62321 0.00031 0.00000 0.00659 0.00659 1.62980 D20 -0.32610 0.00008 0.00000 0.01244 0.01244 -0.31365 D21 -2.91301 0.00009 0.00000 0.01431 0.01431 -2.89870 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09549 0.00000 0.00000 0.00446 0.00447 2.09996 D24 -2.17291 0.00003 0.00000 0.00473 0.00473 -2.16819 D25 2.17291 -0.00003 0.00000 -0.00473 -0.00473 2.16818 D26 -2.01478 -0.00003 0.00000 -0.00027 -0.00026 -2.01504 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09549 0.00000 0.00000 -0.00446 -0.00447 -2.09996 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01478 0.00003 0.00000 0.00027 0.00026 2.01504 D31 1.12657 -0.00042 0.00000 -0.00410 -0.00410 1.12247 D32 -1.62321 -0.00031 0.00000 -0.00659 -0.00659 -1.62980 D33 -0.62040 -0.00020 0.00000 -0.01182 -0.01182 -0.63222 D34 2.91301 -0.00009 0.00000 -0.01431 -0.01431 2.89870 D35 3.07587 -0.00019 0.00000 -0.00995 -0.00995 3.06592 D36 0.32610 -0.00008 0.00000 -0.01244 -0.01244 0.31365 D37 -1.12505 0.00044 0.00000 0.00403 0.00403 -1.12102 D38 0.62006 -0.00005 0.00000 0.00078 0.00078 0.62084 D39 -3.06594 0.00006 0.00000 -0.00124 -0.00124 -3.06718 D40 1.62481 0.00034 0.00000 0.00623 0.00623 1.63104 D41 -2.91326 -0.00016 0.00000 0.00298 0.00298 -2.91029 D42 -0.31608 -0.00004 0.00000 0.00096 0.00096 -0.31512 Item Value Threshold Converged? Maximum Force 0.002530 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.019630 0.001800 NO RMS Displacement 0.005253 0.001200 NO Predicted change in Energy=-3.660969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291748 -2.165150 1.464024 2 6 0 -1.024186 -0.827793 1.685869 3 6 0 -1.087626 0.093726 0.655533 4 6 0 0.450873 -0.512872 -0.662063 5 6 0 0.996731 -1.624598 -0.044878 6 6 0 0.252999 -2.774211 0.141078 7 1 0 -1.168694 -2.870114 2.264852 8 1 0 -0.426948 -0.573875 2.545746 9 1 0 1.847333 -1.470575 0.598014 10 1 0 -0.457869 -3.056000 -0.613489 11 1 0 0.677641 -3.598084 0.683621 12 1 0 -2.051808 -2.427544 0.751586 13 1 0 -0.806602 1.113401 0.842707 14 1 0 -1.842427 -0.028016 -0.099464 15 1 0 -0.240178 -0.659749 -1.471656 16 1 0 1.029753 0.389365 -0.729978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381784 0.000000 3 C 2.407871 1.383768 0.000000 4 C 3.207335 2.790656 2.114475 0.000000 5 C 2.793943 2.777496 2.790655 1.383768 0.000000 6 C 2.123060 2.793943 3.207335 2.407871 1.381784 7 H 1.073984 2.127716 3.373548 4.092239 3.402239 8 H 2.109540 1.077291 2.110708 3.326309 3.137230 9 H 3.329600 3.137230 3.326309 2.110708 1.077291 10 H 2.409363 3.251564 3.453663 2.701051 2.118512 11 H 2.557504 3.402239 4.092239 3.373548 2.127716 12 H 1.074295 2.118512 2.701050 3.453662 3.251564 13 H 3.371988 2.127557 1.074126 2.547615 3.396536 14 H 2.704641 2.120513 1.074507 2.410566 3.257740 15 H 3.462694 3.257740 2.410566 1.074507 2.120513 16 H 4.090057 3.396536 2.547615 1.074126 2.127557 6 7 8 9 10 6 C 0.000000 7 H 2.557504 0.000000 8 H 3.329600 2.429362 0.000000 9 H 2.109540 3.719338 3.125714 0.000000 10 H 1.074295 2.970635 4.017794 3.048814 0.000000 11 H 1.073984 2.537556 3.719338 2.429362 1.807133 12 H 2.409363 1.807133 3.048814 4.017794 2.190668 13 H 4.090057 4.245232 2.427216 3.712166 4.430128 14 H 3.462695 3.757848 3.049373 4.022658 3.368963 15 H 2.704641 4.439521 4.022658 3.049373 2.554576 16 H 3.371988 4.942306 3.712167 2.427216 3.754615 11 12 13 14 15 11 H 0.000000 12 H 2.970635 0.000000 13 H 4.942305 3.754615 0.000000 14 H 4.439521 2.554576 1.806503 0.000000 15 H 3.757848 3.368962 2.970047 2.202090 0.000000 16 H 4.245232 4.430127 2.523840 2.970047 1.806503 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 -1.061530 1.203910 0.179039 2 6 0 -1.388748 0.000479 -0.415948 3 6 0 -1.057237 -1.203957 0.179239 4 6 0 1.057237 -1.203957 0.179239 5 6 0 1.388748 0.000479 -0.415948 6 6 0 1.061530 1.203910 0.179039 7 1 0 -1.268778 2.123303 -0.335942 8 1 0 -1.562857 -0.000034 -1.479076 9 1 0 1.562857 -0.000035 -1.479076 10 1 0 1.095334 1.275314 1.250425 11 1 0 1.268778 2.123303 -0.335943 12 1 0 -1.095334 1.275314 1.250425 13 1 0 -1.261920 -2.121922 -0.339599 14 1 0 -1.101045 -1.279256 1.250209 15 1 0 1.101045 -1.279256 1.250209 16 1 0 1.261920 -2.121922 -0.339598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5459075 3.7925569 2.3984493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2750207873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000249 0.000000 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602711409 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001842011 0.001050994 0.002675745 2 6 0.000333912 -0.001286591 -0.000884276 3 6 0.000102973 0.001409956 0.000598643 4 6 0.001125391 0.001006835 -0.000276979 5 6 -0.001358592 -0.000619275 0.000565227 6 6 0.002973429 -0.000847624 -0.001448278 7 1 0.000097051 -0.000135962 0.000057101 8 1 -0.000413922 -0.000225229 -0.000624392 9 1 -0.000635875 -0.000137724 -0.000434306 10 1 -0.000425740 0.000162752 0.000215555 11 1 -0.000010689 -0.000093485 0.000149368 12 1 0.000288442 -0.000118837 -0.000396083 13 1 -0.000252226 0.000191141 0.000047828 14 1 0.000331160 -0.000351372 -0.000314449 15 1 -0.000451307 -0.000042860 0.000355665 16 1 0.000138005 0.000037282 -0.000286369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002973429 RMS 0.000863488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001768358 RMS 0.000417709 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23273 0.00570 0.01099 0.01365 0.01927 Eigenvalues --- 0.03259 0.04093 0.04285 0.05251 0.06196 Eigenvalues --- 0.06261 0.06409 0.06560 0.06609 0.07266 Eigenvalues --- 0.07846 0.08140 0.08275 0.08280 0.08640 Eigenvalues --- 0.09847 0.10037 0.14867 0.14875 0.16015 Eigenvalues --- 0.16939 0.19247 0.30468 0.34396 0.34396 Eigenvalues --- 0.34398 0.34412 0.34416 0.34416 0.34424 Eigenvalues --- 0.34469 0.34562 0.37780 0.38645 0.39888 Eigenvalues --- 0.41110 0.493001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.59442 -0.56664 0.17303 0.17303 -0.16956 R1 D42 D4 D3 D39 1 -0.16956 0.13877 -0.13877 -0.12018 0.12017 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05058 -0.16956 0.00186 -0.23273 2 R2 -0.58545 0.59442 0.00000 0.00570 3 R3 0.00439 0.00466 -0.00027 0.01099 4 R4 0.00327 0.00355 0.00000 0.01365 5 R5 -0.05075 0.17303 0.00000 0.01927 6 R6 -0.00003 -0.02152 0.00036 0.03259 7 R7 0.58388 -0.56664 0.00000 0.04093 8 R8 -0.00447 0.00681 -0.00031 0.04285 9 R9 -0.00335 0.00316 0.00000 0.05251 10 R10 -0.05075 0.17303 0.00000 0.06196 11 R11 -0.00335 0.00317 0.00022 0.06261 12 R12 -0.00447 0.00681 0.00000 0.06409 13 R13 0.05058 -0.16956 0.00009 0.06560 14 R14 -0.00003 -0.02152 0.00000 0.06609 15 R15 0.00327 0.00355 0.00032 0.07266 16 R16 0.00439 0.00466 0.00000 0.07846 17 A1 0.11088 -0.10180 0.00019 0.08140 18 A2 -0.04511 0.03466 0.00000 0.08275 19 A3 -0.01443 0.02672 -0.00027 0.08280 20 A4 0.04133 0.00484 0.00000 0.08640 21 A5 -0.00230 -0.03958 0.00006 0.09847 22 A6 -0.02101 0.01121 -0.00029 0.10037 23 A7 -0.00005 0.05074 0.00000 0.14867 24 A8 -0.00713 -0.02575 -0.00005 0.14875 25 A9 0.00704 -0.01695 0.00000 0.16015 26 A10 -0.10999 0.09479 -0.00078 0.16939 27 A11 0.04516 -0.04724 0.00000 0.19247 28 A12 0.01549 -0.01306 0.00155 0.30468 29 A13 -0.04180 0.02174 0.00000 0.34396 30 A14 0.00158 0.02474 0.00000 0.34396 31 A15 0.02148 -0.01577 -0.00001 0.34398 32 A16 -0.10999 0.09479 0.00006 0.34412 33 A17 0.00158 0.02474 0.00000 0.34416 34 A18 -0.04180 0.02174 0.00000 0.34416 35 A19 0.01549 -0.01306 -0.00001 0.34424 36 A20 0.04516 -0.04724 0.00019 0.34469 37 A21 0.02148 -0.01577 0.00000 0.34562 38 A22 -0.00005 0.05074 0.00000 0.37780 39 A23 0.00704 -0.01695 0.00221 0.38645 40 A24 -0.00713 -0.02575 0.00000 0.39888 41 A25 0.11088 -0.10180 0.00030 0.41110 42 A26 -0.00230 -0.03958 -0.00180 0.49300 43 A27 0.04133 0.00484 0.000001000.00000 44 A28 -0.01443 0.02672 0.000001000.00000 45 A29 -0.04511 0.03466 0.000001000.00000 46 A30 -0.02101 0.01121 0.000001000.00000 47 D1 0.05529 -0.07120 0.000001000.00000 48 D2 0.05419 -0.08979 0.000001000.00000 49 D3 0.16322 -0.12018 0.000001000.00000 50 D4 0.16212 -0.13877 0.000001000.00000 51 D5 -0.00325 0.02755 0.000001000.00000 52 D6 -0.00435 0.00896 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00395 0.00207 0.000001000.00000 55 D9 0.01286 -0.00086 0.000001000.00000 56 D10 -0.01286 0.00086 0.000001000.00000 57 D11 -0.01681 0.00293 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00395 -0.00207 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01681 -0.00293 0.000001000.00000 62 D16 0.05712 -0.02875 0.000001000.00000 63 D17 0.16437 -0.09935 0.000001000.00000 64 D18 -0.00179 0.05326 0.000001000.00000 65 D19 0.05518 -0.01207 0.000001000.00000 66 D20 0.16243 -0.08267 0.000001000.00000 67 D21 -0.00373 0.06994 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00435 0.01214 0.000001000.00000 70 D24 0.01235 0.00471 0.000001000.00000 71 D25 -0.01235 -0.00471 0.000001000.00000 72 D26 -0.01670 0.00742 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00435 -0.01214 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01670 -0.00742 0.000001000.00000 77 D31 -0.05712 0.02875 0.000001000.00000 78 D32 -0.05518 0.01207 0.000001000.00000 79 D33 0.00179 -0.05326 0.000001000.00000 80 D34 0.00372 -0.06994 0.000001000.00000 81 D35 -0.16437 0.09935 0.000001000.00000 82 D36 -0.16243 0.08267 0.000001000.00000 83 D37 -0.05529 0.07120 0.000001000.00000 84 D38 0.00325 -0.02755 0.000001000.00000 85 D39 -0.16322 0.12017 0.000001000.00000 86 D40 -0.05419 0.08979 0.000001000.00000 87 D41 0.00435 -0.00896 0.000001000.00000 88 D42 -0.16212 0.13877 0.000001000.00000 RFO step: Lambda0=1.483204210D-05 Lambda=-4.80591556D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247498 RMS(Int)= 0.00000998 Iteration 2 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61119 -0.00044 0.00000 0.00139 0.00139 2.61258 R2 4.01200 0.00177 0.00000 -0.00161 -0.00162 4.01039 R3 2.02953 0.00014 0.00000 0.00030 0.00030 2.02983 R4 2.03012 0.00009 0.00000 0.00015 0.00015 2.03027 R5 2.61494 0.00060 0.00000 -0.00049 -0.00049 2.61445 R6 2.03579 -0.00078 0.00000 -0.00114 -0.00114 2.03464 R7 3.99578 0.00009 0.00000 0.00928 0.00929 4.00506 R8 2.02980 0.00012 0.00000 0.00024 0.00024 2.03005 R9 2.03052 0.00003 0.00000 -0.00004 -0.00004 2.03048 R10 2.61494 0.00060 0.00000 -0.00049 -0.00049 2.61445 R11 2.03052 0.00003 0.00000 -0.00004 -0.00004 2.03048 R12 2.02980 0.00012 0.00000 0.00024 0.00024 2.03005 R13 2.61119 -0.00044 0.00000 0.00139 0.00139 2.61258 R14 2.03579 -0.00078 0.00000 -0.00114 -0.00114 2.03464 R15 2.03012 0.00009 0.00000 0.00015 0.00015 2.03027 R16 2.02953 0.00014 0.00000 0.00030 0.00030 2.02983 A1 1.80988 -0.00044 0.00000 -0.00185 -0.00184 1.80803 A2 2.08678 0.00011 0.00000 0.00145 0.00145 2.08824 A3 2.07129 0.00013 0.00000 0.00016 0.00015 2.07145 A4 1.76499 0.00027 0.00000 0.00105 0.00105 1.76603 A5 1.60227 -0.00031 0.00000 -0.00276 -0.00277 1.59950 A6 1.99900 0.00001 0.00000 0.00019 0.00019 1.99919 A7 2.11311 0.00154 0.00000 0.00520 0.00519 2.11830 A8 2.05287 -0.00071 0.00000 -0.00053 -0.00055 2.05233 A9 2.05191 -0.00073 0.00000 -0.00148 -0.00150 2.05041 A10 1.81272 -0.00021 0.00000 -0.00382 -0.00381 1.80891 A11 2.08340 0.00009 0.00000 0.00165 0.00164 2.08504 A12 2.07137 0.00000 0.00000 0.00132 0.00131 2.07268 A13 1.76253 0.00031 0.00000 -0.00231 -0.00231 1.76022 A14 1.61158 -0.00033 0.00000 -0.00128 -0.00128 1.61030 A15 1.99740 0.00003 0.00000 0.00104 0.00103 1.99844 A16 1.81272 -0.00021 0.00000 -0.00382 -0.00381 1.80891 A17 1.61158 -0.00033 0.00000 -0.00128 -0.00128 1.61030 A18 1.76253 0.00031 0.00000 -0.00231 -0.00231 1.76022 A19 2.07137 0.00000 0.00000 0.00132 0.00131 2.07268 A20 2.08340 0.00009 0.00000 0.00165 0.00164 2.08504 A21 1.99740 0.00003 0.00000 0.00104 0.00103 1.99844 A22 2.11311 0.00154 0.00000 0.00520 0.00519 2.11830 A23 2.05191 -0.00073 0.00000 -0.00148 -0.00150 2.05041 A24 2.05287 -0.00071 0.00000 -0.00053 -0.00055 2.05233 A25 1.80988 -0.00044 0.00000 -0.00185 -0.00184 1.80803 A26 1.60227 -0.00031 0.00000 -0.00276 -0.00277 1.59950 A27 1.76499 0.00027 0.00000 0.00105 0.00105 1.76603 A28 2.07129 0.00013 0.00000 0.00016 0.00015 2.07145 A29 2.08678 0.00011 0.00000 0.00145 0.00145 2.08824 A30 1.99900 0.00001 0.00000 0.00019 0.00019 1.99919 D1 1.12102 -0.00025 0.00000 0.00349 0.00349 1.12451 D2 -1.63104 -0.00034 0.00000 -0.00524 -0.00524 -1.63628 D3 3.06718 -0.00016 0.00000 0.00419 0.00419 3.07138 D4 0.31512 -0.00025 0.00000 -0.00454 -0.00454 0.31058 D5 -0.62084 0.00034 0.00000 0.00782 0.00783 -0.61301 D6 2.91029 0.00025 0.00000 -0.00090 -0.00091 2.90938 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09651 0.00004 0.00000 0.00099 0.00099 -2.09552 D9 2.17184 0.00006 0.00000 0.00131 0.00131 2.17315 D10 -2.17184 -0.00006 0.00000 -0.00131 -0.00131 -2.17315 D11 2.01484 -0.00002 0.00000 -0.00032 -0.00032 2.01452 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09651 -0.00004 0.00000 -0.00099 -0.00099 2.09552 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01484 0.00002 0.00000 0.00032 0.00032 -2.01452 D16 -1.12247 0.00013 0.00000 -0.00248 -0.00248 -1.12495 D17 -3.06592 -0.00016 0.00000 0.00227 0.00227 -3.06365 D18 0.63222 -0.00039 0.00000 -0.00584 -0.00585 0.62637 D19 1.62980 0.00022 0.00000 0.00645 0.00644 1.63624 D20 -0.31365 -0.00006 0.00000 0.01120 0.01120 -0.30245 D21 -2.89870 -0.00030 0.00000 0.00308 0.00308 -2.89562 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09996 -0.00015 0.00000 0.00025 0.00025 2.10021 D24 -2.16819 -0.00015 0.00000 0.00071 0.00070 -2.16748 D25 2.16818 0.00015 0.00000 -0.00071 -0.00070 2.16748 D26 -2.01504 0.00001 0.00000 -0.00045 -0.00045 -2.01549 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09996 0.00015 0.00000 -0.00025 -0.00025 -2.10021 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01504 -0.00001 0.00000 0.00045 0.00045 2.01549 D31 1.12247 -0.00013 0.00000 0.00248 0.00248 1.12495 D32 -1.62980 -0.00022 0.00000 -0.00645 -0.00644 -1.63624 D33 -0.63222 0.00039 0.00000 0.00584 0.00585 -0.62637 D34 2.89870 0.00030 0.00000 -0.00308 -0.00308 2.89562 D35 3.06592 0.00016 0.00000 -0.00227 -0.00227 3.06365 D36 0.31365 0.00006 0.00000 -0.01120 -0.01120 0.30245 D37 -1.12102 0.00025 0.00000 -0.00349 -0.00349 -1.12451 D38 0.62084 -0.00034 0.00000 -0.00782 -0.00783 0.61301 D39 -3.06718 0.00016 0.00000 -0.00419 -0.00419 -3.07137 D40 1.63104 0.00034 0.00000 0.00524 0.00524 1.63628 D41 -2.91029 -0.00025 0.00000 0.00090 0.00091 -2.90938 D42 -0.31512 0.00025 0.00000 0.00454 0.00454 -0.31058 Item Value Threshold Converged? Maximum Force 0.001768 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.007327 0.001800 NO RMS Displacement 0.002476 0.001200 NO Predicted change in Energy=-1.664670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291299 -2.167259 1.464833 2 6 0 -1.023008 -0.828733 1.683295 3 6 0 -1.089349 0.096031 0.656404 4 6 0 0.452726 -0.511976 -0.664255 5 6 0 0.993935 -1.623970 -0.044049 6 6 0 0.252825 -2.776074 0.142420 7 1 0 -1.168709 -2.871480 2.266595 8 1 0 -0.429301 -0.573232 2.544390 9 1 0 1.846509 -1.470536 0.595348 10 1 0 -0.460353 -3.057930 -0.610052 11 1 0 0.678652 -3.599854 0.684485 12 1 0 -2.049350 -2.431421 0.750792 13 1 0 -0.805182 1.114942 0.843727 14 1 0 -1.842959 -0.024561 -0.099935 15 1 0 -0.239132 -0.656916 -1.473479 16 1 0 1.031238 0.390881 -0.729013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382519 0.000000 3 C 2.411809 1.383508 0.000000 4 C 3.211635 2.790898 2.119388 0.000000 5 C 2.791807 2.772036 2.790898 1.383508 0.000000 6 C 2.122205 2.791807 3.211635 2.411809 1.382519 7 H 1.074140 2.129386 3.377148 4.097094 3.401821 8 H 2.109361 1.076686 2.109044 3.328231 3.135230 9 H 3.329755 3.135231 3.328231 2.109044 1.076686 10 H 2.406016 3.247359 3.456445 2.705278 2.119328 11 H 2.557729 3.401820 4.097094 3.377148 2.129386 12 H 1.074373 2.119328 2.705278 3.456445 3.247359 13 H 3.375637 2.128425 1.074254 2.550138 3.395086 14 H 2.709978 2.121065 1.074486 2.413752 3.257177 15 H 3.467257 3.257177 2.413752 1.074486 2.121065 16 H 4.092825 3.395086 2.550138 1.074254 2.128425 6 7 8 9 10 6 C 0.000000 7 H 2.557729 0.000000 8 H 3.329755 2.430192 0.000000 9 H 2.109361 3.721189 3.127816 0.000000 10 H 1.074373 2.968438 4.015618 3.048675 0.000000 11 H 1.074140 2.538964 3.721188 2.430192 1.807440 12 H 2.406016 1.807440 3.048675 4.015618 2.183877 13 H 4.092825 4.248325 2.425587 3.711853 4.432295 14 H 3.467257 3.762980 3.048265 4.023237 3.372409 15 H 2.709978 4.444835 4.023237 3.048265 2.561115 16 H 3.375637 4.945344 3.711853 2.425587 3.759427 11 12 13 14 15 11 H 0.000000 12 H 2.968439 0.000000 13 H 4.945344 3.759427 0.000000 14 H 4.444835 2.561115 1.807193 0.000000 15 H 3.762980 3.372409 2.971421 2.204259 0.000000 16 H 4.248325 4.432295 2.523928 2.971420 1.807193 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 -1.061102 1.206026 0.178440 2 6 0 -1.386018 0.000333 -0.414933 3 6 0 -1.059694 -1.205782 0.179116 4 6 0 1.059694 -1.205782 0.179116 5 6 0 1.386018 0.000332 -0.414933 6 6 0 1.061102 1.206026 0.178440 7 1 0 -1.269482 2.125098 -0.336985 8 1 0 -1.563908 -0.000913 -1.476821 9 1 0 1.563908 -0.000914 -1.476821 10 1 0 1.091939 1.278335 1.249933 11 1 0 1.269482 2.125097 -0.336986 12 1 0 -1.091939 1.278335 1.249933 13 1 0 -1.261964 -2.123218 -0.341864 14 1 0 -1.102130 -1.282760 1.250000 15 1 0 1.102130 -1.282760 1.250000 16 1 0 1.261964 -2.123218 -0.341864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357403 3.7958985 2.3960663 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2077309661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602725432 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001270260 0.001409595 0.001594595 2 6 -0.000910927 -0.000505052 -0.000371231 3 6 -0.000104384 0.000394942 0.001033158 4 6 0.001107866 -0.000083029 -0.000005043 5 6 -0.000493886 -0.000669476 -0.000728379 6 6 0.002109130 0.000077174 -0.001299580 7 1 0.000100380 0.000144809 0.000044287 8 1 0.000100265 -0.000285786 -0.000355592 9 1 -0.000447659 -0.000069755 0.000113662 10 1 -0.000090337 0.000058874 0.000047583 11 1 0.000094709 0.000147042 0.000049141 12 1 0.000073035 -0.000005543 -0.000092330 13 1 -0.000391238 -0.000006235 0.000210093 14 1 0.000424458 -0.000366582 -0.000368410 15 1 -0.000512074 0.000002673 0.000433651 16 1 0.000210921 -0.000243654 -0.000305605 ------------------------------------------------------------------- Cartesian Forces: Max 0.002109130 RMS 0.000629577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001904448 RMS 0.000337982 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21693 0.00494 0.00571 0.01369 0.01919 Eigenvalues --- 0.02812 0.04069 0.04081 0.05245 0.06208 Eigenvalues --- 0.06248 0.06400 0.06592 0.06774 0.07174 Eigenvalues --- 0.07845 0.08034 0.08269 0.08333 0.08641 Eigenvalues --- 0.09843 0.10062 0.14921 0.14937 0.15971 Eigenvalues --- 0.18350 0.19254 0.29764 0.34396 0.34396 Eigenvalues --- 0.34398 0.34414 0.34416 0.34416 0.34431 Eigenvalues --- 0.34484 0.34562 0.37769 0.38108 0.39894 Eigenvalues --- 0.41307 0.492531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.61230 -0.54504 0.17288 0.17288 -0.16700 R1 D42 D4 A25 A1 1 -0.16700 0.15859 -0.15859 -0.11073 -0.11073 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05068 -0.16700 0.00107 -0.21693 2 R2 -0.58465 0.61230 -0.00038 0.00494 3 R3 0.00444 0.00425 0.00000 0.00571 4 R4 0.00332 0.00252 0.00000 0.01369 5 R5 -0.05065 0.17288 0.00000 0.01919 6 R6 0.00000 -0.01935 0.00044 0.02812 7 R7 0.58489 -0.54504 0.00000 0.04069 8 R8 -0.00443 0.00658 -0.00011 0.04081 9 R9 -0.00331 0.00184 0.00000 0.05245 10 R10 -0.05064 0.17288 0.00000 0.06208 11 R11 -0.00331 0.00184 0.00005 0.06248 12 R12 -0.00443 0.00658 0.00000 0.06400 13 R13 0.05068 -0.16700 0.00000 0.06592 14 R14 0.00001 -0.01935 -0.00039 0.06774 15 R15 0.00332 0.00252 0.00020 0.07174 16 R16 0.00444 0.00425 0.00000 0.07845 17 A1 0.11032 -0.11073 0.00030 0.08034 18 A2 -0.04498 0.04258 0.00000 0.08269 19 A3 -0.01412 0.02771 0.00018 0.08333 20 A4 0.04141 0.00610 0.00000 0.08641 21 A5 -0.00193 -0.05802 0.00000 0.09843 22 A6 -0.02083 0.01503 0.00006 0.10062 23 A7 0.00007 0.05453 0.00000 0.14921 24 A8 -0.00714 -0.01978 -0.00004 0.14937 25 A9 0.00709 -0.01487 0.00000 0.15971 26 A10 -0.11051 0.08559 0.00101 0.18350 27 A11 0.04464 -0.04501 0.00000 0.19254 28 A12 0.01503 -0.00066 0.00087 0.29764 29 A13 -0.04180 -0.00183 0.00000 0.34396 30 A14 0.00230 0.01883 0.00000 0.34396 31 A15 0.02119 -0.00852 0.00002 0.34398 32 A16 -0.11050 0.08559 -0.00002 0.34414 33 A17 0.00230 0.01883 0.00000 0.34416 34 A18 -0.04180 -0.00183 0.00000 0.34416 35 A19 0.01503 -0.00066 0.00008 0.34431 36 A20 0.04464 -0.04501 -0.00007 0.34484 37 A21 0.02119 -0.00852 0.00000 0.34562 38 A22 0.00007 0.05453 0.00000 0.37769 39 A23 0.00709 -0.01487 -0.00061 0.38108 40 A24 -0.00714 -0.01978 0.00000 0.39894 41 A25 0.11032 -0.11073 -0.00037 0.41307 42 A26 -0.00193 -0.05802 -0.00244 0.49253 43 A27 0.04141 0.00610 0.000001000.00000 44 A28 -0.01412 0.02771 0.000001000.00000 45 A29 -0.04498 0.04258 0.000001000.00000 46 A30 -0.02083 0.01503 0.000001000.00000 47 D1 0.05608 -0.05397 0.000001000.00000 48 D2 0.05451 -0.10852 0.000001000.00000 49 D3 0.16402 -0.10405 0.000001000.00000 50 D4 0.16245 -0.15859 0.000001000.00000 51 D5 -0.00257 0.07160 0.000001000.00000 52 D6 -0.00413 0.01706 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00380 0.00744 0.000001000.00000 55 D9 0.01284 0.00474 0.000001000.00000 56 D10 -0.01284 -0.00474 0.000001000.00000 57 D11 -0.01664 0.00270 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00380 -0.00744 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01664 -0.00270 0.000001000.00000 62 D16 0.05579 -0.04545 0.000001000.00000 63 D17 0.16370 -0.08148 0.000001000.00000 64 D18 -0.00279 0.02831 0.000001000.00000 65 D19 0.05439 0.00799 0.000001000.00000 66 D20 0.16230 -0.02805 0.000001000.00000 67 D21 -0.00419 0.08174 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00433 0.02112 0.000001000.00000 70 D24 0.01231 0.01647 0.000001000.00000 71 D25 -0.01231 -0.01647 0.000001000.00000 72 D26 -0.01665 0.00465 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00433 -0.02112 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01665 -0.00465 0.000001000.00000 77 D31 -0.05579 0.04545 0.000001000.00000 78 D32 -0.05439 -0.00799 0.000001000.00000 79 D33 0.00279 -0.02831 0.000001000.00000 80 D34 0.00418 -0.08175 0.000001000.00000 81 D35 -0.16370 0.08149 0.000001000.00000 82 D36 -0.16231 0.02805 0.000001000.00000 83 D37 -0.05607 0.05397 0.000001000.00000 84 D38 0.00257 -0.07160 0.000001000.00000 85 D39 -0.16402 0.10405 0.000001000.00000 86 D40 -0.05450 0.10852 0.000001000.00000 87 D41 0.00414 -0.01706 0.000001000.00000 88 D42 -0.16245 0.15859 0.000001000.00000 RFO step: Lambda0=5.320087258D-06 Lambda=-6.11903903D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00605390 RMS(Int)= 0.00004399 Iteration 2 RMS(Cart)= 0.00003623 RMS(Int)= 0.00002809 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61258 -0.00108 0.00000 -0.00221 -0.00221 2.61037 R2 4.01039 0.00190 0.00000 0.01671 0.01671 4.02710 R3 2.02983 -0.00005 0.00000 -0.00049 -0.00049 2.02934 R4 2.03027 0.00001 0.00000 0.00007 0.00007 2.03034 R5 2.61445 -0.00044 0.00000 -0.00456 -0.00456 2.60989 R6 2.03464 -0.00030 0.00000 0.00047 0.00047 2.03511 R7 4.00506 0.00081 0.00000 0.03299 0.03299 4.03805 R8 2.03005 -0.00007 0.00000 -0.00078 -0.00078 2.02927 R9 2.03048 0.00000 0.00000 -0.00016 -0.00016 2.03032 R10 2.61445 -0.00044 0.00000 -0.00456 -0.00456 2.60989 R11 2.03048 0.00000 0.00000 -0.00016 -0.00016 2.03032 R12 2.03005 -0.00007 0.00000 -0.00078 -0.00078 2.02927 R13 2.61258 -0.00108 0.00000 -0.00221 -0.00221 2.61037 R14 2.03464 -0.00030 0.00000 0.00047 0.00047 2.03511 R15 2.03027 0.00001 0.00000 0.00007 0.00007 2.03034 R16 2.02983 -0.00005 0.00000 -0.00049 -0.00049 2.02934 A1 1.80803 -0.00002 0.00000 -0.00079 -0.00078 1.80725 A2 2.08824 -0.00010 0.00000 -0.00014 -0.00015 2.08809 A3 2.07145 0.00006 0.00000 0.00057 0.00056 2.07201 A4 1.76603 0.00019 0.00000 0.00118 0.00117 1.76720 A5 1.59950 -0.00022 0.00000 -0.00438 -0.00438 1.59512 A6 1.99919 0.00008 0.00000 0.00164 0.00164 2.00083 A7 2.11830 0.00034 0.00000 -0.00045 -0.00050 2.11780 A8 2.05233 -0.00025 0.00000 0.00313 0.00307 2.05540 A9 2.05041 -0.00013 0.00000 0.00386 0.00380 2.05421 A10 1.80891 0.00014 0.00000 -0.00378 -0.00377 1.80514 A11 2.08504 -0.00010 0.00000 0.00056 0.00049 2.08553 A12 2.07268 0.00004 0.00000 0.00580 0.00572 2.07841 A13 1.76022 0.00031 0.00000 -0.00707 -0.00707 1.75314 A14 1.61030 -0.00052 0.00000 -0.01067 -0.01065 1.59965 A15 1.99844 0.00009 0.00000 0.00505 0.00494 2.00338 A16 1.80891 0.00014 0.00000 -0.00378 -0.00377 1.80514 A17 1.61030 -0.00052 0.00000 -0.01067 -0.01065 1.59965 A18 1.76022 0.00031 0.00000 -0.00707 -0.00707 1.75314 A19 2.07268 0.00004 0.00000 0.00580 0.00572 2.07841 A20 2.08504 -0.00010 0.00000 0.00056 0.00049 2.08553 A21 1.99844 0.00009 0.00000 0.00505 0.00494 2.00338 A22 2.11830 0.00034 0.00000 -0.00045 -0.00050 2.11780 A23 2.05041 -0.00013 0.00000 0.00386 0.00380 2.05421 A24 2.05233 -0.00025 0.00000 0.00313 0.00307 2.05540 A25 1.80803 -0.00002 0.00000 -0.00079 -0.00078 1.80725 A26 1.59950 -0.00022 0.00000 -0.00438 -0.00438 1.59512 A27 1.76603 0.00019 0.00000 0.00118 0.00117 1.76720 A28 2.07145 0.00006 0.00000 0.00057 0.00056 2.07201 A29 2.08824 -0.00010 0.00000 -0.00014 -0.00015 2.08809 A30 1.99919 0.00008 0.00000 0.00164 0.00164 2.00083 D1 1.12451 -0.00035 0.00000 0.00579 0.00579 1.13030 D2 -1.63628 -0.00019 0.00000 -0.01428 -0.01428 -1.65056 D3 3.07138 -0.00018 0.00000 0.00662 0.00663 3.07800 D4 0.31058 -0.00002 0.00000 -0.01344 -0.01344 0.29714 D5 -0.61301 -0.00009 0.00000 0.01127 0.01128 -0.60174 D6 2.90938 0.00007 0.00000 -0.00879 -0.00879 2.90059 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09552 0.00001 0.00000 0.00084 0.00084 -2.09468 D9 2.17315 -0.00004 0.00000 0.00002 0.00002 2.17317 D10 -2.17315 0.00004 0.00000 -0.00002 -0.00002 -2.17317 D11 2.01452 0.00005 0.00000 0.00082 0.00081 2.01533 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09552 -0.00001 0.00000 -0.00084 -0.00084 2.09468 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01452 -0.00005 0.00000 -0.00082 -0.00081 -2.01533 D16 -1.12495 0.00027 0.00000 -0.00428 -0.00427 -1.12922 D17 -3.06365 -0.00016 0.00000 0.00689 0.00690 -3.05674 D18 0.62637 -0.00025 0.00000 -0.01726 -0.01729 0.60908 D19 1.63624 0.00009 0.00000 0.01562 0.01563 1.65187 D20 -0.30245 -0.00035 0.00000 0.02679 0.02681 -0.27565 D21 -2.89562 -0.00044 0.00000 0.00264 0.00261 -2.89301 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10021 -0.00009 0.00000 0.00211 0.00211 2.10232 D24 -2.16748 -0.00007 0.00000 0.00387 0.00388 -2.16360 D25 2.16748 0.00007 0.00000 -0.00387 -0.00388 2.16360 D26 -2.01549 -0.00002 0.00000 -0.00176 -0.00177 -2.01727 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10021 0.00009 0.00000 -0.00211 -0.00211 -2.10232 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01549 0.00002 0.00000 0.00176 0.00177 2.01727 D31 1.12495 -0.00027 0.00000 0.00427 0.00427 1.12922 D32 -1.63624 -0.00009 0.00000 -0.01562 -0.01563 -1.65187 D33 -0.62637 0.00025 0.00000 0.01725 0.01729 -0.60909 D34 2.89562 0.00044 0.00000 -0.00264 -0.00262 2.89301 D35 3.06365 0.00016 0.00000 -0.00689 -0.00691 3.05674 D36 0.30245 0.00035 0.00000 -0.02679 -0.02681 0.27565 D37 -1.12451 0.00035 0.00000 -0.00579 -0.00579 -1.13029 D38 0.61301 0.00009 0.00000 -0.01127 -0.01127 0.60174 D39 -3.07137 0.00018 0.00000 -0.00662 -0.00663 -3.07800 D40 1.63628 0.00019 0.00000 0.01428 0.01428 1.65056 D41 -2.90938 -0.00007 0.00000 0.00879 0.00879 -2.90059 D42 -0.31058 0.00002 0.00000 0.01344 0.01344 -0.29714 Item Value Threshold Converged? Maximum Force 0.001904 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.023957 0.001800 NO RMS Displacement 0.006061 0.001200 NO Predicted change in Energy=-2.810999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293961 -2.164581 1.467588 2 6 0 -1.024491 -0.827487 1.685957 3 6 0 -1.096494 0.096389 0.661904 4 6 0 0.458284 -0.516626 -0.669633 5 6 0 0.996957 -1.624501 -0.045244 6 6 0 0.256598 -2.775934 0.139664 7 1 0 -1.172852 -2.868583 2.269421 8 1 0 -0.441979 -0.568332 2.553889 9 1 0 1.857915 -1.475131 0.584222 10 1 0 -0.460054 -3.054946 -0.610617 11 1 0 0.682667 -3.600174 0.680324 12 1 0 -2.048635 -2.428602 0.749870 13 1 0 -0.805387 1.113482 0.846062 14 1 0 -1.841985 -0.027502 -0.101790 15 1 0 -0.242098 -0.658302 -1.471959 16 1 0 1.032758 0.388741 -0.728155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381348 0.000000 3 C 2.408342 1.381092 0.000000 4 C 3.217737 2.800724 2.136846 0.000000 5 C 2.797974 2.778226 2.800724 1.381092 0.000000 6 C 2.131049 2.797974 3.217737 2.408342 1.381348 7 H 1.073881 2.128031 3.373574 4.102479 3.407856 8 H 2.110435 1.076934 2.109467 3.347273 3.153018 9 H 3.345147 3.153019 3.347275 2.109467 1.076934 10 H 2.409791 3.248757 3.457641 2.699981 2.118656 11 H 2.566666 3.407856 4.102479 3.373574 2.128031 12 H 1.074411 2.118656 2.699980 3.457641 3.248757 13 H 3.372047 2.126215 1.073842 2.559579 3.396972 14 H 2.707469 2.122336 1.074400 2.419282 3.257790 15 H 3.466444 3.257790 2.419282 1.074400 2.122336 16 H 4.093210 3.396972 2.559580 1.073842 2.126215 6 7 8 9 10 6 C 0.000000 7 H 2.566666 0.000000 8 H 3.345146 2.430278 0.000000 9 H 2.110435 3.737265 3.160916 0.000000 10 H 1.074411 2.972781 4.024634 3.049006 0.000000 11 H 1.073881 2.550177 3.737264 2.430278 1.808207 12 H 2.409791 1.808207 3.049006 4.024635 2.183306 13 H 4.093210 4.244741 2.424302 3.723260 4.429105 14 H 3.466443 3.760601 3.050434 4.031812 3.366610 15 H 2.707469 4.444048 4.031811 3.050434 2.556036 16 H 3.372047 4.945739 3.723258 2.424302 3.755168 11 12 13 14 15 11 H 0.000000 12 H 2.972782 0.000000 13 H 4.945739 3.755167 0.000000 14 H 4.444048 2.556035 1.809642 0.000000 15 H 3.760602 3.366610 2.971487 2.198843 0.000000 16 H 4.244741 4.429105 2.526299 2.971488 1.809642 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 -1.065525 1.204455 0.178498 2 6 0 -1.389113 0.000232 -0.415859 3 6 0 -1.068423 -1.203885 0.179688 4 6 0 1.068423 -1.203885 0.179688 5 6 0 1.389113 0.000232 -0.415859 6 6 0 1.065524 1.204455 0.178498 7 1 0 -1.275089 2.123690 -0.335613 8 1 0 -1.580457 -0.000763 -1.475658 9 1 0 1.580459 -0.000762 -1.475657 10 1 0 1.091653 1.274654 1.250295 11 1 0 1.275088 2.123690 -0.335613 12 1 0 -1.091654 1.274654 1.250295 13 1 0 -1.263149 -2.121026 -0.343829 14 1 0 -1.099422 -1.281369 1.250841 15 1 0 1.099422 -1.281369 1.250841 16 1 0 1.263150 -2.121026 -0.343829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5452756 3.7668165 2.3876159 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0191013396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 0.000000 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602727044 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066067 -0.001120564 0.000415377 2 6 -0.001581076 0.001087393 -0.000138602 3 6 0.000702528 0.000912140 0.001123140 4 6 0.001357905 0.000653724 0.000561827 5 6 0.000421292 0.000297899 -0.001853436 6 6 -0.000087251 -0.001112211 0.000433493 7 1 -0.000022599 -0.000112958 0.000072164 8 1 0.000528220 -0.000457983 -0.000979991 9 1 -0.001110931 0.000188304 0.000423828 10 1 0.000134347 -0.000051636 0.000043984 11 1 0.000019612 -0.000129606 0.000036004 12 1 0.000010418 -0.000002783 0.000150125 13 1 -0.000876951 0.000372843 0.000109444 14 1 0.000433792 -0.000334373 -0.000005070 15 1 -0.000169718 -0.000096432 0.000511787 16 1 0.000306479 -0.000093758 -0.000904075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001853436 RMS 0.000659272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001321557 RMS 0.000396988 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21023 0.00569 0.01170 0.01374 0.01868 Eigenvalues --- 0.01904 0.04047 0.04313 0.05223 0.06199 Eigenvalues --- 0.06232 0.06382 0.06559 0.06605 0.07158 Eigenvalues --- 0.07843 0.08007 0.08279 0.08326 0.08654 Eigenvalues --- 0.09824 0.10072 0.15012 0.15034 0.15929 Eigenvalues --- 0.18449 0.19217 0.29807 0.34396 0.34396 Eigenvalues --- 0.34398 0.34414 0.34416 0.34416 0.34452 Eigenvalues --- 0.34487 0.34562 0.37799 0.38132 0.39893 Eigenvalues --- 0.41592 0.492131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.60762 -0.56376 0.17464 0.17464 -0.16414 R1 D42 D4 A25 A1 1 -0.16414 0.14583 -0.14582 -0.11693 -0.11693 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05091 -0.16414 -0.00067 -0.21023 2 R2 -0.58297 0.60762 0.00000 0.00569 3 R3 0.00452 0.00409 -0.00036 0.01170 4 R4 0.00340 0.00228 0.00000 0.01374 5 R5 -0.05052 0.17464 -0.00046 0.01868 6 R6 0.00007 -0.01763 0.00000 0.01904 7 R7 0.58621 -0.56376 0.00000 0.04047 8 R8 -0.00434 0.00639 -0.00048 0.04313 9 R9 -0.00322 0.00142 0.00000 0.05223 10 R10 -0.05051 0.17464 -0.00003 0.06199 11 R11 -0.00322 0.00142 0.00000 0.06232 12 R12 -0.00434 0.00639 0.00000 0.06382 13 R13 0.05091 -0.16414 0.00000 0.06559 14 R14 0.00007 -0.01763 0.00010 0.06605 15 R15 0.00340 0.00228 -0.00019 0.07158 16 R16 0.00452 0.00409 0.00000 0.07843 17 A1 0.10951 -0.11693 0.00022 0.08007 18 A2 -0.04486 0.04573 0.00000 0.08279 19 A3 -0.01379 0.02721 -0.00017 0.08326 20 A4 0.04137 -0.00195 0.00000 0.08654 21 A5 -0.00099 -0.05381 -0.00006 0.09824 22 A6 -0.02063 0.01706 0.00015 0.10072 23 A7 0.00027 0.04722 0.00000 0.15012 24 A8 -0.00732 -0.01987 0.00005 0.15034 25 A9 0.00733 -0.01297 0.00000 0.15929 26 A10 -0.11149 0.08271 -0.00057 0.18449 27 A11 0.04334 -0.03926 0.00000 0.19217 28 A12 0.01358 -0.00072 0.00180 0.29807 29 A13 -0.04151 -0.00433 0.00000 0.34396 30 A14 0.00346 0.01230 0.00000 0.34396 31 A15 0.02022 -0.00609 0.00001 0.34398 32 A16 -0.11149 0.08271 0.00000 0.34414 33 A17 0.00346 0.01230 0.00000 0.34416 34 A18 -0.04150 -0.00433 0.00000 0.34416 35 A19 0.01358 -0.00072 -0.00044 0.34452 36 A20 0.04334 -0.03926 -0.00016 0.34487 37 A21 0.02022 -0.00609 0.00000 0.34562 38 A22 0.00027 0.04722 0.00000 0.37799 39 A23 0.00733 -0.01297 -0.00154 0.38132 40 A24 -0.00732 -0.01987 0.00000 0.39893 41 A25 0.10951 -0.11693 0.00241 0.41592 42 A26 -0.00099 -0.05380 -0.00087 0.49213 43 A27 0.04137 -0.00195 0.000001000.00000 44 A28 -0.01379 0.02721 0.000001000.00000 45 A29 -0.04486 0.04573 0.000001000.00000 46 A30 -0.02063 0.01706 0.000001000.00000 47 D1 0.05806 -0.04124 0.000001000.00000 48 D2 0.05572 -0.08284 0.000001000.00000 49 D3 0.16543 -0.10423 0.000001000.00000 50 D4 0.16308 -0.14582 0.000001000.00000 51 D5 -0.00125 0.08310 0.000001000.00000 52 D6 -0.00359 0.04150 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00366 0.00693 0.000001000.00000 55 D9 0.01272 0.00214 0.000001000.00000 56 D10 -0.01272 -0.00214 0.000001000.00000 57 D11 -0.01638 0.00479 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00366 -0.00694 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01638 -0.00480 0.000001000.00000 62 D16 0.05423 -0.06025 0.000001000.00000 63 D17 0.16271 -0.09389 0.000001000.00000 64 D18 -0.00448 0.00418 0.000001000.00000 65 D19 0.05367 -0.02006 0.000001000.00000 66 D20 0.16215 -0.05370 0.000001000.00000 67 D21 -0.00504 0.04437 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00421 0.01724 0.000001000.00000 70 D24 0.01227 0.01317 0.000001000.00000 71 D25 -0.01227 -0.01317 0.000001000.00000 72 D26 -0.01647 0.00407 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00421 -0.01724 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01647 -0.00407 0.000001000.00000 77 D31 -0.05423 0.06025 0.000001000.00000 78 D32 -0.05367 0.02006 0.000001000.00000 79 D33 0.00448 -0.00418 0.000001000.00000 80 D34 0.00504 -0.04437 0.000001000.00000 81 D35 -0.16271 0.09389 0.000001000.00000 82 D36 -0.16215 0.05370 0.000001000.00000 83 D37 -0.05806 0.04124 0.000001000.00000 84 D38 0.00125 -0.08310 0.000001000.00000 85 D39 -0.16543 0.10423 0.000001000.00000 86 D40 -0.05571 0.08284 0.000001000.00000 87 D41 0.00360 -0.04150 0.000001000.00000 88 D42 -0.16308 0.14583 0.000001000.00000 RFO step: Lambda0=2.140417283D-06 Lambda=-6.44040941D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00432197 RMS(Int)= 0.00001772 Iteration 2 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61037 0.00115 0.00000 0.00156 0.00156 2.61193 R2 4.02710 0.00017 0.00000 -0.00051 -0.00051 4.02659 R3 2.02934 0.00013 0.00000 0.00022 0.00022 2.02956 R4 2.03034 -0.00011 0.00000 -0.00014 -0.00014 2.03021 R5 2.60989 -0.00005 0.00000 0.00130 0.00130 2.61118 R6 2.03511 -0.00061 0.00000 -0.00055 -0.00055 2.03456 R7 4.03805 0.00103 0.00000 -0.00628 -0.00628 4.03178 R8 2.02927 0.00013 0.00000 0.00025 0.00025 2.02952 R9 2.03032 -0.00026 0.00000 -0.00039 -0.00039 2.02993 R10 2.60989 -0.00005 0.00000 0.00130 0.00130 2.61118 R11 2.03032 -0.00026 0.00000 -0.00039 -0.00039 2.02993 R12 2.02927 0.00013 0.00000 0.00025 0.00025 2.02952 R13 2.61037 0.00115 0.00000 0.00156 0.00156 2.61193 R14 2.03511 -0.00061 0.00000 -0.00055 -0.00055 2.03456 R15 2.03034 -0.00011 0.00000 -0.00014 -0.00014 2.03021 R16 2.02934 0.00013 0.00000 0.00022 0.00022 2.02956 A1 1.80725 -0.00021 0.00000 -0.00180 -0.00180 1.80545 A2 2.08809 0.00005 0.00000 0.00091 0.00091 2.08900 A3 2.07201 0.00001 0.00000 0.00010 0.00011 2.07211 A4 1.76720 0.00011 0.00000 -0.00278 -0.00278 1.76442 A5 1.59512 0.00009 0.00000 0.00254 0.00254 1.59766 A6 2.00083 -0.00005 0.00000 0.00012 0.00012 2.00095 A7 2.11780 0.00132 0.00000 0.00114 0.00113 2.11893 A8 2.05540 -0.00066 0.00000 -0.00220 -0.00221 2.05318 A9 2.05421 -0.00072 0.00000 -0.00172 -0.00173 2.05248 A10 1.80514 -0.00026 0.00000 -0.00064 -0.00064 1.80450 A11 2.08553 0.00016 0.00000 0.00180 0.00180 2.08733 A12 2.07841 -0.00017 0.00000 -0.00226 -0.00226 2.07614 A13 1.75314 0.00057 0.00000 0.00297 0.00296 1.75611 A14 1.59965 -0.00017 0.00000 0.00026 0.00025 1.59991 A15 2.00338 -0.00007 0.00000 -0.00095 -0.00096 2.00242 A16 1.80514 -0.00026 0.00000 -0.00064 -0.00064 1.80450 A17 1.59965 -0.00017 0.00000 0.00026 0.00025 1.59991 A18 1.75314 0.00057 0.00000 0.00297 0.00296 1.75611 A19 2.07841 -0.00017 0.00000 -0.00226 -0.00226 2.07615 A20 2.08553 0.00016 0.00000 0.00180 0.00180 2.08733 A21 2.00338 -0.00007 0.00000 -0.00095 -0.00096 2.00242 A22 2.11780 0.00132 0.00000 0.00114 0.00113 2.11893 A23 2.05421 -0.00072 0.00000 -0.00172 -0.00173 2.05248 A24 2.05540 -0.00066 0.00000 -0.00220 -0.00221 2.05318 A25 1.80725 -0.00021 0.00000 -0.00180 -0.00180 1.80545 A26 1.59512 0.00009 0.00000 0.00254 0.00254 1.59765 A27 1.76720 0.00011 0.00000 -0.00278 -0.00278 1.76442 A28 2.07201 0.00001 0.00000 0.00010 0.00011 2.07211 A29 2.08809 0.00005 0.00000 0.00091 0.00091 2.08900 A30 2.00083 -0.00005 0.00000 0.00012 0.00012 2.00095 D1 1.13030 -0.00023 0.00000 0.00162 0.00162 1.13191 D2 -1.65056 0.00012 0.00000 0.01065 0.01065 -1.63991 D3 3.07800 -0.00022 0.00000 -0.00269 -0.00269 3.07531 D4 0.29714 0.00014 0.00000 0.00635 0.00634 0.30349 D5 -0.60174 -0.00022 0.00000 -0.00036 -0.00036 -0.60210 D6 2.90059 0.00014 0.00000 0.00867 0.00867 2.90926 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09468 -0.00001 0.00000 -0.00055 -0.00055 -2.09523 D9 2.17317 0.00002 0.00000 -0.00092 -0.00091 2.17225 D10 -2.17317 -0.00002 0.00000 0.00092 0.00091 -2.17225 D11 2.01533 -0.00002 0.00000 0.00037 0.00037 2.01570 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09468 0.00001 0.00000 0.00055 0.00055 2.09523 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01533 0.00002 0.00000 -0.00037 -0.00037 -2.01570 D16 -1.12922 0.00026 0.00000 -0.00221 -0.00221 -1.13143 D17 -3.05674 -0.00035 0.00000 -0.00628 -0.00628 -3.06302 D18 0.60908 -0.00016 0.00000 -0.00305 -0.00305 0.60603 D19 1.65187 -0.00009 0.00000 -0.01133 -0.01133 1.64054 D20 -0.27565 -0.00069 0.00000 -0.01541 -0.01541 -0.29105 D21 -2.89301 -0.00050 0.00000 -0.01218 -0.01217 -2.90518 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10232 -0.00027 0.00000 -0.00239 -0.00239 2.09993 D24 -2.16360 -0.00031 0.00000 -0.00296 -0.00296 -2.16656 D25 2.16360 0.00031 0.00000 0.00296 0.00296 2.16656 D26 -2.01727 0.00004 0.00000 0.00056 0.00056 -2.01670 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10232 0.00027 0.00000 0.00239 0.00239 -2.09993 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01727 -0.00004 0.00000 -0.00056 -0.00056 2.01670 D31 1.12922 -0.00026 0.00000 0.00221 0.00221 1.13143 D32 -1.65187 0.00009 0.00000 0.01133 0.01133 -1.64054 D33 -0.60909 0.00016 0.00000 0.00305 0.00305 -0.60603 D34 2.89301 0.00050 0.00000 0.01218 0.01218 2.90518 D35 3.05674 0.00035 0.00000 0.00628 0.00628 3.06302 D36 0.27565 0.00069 0.00000 0.01541 0.01541 0.29105 D37 -1.13029 0.00023 0.00000 -0.00162 -0.00162 -1.13191 D38 0.60174 0.00022 0.00000 0.00036 0.00036 0.60210 D39 -3.07800 0.00022 0.00000 0.00269 0.00269 -3.07531 D40 1.65056 -0.00012 0.00000 -0.01065 -0.01065 1.63991 D41 -2.90059 -0.00014 0.00000 -0.00867 -0.00867 -2.90926 D42 -0.29714 -0.00014 0.00000 -0.00635 -0.00634 -0.30349 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.021006 0.001800 NO RMS Displacement 0.004323 0.001200 NO Predicted change in Energy=-3.118876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294573 -2.165481 1.467073 2 6 0 -1.022553 -0.827918 1.684630 3 6 0 -1.094709 0.097322 0.660894 4 6 0 0.457653 -0.514740 -0.668573 5 6 0 0.995460 -1.623578 -0.043629 6 6 0 0.255790 -2.776756 0.139316 7 1 0 -1.170910 -2.870569 2.267717 8 1 0 -0.430863 -0.572422 2.547061 9 1 0 1.849362 -1.471466 0.594238 10 1 0 -0.458783 -3.056530 -0.612559 11 1 0 0.680179 -3.600413 0.682414 12 1 0 -2.051132 -2.428700 0.751155 13 1 0 -0.807430 1.115637 0.845082 14 1 0 -1.840498 -0.028256 -0.101943 15 1 0 -0.242640 -0.658257 -1.470375 16 1 0 1.032889 0.390039 -0.730997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382172 0.000000 3 C 2.410425 1.381779 0.000000 4 C 3.218108 2.797616 2.133525 0.000000 5 C 2.796449 2.773505 2.797616 1.381779 0.000000 6 C 2.130780 2.796449 3.218108 2.410425 1.382172 7 H 1.073999 2.129418 3.375806 4.101700 3.404477 8 H 2.109551 1.076644 2.108761 3.336628 3.138630 9 H 3.335839 3.138631 3.336629 2.108761 1.076644 10 H 2.411925 3.249865 3.460183 2.702533 2.119400 11 H 2.564053 3.404477 4.101700 3.375806 2.129418 12 H 1.074339 2.119399 2.702533 3.460183 3.249865 13 H 3.374895 2.128034 1.073974 2.559241 3.397575 14 H 2.706950 2.121400 1.074194 2.416450 3.254398 15 H 3.465096 3.254398 2.416450 1.074194 2.121400 16 H 4.096251 3.397575 2.559241 1.073974 2.128034 6 7 8 9 10 6 C 0.000000 7 H 2.564053 0.000000 8 H 3.335839 2.430469 0.000000 9 H 2.109551 3.725595 3.133883 0.000000 10 H 1.074339 2.972826 4.019299 3.048986 0.000000 11 H 1.073999 2.544089 3.725594 2.430469 1.808314 12 H 2.411925 1.808314 3.048986 4.019300 2.188484 13 H 4.096251 4.248041 2.426537 3.716796 4.433199 14 H 3.465095 3.760636 3.049657 4.022759 3.367538 15 H 2.706950 4.441773 4.022759 3.049657 2.556224 16 H 3.374896 4.947785 3.716795 2.426537 3.757386 11 12 13 14 15 11 H 0.000000 12 H 2.972827 0.000000 13 H 4.947785 3.757386 0.000000 14 H 4.441772 2.556223 1.809027 0.000000 15 H 3.760636 3.367538 2.971031 2.196055 0.000000 16 H 4.248040 4.433199 2.529286 2.971032 1.809027 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 -1.065390 1.205452 0.178839 2 6 0 -1.386752 0.000001 -0.416152 3 6 0 -1.066763 -1.204973 0.179630 4 6 0 1.066763 -1.204973 0.179630 5 6 0 1.386752 0.000001 -0.416152 6 6 0 1.065390 1.205452 0.178839 7 1 0 -1.272045 2.124832 -0.336434 8 1 0 -1.566941 -0.000711 -1.477610 9 1 0 1.566942 -0.000710 -1.477610 10 1 0 1.094242 1.276209 1.250457 11 1 0 1.272044 2.124832 -0.336434 12 1 0 -1.094242 1.276208 1.250457 13 1 0 -1.264643 -2.123199 -0.341064 14 1 0 -1.098028 -1.280012 1.250744 15 1 0 1.098028 -1.280013 1.250744 16 1 0 1.264643 -2.123199 -0.341064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5384407 3.7758289 2.3897369 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0468158039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000120 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602767252 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067600 0.000031885 0.000455838 2 6 -0.001459352 0.000374213 -0.000364089 3 6 0.000441997 0.000321870 0.001219227 4 6 0.001213946 0.000017500 0.000558098 5 6 -0.000088074 -0.000166449 -0.001538457 6 6 0.000422684 -0.000108120 0.000151721 7 1 -0.000045461 0.000096881 0.000078765 8 1 0.000191016 -0.000231918 -0.000482762 9 1 -0.000545834 0.000058607 0.000148301 10 1 0.000063315 -0.000065056 -0.000003544 11 1 0.000114541 0.000033792 -0.000058270 12 1 -0.000034101 -0.000026654 0.000079888 13 1 -0.000573148 0.000130963 0.000181910 14 1 0.000117127 -0.000186911 -0.000060285 15 1 -0.000139594 -0.000085699 0.000159577 16 1 0.000253339 -0.000194904 -0.000525916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538457 RMS 0.000464643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001183357 RMS 0.000264103 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20998 0.00570 0.01121 0.01376 0.01832 Eigenvalues --- 0.01911 0.04046 0.04143 0.05224 0.06225 Eigenvalues --- 0.06235 0.06380 0.06557 0.06627 0.07159 Eigenvalues --- 0.07845 0.07976 0.08272 0.08313 0.08647 Eigenvalues --- 0.09827 0.10102 0.14972 0.14992 0.15913 Eigenvalues --- 0.18651 0.19221 0.29470 0.34396 0.34396 Eigenvalues --- 0.34397 0.34413 0.34416 0.34416 0.34468 Eigenvalues --- 0.34491 0.34562 0.37786 0.38135 0.39894 Eigenvalues --- 0.41660 0.486401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R13 1 0.59939 -0.57254 0.17497 0.17497 -0.16616 R1 D42 D4 A25 A1 1 -0.16616 0.14768 -0.14768 -0.11316 -0.11316 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05081 -0.16616 -0.00044 -0.20998 2 R2 -0.58371 0.59939 0.00000 0.00570 3 R3 0.00448 0.00382 -0.00003 0.01121 4 R4 0.00336 0.00240 0.00000 0.01376 5 R5 -0.05060 0.17497 0.00050 0.01832 6 R6 0.00004 -0.01620 0.00000 0.01911 7 R7 0.58550 -0.57254 0.00000 0.04046 8 R8 -0.00438 0.00620 -0.00014 0.04143 9 R9 -0.00326 0.00210 0.00000 0.05224 10 R10 -0.05060 0.17497 0.00001 0.06225 11 R11 -0.00326 0.00210 0.00000 0.06235 12 R12 -0.00438 0.00620 0.00000 0.06380 13 R13 0.05082 -0.16616 0.00000 0.06557 14 R14 0.00004 -0.01620 0.00001 0.06627 15 R15 0.00336 0.00240 -0.00010 0.07159 16 R16 0.00448 0.00382 0.00000 0.07845 17 A1 0.10990 -0.11316 0.00012 0.07976 18 A2 -0.04453 0.04387 0.00000 0.08272 19 A3 -0.01378 0.02649 -0.00008 0.08313 20 A4 0.04134 0.00192 0.00000 0.08647 21 A5 -0.00146 -0.05533 0.00001 0.09827 22 A6 -0.02059 0.01600 0.00003 0.10102 23 A7 0.00015 0.04279 0.00000 0.14972 24 A8 -0.00726 -0.01647 0.00002 0.14992 25 A9 0.00727 -0.01060 0.00000 0.15913 26 A10 -0.11097 0.08635 0.00030 0.18651 27 A11 0.04362 -0.04298 0.00000 0.19221 28 A12 0.01365 0.00066 0.00120 0.29470 29 A13 -0.04144 -0.00730 0.00000 0.34396 30 A14 0.00285 0.01738 0.00000 0.34396 31 A15 0.02034 -0.00675 -0.00001 0.34397 32 A16 -0.11097 0.08635 0.00000 0.34413 33 A17 0.00285 0.01738 0.00000 0.34416 34 A18 -0.04144 -0.00730 0.00000 0.34416 35 A19 0.01365 0.00066 -0.00001 0.34468 36 A20 0.04362 -0.04298 -0.00006 0.34491 37 A21 0.02034 -0.00676 0.00000 0.34562 38 A22 0.00015 0.04279 0.00000 0.37786 39 A23 0.00727 -0.01060 -0.00077 0.38135 40 A24 -0.00726 -0.01647 0.00000 0.39894 41 A25 0.10990 -0.11316 0.00085 0.41660 42 A26 -0.00146 -0.05533 -0.00166 0.48640 43 A27 0.04134 0.00192 0.000001000.00000 44 A28 -0.01378 0.02649 0.000001000.00000 45 A29 -0.04453 0.04387 0.000001000.00000 46 A30 -0.02059 0.01600 0.000001000.00000 47 D1 0.05713 -0.04633 0.000001000.00000 48 D2 0.05515 -0.09126 0.000001000.00000 49 D3 0.16488 -0.10275 0.000001000.00000 50 D4 0.16290 -0.14768 0.000001000.00000 51 D5 -0.00191 0.07789 0.000001000.00000 52 D6 -0.00389 0.03296 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00382 0.00770 0.000001000.00000 55 D9 0.01256 0.00377 0.000001000.00000 56 D10 -0.01256 -0.00377 0.000001000.00000 57 D11 -0.01638 0.00393 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00382 -0.00770 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01638 -0.00393 0.000001000.00000 62 D16 0.05504 -0.05501 0.000001000.00000 63 D17 0.16339 -0.08598 0.000001000.00000 64 D18 -0.00370 0.01781 0.000001000.00000 65 D19 0.05407 -0.01130 0.000001000.00000 66 D20 0.16243 -0.04227 0.000001000.00000 67 D21 -0.00467 0.06153 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00412 0.02071 0.000001000.00000 70 D24 0.01230 0.01675 0.000001000.00000 71 D25 -0.01230 -0.01675 0.000001000.00000 72 D26 -0.01642 0.00396 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00413 -0.02071 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01642 -0.00396 0.000001000.00000 77 D31 -0.05504 0.05502 0.000001000.00000 78 D32 -0.05408 0.01130 0.000001000.00000 79 D33 0.00370 -0.01781 0.000001000.00000 80 D34 0.00467 -0.06153 0.000001000.00000 81 D35 -0.16340 0.08598 0.000001000.00000 82 D36 -0.16243 0.04226 0.000001000.00000 83 D37 -0.05713 0.04633 0.000001000.00000 84 D38 0.00191 -0.07789 0.000001000.00000 85 D39 -0.16488 0.10275 0.000001000.00000 86 D40 -0.05515 0.09127 0.000001000.00000 87 D41 0.00389 -0.03295 0.000001000.00000 88 D42 -0.16290 0.14768 0.000001000.00000 RFO step: Lambda0=9.309368600D-07 Lambda=-2.93030621D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00230636 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61193 -0.00005 0.00000 -0.00073 -0.00073 2.61120 R2 4.02659 0.00060 0.00000 0.00879 0.00879 4.03538 R3 2.02956 -0.00001 0.00000 -0.00014 -0.00014 2.02942 R4 2.03021 -0.00002 0.00000 -0.00003 -0.00003 2.03017 R5 2.61118 -0.00054 0.00000 -0.00068 -0.00068 2.61050 R6 2.03456 -0.00034 0.00000 -0.00025 -0.00025 2.03431 R7 4.03178 0.00118 0.00000 0.00615 0.00615 4.03793 R8 2.02952 0.00000 0.00000 -0.00012 -0.00012 2.02940 R9 2.02993 -0.00002 0.00000 -0.00003 -0.00003 2.02990 R10 2.61118 -0.00054 0.00000 -0.00068 -0.00068 2.61050 R11 2.02993 -0.00002 0.00000 -0.00003 -0.00003 2.02990 R12 2.02952 0.00000 0.00000 -0.00012 -0.00012 2.02940 R13 2.61193 -0.00005 0.00000 -0.00073 -0.00073 2.61120 R14 2.03456 -0.00034 0.00000 -0.00025 -0.00025 2.03431 R15 2.03021 -0.00002 0.00000 -0.00003 -0.00003 2.03017 R16 2.02956 -0.00001 0.00000 -0.00014 -0.00014 2.02942 A1 1.80545 0.00001 0.00000 -0.00181 -0.00181 1.80364 A2 2.08900 -0.00010 0.00000 0.00023 0.00022 2.08922 A3 2.07211 0.00004 0.00000 0.00103 0.00103 2.07314 A4 1.76442 0.00018 0.00000 -0.00194 -0.00195 1.76247 A5 1.59766 -0.00008 0.00000 -0.00040 -0.00040 1.59726 A6 2.00095 0.00001 0.00000 0.00096 0.00096 2.00191 A7 2.11893 0.00070 0.00000 0.00168 0.00168 2.12061 A8 2.05318 -0.00037 0.00000 -0.00147 -0.00147 2.05171 A9 2.05248 -0.00039 0.00000 -0.00104 -0.00104 2.05144 A10 1.80450 -0.00006 0.00000 -0.00130 -0.00130 1.80320 A11 2.08733 -0.00002 0.00000 0.00118 0.00118 2.08851 A12 2.07614 -0.00009 0.00000 -0.00072 -0.00073 2.07542 A13 1.75611 0.00048 0.00000 0.00200 0.00200 1.75811 A14 1.59991 -0.00020 0.00000 -0.00244 -0.00244 1.59747 A15 2.00242 -0.00001 0.00000 0.00035 0.00035 2.00278 A16 1.80450 -0.00006 0.00000 -0.00130 -0.00130 1.80320 A17 1.59991 -0.00020 0.00000 -0.00244 -0.00244 1.59747 A18 1.75611 0.00048 0.00000 0.00200 0.00200 1.75811 A19 2.07615 -0.00009 0.00000 -0.00072 -0.00073 2.07542 A20 2.08733 -0.00002 0.00000 0.00118 0.00118 2.08851 A21 2.00242 -0.00001 0.00000 0.00035 0.00035 2.00278 A22 2.11893 0.00070 0.00000 0.00168 0.00168 2.12061 A23 2.05248 -0.00039 0.00000 -0.00104 -0.00104 2.05144 A24 2.05318 -0.00037 0.00000 -0.00147 -0.00147 2.05171 A25 1.80545 0.00001 0.00000 -0.00181 -0.00181 1.80364 A26 1.59765 -0.00008 0.00000 -0.00040 -0.00040 1.59726 A27 1.76442 0.00018 0.00000 -0.00194 -0.00195 1.76247 A28 2.07211 0.00004 0.00000 0.00103 0.00103 2.07314 A29 2.08900 -0.00010 0.00000 0.00023 0.00022 2.08922 A30 2.00095 0.00001 0.00000 0.00096 0.00096 2.00191 D1 1.13191 -0.00032 0.00000 0.00218 0.00219 1.13410 D2 -1.63991 -0.00005 0.00000 0.00493 0.00493 -1.63498 D3 3.07531 -0.00013 0.00000 -0.00141 -0.00141 3.07390 D4 0.30349 0.00014 0.00000 0.00134 0.00134 0.30482 D5 -0.60210 -0.00024 0.00000 0.00340 0.00340 -0.59870 D6 2.90926 0.00003 0.00000 0.00615 0.00615 2.91541 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09523 -0.00002 0.00000 -0.00065 -0.00065 -2.09588 D9 2.17225 -0.00003 0.00000 -0.00130 -0.00130 2.17095 D10 -2.17225 0.00003 0.00000 0.00131 0.00130 -2.17095 D11 2.01570 0.00001 0.00000 0.00065 0.00065 2.01635 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09523 0.00002 0.00000 0.00065 0.00065 2.09588 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01570 -0.00001 0.00000 -0.00065 -0.00065 -2.01635 D16 -1.13143 0.00035 0.00000 -0.00245 -0.00245 -1.13388 D17 -3.06302 -0.00019 0.00000 -0.00458 -0.00458 -3.06761 D18 0.60603 0.00005 0.00000 -0.00637 -0.00637 0.59966 D19 1.64054 0.00008 0.00000 -0.00528 -0.00528 1.63526 D20 -0.29105 -0.00046 0.00000 -0.00742 -0.00742 -0.29847 D21 -2.90518 -0.00022 0.00000 -0.00921 -0.00921 -2.91439 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09993 -0.00016 0.00000 -0.00169 -0.00169 2.09824 D24 -2.16656 -0.00016 0.00000 -0.00163 -0.00163 -2.16818 D25 2.16656 0.00016 0.00000 0.00163 0.00163 2.16818 D26 -2.01670 0.00000 0.00000 -0.00006 -0.00006 -2.01677 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09993 0.00016 0.00000 0.00169 0.00169 -2.09824 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01670 0.00000 0.00000 0.00006 0.00006 2.01677 D31 1.13143 -0.00035 0.00000 0.00245 0.00245 1.13388 D32 -1.64054 -0.00008 0.00000 0.00528 0.00528 -1.63526 D33 -0.60603 -0.00005 0.00000 0.00637 0.00637 -0.59966 D34 2.90518 0.00022 0.00000 0.00921 0.00921 2.91439 D35 3.06302 0.00019 0.00000 0.00458 0.00458 3.06761 D36 0.29105 0.00046 0.00000 0.00742 0.00742 0.29847 D37 -1.13191 0.00032 0.00000 -0.00219 -0.00219 -1.13410 D38 0.60210 0.00024 0.00000 -0.00340 -0.00340 0.59870 D39 -3.07531 0.00013 0.00000 0.00141 0.00141 -3.07390 D40 1.63991 0.00005 0.00000 -0.00493 -0.00493 1.63498 D41 -2.90926 -0.00003 0.00000 -0.00615 -0.00615 -2.91541 D42 -0.30349 -0.00014 0.00000 -0.00134 -0.00134 -0.30482 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.008804 0.001800 NO RMS Displacement 0.002306 0.001200 NO Predicted change in Energy=-1.419691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296693 -2.164893 1.468059 2 6 0 -1.022558 -0.827952 1.684315 3 6 0 -1.095479 0.098388 0.662116 4 6 0 0.459251 -0.514609 -0.669380 5 6 0 0.995160 -1.623495 -0.043693 6 6 0 0.257055 -2.777503 0.137403 7 1 0 -1.170742 -2.870121 2.268124 8 1 0 -0.426204 -0.574602 2.543998 9 1 0 1.845400 -1.470247 0.598558 10 1 0 -0.457844 -3.057541 -0.614040 11 1 0 0.680725 -3.600115 0.682497 12 1 0 -2.052952 -2.428624 0.752037 13 1 0 -0.810474 1.117187 0.846796 14 1 0 -1.839542 -0.028990 -0.102082 15 1 0 -0.243128 -0.658422 -1.469277 16 1 0 1.035270 0.389450 -0.733928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381785 0.000000 3 C 2.410907 1.381417 0.000000 4 C 3.221090 2.798896 2.136781 0.000000 5 C 2.798409 2.773101 2.798897 1.381417 0.000000 6 C 2.135431 2.798409 3.221090 2.410907 1.381785 7 H 1.073924 2.129142 3.375940 4.102955 3.404365 8 H 2.108180 1.076513 2.107682 3.333681 3.133145 9 H 3.333364 3.133145 3.333681 2.107682 1.076513 10 H 2.415703 3.251523 3.463386 2.703817 2.119671 11 H 2.566545 3.404365 4.102955 3.375940 2.129142 12 H 1.074322 2.119671 2.703817 3.463386 3.251523 13 H 3.375563 2.128375 1.073912 2.563932 3.400680 14 H 2.705939 2.120617 1.074175 2.417044 3.252905 15 H 3.465169 3.252905 2.417044 1.074175 2.120617 16 H 4.100179 3.400680 2.563932 1.073912 2.128375 6 7 8 9 10 6 C 0.000000 7 H 2.566545 0.000000 8 H 3.333364 2.428961 0.000000 9 H 2.108180 3.720781 3.122035 0.000000 10 H 1.074322 2.974931 4.017361 3.048742 0.000000 11 H 1.073924 2.544609 3.720781 2.428961 1.808793 12 H 2.415703 1.808793 3.048742 4.017361 2.192275 13 H 4.100179 4.248363 2.426995 3.716195 4.436974 14 H 3.465168 3.759945 3.049091 4.018323 3.367982 15 H 2.705940 4.440748 4.018323 3.049091 2.556033 16 H 3.375563 4.950112 3.716194 2.426995 3.758391 11 12 13 14 15 11 H 0.000000 12 H 2.974932 0.000000 13 H 4.950112 3.758391 0.000000 14 H 4.440748 2.556032 1.809164 0.000000 15 H 3.759946 3.367983 2.973022 2.194070 0.000000 16 H 4.248363 4.436975 2.536742 2.973023 1.809164 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 -1.067716 1.205608 0.178995 2 6 0 -1.386550 -0.000073 -0.415990 3 6 0 -1.068390 -1.205299 0.179425 4 6 0 1.068391 -1.205299 0.179425 5 6 0 1.386550 -0.000073 -0.415989 6 6 0 1.067715 1.205608 0.178995 7 1 0 -1.272305 2.124560 -0.337710 8 1 0 -1.561017 -0.000438 -1.478270 9 1 0 1.561018 -0.000438 -1.478270 10 1 0 1.096137 1.277147 1.250556 11 1 0 1.272304 2.124560 -0.337710 12 1 0 -1.096138 1.277146 1.250556 13 1 0 -1.268371 -2.123801 -0.339852 14 1 0 -1.097035 -1.278886 1.250694 15 1 0 1.097035 -1.278886 1.250694 16 1 0 1.268371 -2.123800 -0.339853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372041 3.7708529 2.3874138 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9942765164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602786548 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238004 -0.000022685 0.000170156 2 6 -0.001028385 0.000201955 -0.000148738 3 6 0.000385540 0.000182945 0.000639079 4 6 0.000633201 0.000085296 0.000426966 5 6 0.000009936 -0.000207429 -0.001037963 6 6 0.000130825 0.000019568 0.000261933 7 1 -0.000089850 0.000077474 0.000083597 8 1 -0.000027832 -0.000082268 -0.000192355 9 1 -0.000207144 -0.000011570 -0.000038784 10 1 0.000089826 -0.000084435 -0.000006598 11 1 0.000113430 -0.000002677 -0.000090499 12 1 -0.000046516 -0.000030683 0.000110170 13 1 -0.000362446 0.000079417 0.000141387 14 1 -0.000034374 -0.000025332 0.000023892 15 1 0.000013106 -0.000044061 -0.000016769 16 1 0.000182678 -0.000135515 -0.000325475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037963 RMS 0.000291407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000885984 RMS 0.000183476 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20710 0.00569 0.01380 0.01493 0.01913 Eigenvalues --- 0.02133 0.04036 0.04054 0.05219 0.06098 Eigenvalues --- 0.06245 0.06376 0.06547 0.06598 0.07228 Eigenvalues --- 0.07843 0.07937 0.08255 0.08269 0.08647 Eigenvalues --- 0.09805 0.10103 0.14962 0.14978 0.15887 Eigenvalues --- 0.17940 0.19219 0.26587 0.34394 0.34396 Eigenvalues --- 0.34396 0.34413 0.34416 0.34416 0.34463 Eigenvalues --- 0.34495 0.34562 0.37327 0.37789 0.39898 Eigenvalues --- 0.40989 0.457881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61039 -0.56851 -0.17663 -0.17663 0.16643 R1 D42 D4 A25 A1 1 0.16643 -0.13916 0.13915 0.10834 0.10834 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05077 0.16643 0.00033 -0.20710 2 R2 -0.58414 -0.56851 0.00000 0.00569 3 R3 0.00446 -0.00389 0.00000 0.01380 4 R4 0.00334 -0.00244 0.00005 0.01493 5 R5 -0.05066 -0.17663 0.00000 0.01913 6 R6 0.00002 0.01591 0.00034 0.02133 7 R7 0.58505 0.61039 0.00000 0.04036 8 R8 -0.00441 -0.00630 0.00005 0.04054 9 R9 -0.00329 -0.00232 0.00000 0.05219 10 R10 -0.05066 -0.17663 0.00013 0.06098 11 R11 -0.00329 -0.00232 0.00000 0.06245 12 R12 -0.00441 -0.00630 0.00000 0.06376 13 R13 0.05077 0.16643 0.00000 0.06547 14 R14 0.00002 0.01591 0.00008 0.06598 15 R15 0.00334 -0.00244 -0.00001 0.07228 16 R16 0.00446 -0.00389 0.00000 0.07843 17 A1 0.11018 0.10834 -0.00014 0.07937 18 A2 -0.04418 -0.04183 -0.00008 0.08255 19 A3 -0.01356 -0.02291 0.00000 0.08269 20 A4 0.04135 -0.00664 0.00000 0.08647 21 A5 -0.00182 0.04980 0.00006 0.09805 22 A6 -0.02043 -0.01312 0.00009 0.10103 23 A7 0.00008 -0.03516 0.00000 0.14962 24 A8 -0.00724 0.01406 0.00003 0.14978 25 A9 0.00725 0.00801 0.00000 0.15887 26 A10 -0.11073 -0.09255 0.00069 0.17940 27 A11 0.04368 0.04580 0.00000 0.19219 28 A12 0.01341 -0.00006 0.00109 0.26587 29 A13 -0.04137 0.00834 -0.00004 0.34394 30 A14 0.00255 -0.02215 0.00000 0.34396 31 A15 0.02025 0.00813 0.00000 0.34396 32 A16 -0.11072 -0.09255 -0.00001 0.34413 33 A17 0.00255 -0.02215 0.00000 0.34416 34 A18 -0.04137 0.00834 0.00000 0.34416 35 A19 0.01341 -0.00006 0.00001 0.34463 36 A20 0.04368 0.04580 -0.00004 0.34495 37 A21 0.02025 0.00813 0.00000 0.34562 38 A22 0.00008 -0.03516 -0.00065 0.37327 39 A23 0.00725 0.00801 0.00000 0.37789 40 A24 -0.00724 0.01406 0.00000 0.39898 41 A25 0.11018 0.10834 0.00050 0.40989 42 A26 -0.00183 0.04979 -0.00057 0.45788 43 A27 0.04135 -0.00664 0.000001000.00000 44 A28 -0.01357 -0.02291 0.000001000.00000 45 A29 -0.04418 -0.04183 0.000001000.00000 46 A30 -0.02043 -0.01312 0.000001000.00000 47 D1 0.05658 0.05380 0.000001000.00000 48 D2 0.05484 0.09109 0.000001000.00000 49 D3 0.16458 0.10187 0.000001000.00000 50 D4 0.16285 0.13915 0.000001000.00000 51 D5 -0.00238 -0.06229 0.000001000.00000 52 D6 -0.00411 -0.02500 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00385 -0.00875 0.000001000.00000 55 D9 0.01248 -0.00582 0.000001000.00000 56 D10 -0.01248 0.00583 0.000001000.00000 57 D11 -0.01633 -0.00293 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00385 0.00875 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01634 0.00293 0.000001000.00000 62 D16 0.05551 0.04815 0.000001000.00000 63 D17 0.16384 0.08098 0.000001000.00000 64 D18 -0.00330 -0.03361 0.000001000.00000 65 D19 0.05430 0.01210 0.000001000.00000 66 D20 0.16262 0.04493 0.000001000.00000 67 D21 -0.00452 -0.06966 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00398 -0.02209 0.000001000.00000 70 D24 0.01237 -0.01769 0.000001000.00000 71 D25 -0.01237 0.01769 0.000001000.00000 72 D26 -0.01635 -0.00440 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00398 0.02209 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01635 0.00440 0.000001000.00000 77 D31 -0.05551 -0.04815 0.000001000.00000 78 D32 -0.05430 -0.01210 0.000001000.00000 79 D33 0.00330 0.03361 0.000001000.00000 80 D34 0.00452 0.06966 0.000001000.00000 81 D35 -0.16384 -0.08098 0.000001000.00000 82 D36 -0.16262 -0.04493 0.000001000.00000 83 D37 -0.05658 -0.05380 0.000001000.00000 84 D38 0.00238 0.06229 0.000001000.00000 85 D39 -0.16458 -0.10187 0.000001000.00000 86 D40 -0.05484 -0.09109 0.000001000.00000 87 D41 0.00411 0.02500 0.000001000.00000 88 D42 -0.16285 -0.13916 0.000001000.00000 RFO step: Lambda0=5.368531153D-07 Lambda=-1.59846298D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194510 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61120 0.00000 0.00000 -0.00053 -0.00053 2.61066 R2 4.03538 0.00044 0.00000 0.00993 0.00993 4.04531 R3 2.02942 0.00000 0.00000 -0.00009 -0.00009 2.02933 R4 2.03017 -0.00003 0.00000 -0.00015 -0.00015 2.03002 R5 2.61050 -0.00023 0.00000 -0.00011 -0.00011 2.61039 R6 2.03431 -0.00019 0.00000 -0.00002 -0.00002 2.03429 R7 4.03793 0.00089 0.00000 0.00902 0.00902 4.04695 R8 2.02940 0.00000 0.00000 -0.00007 -0.00007 2.02932 R9 2.02990 0.00001 0.00000 0.00002 0.00002 2.02992 R10 2.61050 -0.00023 0.00000 -0.00011 -0.00011 2.61039 R11 2.02990 0.00001 0.00000 0.00002 0.00002 2.02992 R12 2.02940 0.00000 0.00000 -0.00007 -0.00007 2.02932 R13 2.61120 0.00000 0.00000 -0.00053 -0.00053 2.61066 R14 2.03431 -0.00019 0.00000 -0.00002 -0.00002 2.03429 R15 2.03017 -0.00003 0.00000 -0.00015 -0.00015 2.03002 R16 2.02942 0.00000 0.00000 -0.00009 -0.00009 2.02933 A1 1.80364 0.00006 0.00000 -0.00092 -0.00092 1.80272 A2 2.08922 -0.00010 0.00000 -0.00009 -0.00009 2.08913 A3 2.07314 0.00003 0.00000 0.00122 0.00122 2.07436 A4 1.76247 0.00018 0.00000 -0.00045 -0.00045 1.76202 A5 1.59726 -0.00009 0.00000 -0.00181 -0.00181 1.59544 A6 2.00191 -0.00001 0.00000 0.00051 0.00051 2.00242 A7 2.12061 0.00043 0.00000 0.00211 0.00211 2.12273 A8 2.05171 -0.00023 0.00000 -0.00094 -0.00094 2.05077 A9 2.05144 -0.00024 0.00000 -0.00080 -0.00080 2.05064 A10 1.80320 0.00000 0.00000 -0.00078 -0.00077 1.80242 A11 2.08851 -0.00005 0.00000 0.00046 0.00046 2.08897 A12 2.07542 -0.00005 0.00000 -0.00009 -0.00009 2.07533 A13 1.75811 0.00036 0.00000 0.00187 0.00186 1.75997 A14 1.59747 -0.00011 0.00000 -0.00195 -0.00196 1.59551 A15 2.00278 -0.00002 0.00000 0.00003 0.00003 2.00281 A16 1.80320 0.00000 0.00000 -0.00078 -0.00077 1.80242 A17 1.59747 -0.00011 0.00000 -0.00196 -0.00196 1.59551 A18 1.75811 0.00036 0.00000 0.00187 0.00187 1.75997 A19 2.07542 -0.00005 0.00000 -0.00009 -0.00009 2.07533 A20 2.08851 -0.00005 0.00000 0.00046 0.00046 2.08897 A21 2.00278 -0.00002 0.00000 0.00003 0.00003 2.00281 A22 2.12061 0.00043 0.00000 0.00211 0.00211 2.12273 A23 2.05144 -0.00024 0.00000 -0.00080 -0.00080 2.05064 A24 2.05171 -0.00023 0.00000 -0.00094 -0.00094 2.05077 A25 1.80364 0.00006 0.00000 -0.00092 -0.00092 1.80272 A26 1.59726 -0.00009 0.00000 -0.00181 -0.00181 1.59544 A27 1.76247 0.00018 0.00000 -0.00045 -0.00045 1.76202 A28 2.07314 0.00003 0.00000 0.00122 0.00122 2.07436 A29 2.08922 -0.00010 0.00000 -0.00009 -0.00009 2.08913 A30 2.00191 -0.00001 0.00000 0.00051 0.00051 2.00242 D1 1.13410 -0.00028 0.00000 0.00057 0.00057 1.13467 D2 -1.63498 -0.00011 0.00000 -0.00037 -0.00037 -1.63535 D3 3.07390 -0.00006 0.00000 -0.00068 -0.00068 3.07322 D4 0.30482 0.00012 0.00000 -0.00162 -0.00162 0.30320 D5 -0.59870 -0.00022 0.00000 0.00286 0.00286 -0.59584 D6 2.91541 -0.00005 0.00000 0.00192 0.00192 2.91733 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09588 -0.00002 0.00000 -0.00059 -0.00059 -2.09647 D9 2.17095 -0.00001 0.00000 -0.00065 -0.00065 2.17030 D10 -2.17095 0.00001 0.00000 0.00065 0.00065 -2.17030 D11 2.01635 -0.00001 0.00000 0.00006 0.00006 2.01641 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09588 0.00002 0.00000 0.00059 0.00059 2.09647 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01635 0.00001 0.00000 -0.00006 -0.00006 -2.01641 D16 -1.13388 0.00031 0.00000 -0.00064 -0.00064 -1.13452 D17 -3.06761 -0.00010 0.00000 -0.00263 -0.00263 -3.07024 D18 0.59966 0.00016 0.00000 -0.00346 -0.00346 0.59620 D19 1.63526 0.00014 0.00000 0.00027 0.00027 1.63553 D20 -0.29847 -0.00027 0.00000 -0.00172 -0.00172 -0.30019 D21 -2.91439 -0.00001 0.00000 -0.00255 -0.00255 -2.91694 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09824 -0.00009 0.00000 -0.00079 -0.00079 2.09745 D24 -2.16818 -0.00009 0.00000 -0.00097 -0.00097 -2.16915 D25 2.16818 0.00009 0.00000 0.00097 0.00097 2.16915 D26 -2.01677 0.00000 0.00000 0.00018 0.00018 -2.01658 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09824 0.00009 0.00000 0.00079 0.00079 -2.09745 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01677 0.00000 0.00000 -0.00018 -0.00018 2.01658 D31 1.13388 -0.00031 0.00000 0.00064 0.00064 1.13452 D32 -1.63526 -0.00014 0.00000 -0.00027 -0.00027 -1.63553 D33 -0.59966 -0.00016 0.00000 0.00346 0.00346 -0.59621 D34 2.91439 0.00001 0.00000 0.00255 0.00255 2.91694 D35 3.06761 0.00010 0.00000 0.00263 0.00263 3.07023 D36 0.29847 0.00027 0.00000 0.00172 0.00172 0.30019 D37 -1.13410 0.00028 0.00000 -0.00057 -0.00057 -1.13467 D38 0.59870 0.00022 0.00000 -0.00286 -0.00286 0.59584 D39 -3.07390 0.00006 0.00000 0.00068 0.00068 -3.07322 D40 1.63498 0.00011 0.00000 0.00037 0.00037 1.63535 D41 -2.91541 0.00005 0.00000 -0.00192 -0.00192 -2.91733 D42 -0.30482 -0.00012 0.00000 0.00162 0.00162 -0.30320 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.006406 0.001800 NO RMS Displacement 0.001946 0.001200 NO Predicted change in Energy=-7.723362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298780 -2.164524 1.469670 2 6 0 -1.024090 -0.827771 1.684583 3 6 0 -1.096883 0.099865 0.663629 4 6 0 0.461322 -0.514501 -0.670843 5 6 0 0.995569 -1.624080 -0.045086 6 6 0 0.258792 -2.778642 0.135738 7 1 0 -1.171686 -2.869157 2.270014 8 1 0 -0.427552 -0.574839 2.544248 9 1 0 1.845607 -1.471098 0.597477 10 1 0 -0.457546 -3.059208 -0.614019 11 1 0 0.682896 -3.600380 0.681718 12 1 0 -2.053646 -2.429899 0.752909 13 1 0 -0.813411 1.118817 0.849593 14 1 0 -1.839421 -0.027831 -0.102013 15 1 0 -0.242588 -0.657427 -1.469566 16 1 0 1.038660 0.388586 -0.736549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381503 0.000000 3 C 2.412038 1.381360 0.000000 4 C 3.225264 2.802252 2.141556 0.000000 5 C 2.801893 2.775767 2.802252 1.381360 0.000000 6 C 2.140688 2.801893 3.225264 2.412038 1.381503 7 H 1.073877 2.128795 3.376561 4.106063 3.406889 8 H 2.107334 1.076502 2.107121 3.336247 3.135415 9 H 3.335976 3.135415 3.336248 2.107121 1.076502 10 H 2.418655 3.253283 3.467114 2.706119 2.120098 11 H 2.570913 3.406890 4.106063 3.376561 2.128795 12 H 1.074240 2.120098 2.706119 3.467115 3.253283 13 H 3.376449 2.128568 1.073872 2.569902 3.405340 14 H 2.707016 2.120517 1.074186 2.419469 3.253984 15 H 3.467851 3.253985 2.419469 1.074186 2.120517 16 H 4.104802 3.405340 2.569902 1.073872 2.128568 6 7 8 9 10 6 C 0.000000 7 H 2.570913 0.000000 8 H 3.335976 2.427517 0.000000 9 H 2.107334 3.722366 3.124172 0.000000 10 H 1.074240 2.977206 4.018412 3.048660 0.000000 11 H 1.073877 2.548890 3.722366 2.427517 1.808980 12 H 2.418655 1.808980 3.048660 4.018412 2.193640 13 H 4.104802 4.248517 2.426770 3.720430 4.441249 14 H 3.467850 3.761052 3.048817 4.018922 3.370604 15 H 2.707016 4.442908 4.018922 3.048817 2.558655 16 H 3.376449 4.953578 3.720429 2.426770 3.760442 11 12 13 14 15 11 H 0.000000 12 H 2.977206 0.000000 13 H 4.953578 3.760442 0.000000 14 H 4.442907 2.558655 1.809158 0.000000 15 H 3.761053 3.370606 2.976471 2.194645 0.000000 16 H 4.248517 4.441250 2.545437 2.976472 1.809158 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 -1.070345 1.206077 0.178892 2 6 0 -1.387883 -0.000010 -0.415309 3 6 0 -1.070778 -1.205961 0.179067 4 6 0 1.070778 -1.205960 0.179067 5 6 0 1.387883 -0.000009 -0.415309 6 6 0 1.070344 1.206077 0.178893 7 1 0 -1.274446 2.124392 -0.339036 8 1 0 -1.562086 -0.000160 -1.477622 9 1 0 1.562086 -0.000158 -1.477622 10 1 0 1.096819 1.278952 1.250332 11 1 0 1.274445 2.124393 -0.339035 12 1 0 -1.096821 1.278952 1.250331 13 1 0 -1.272718 -2.124124 -0.339968 14 1 0 -1.097322 -1.279703 1.250391 15 1 0 1.097323 -1.279703 1.250390 16 1 0 1.272719 -2.124123 -0.339970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348340 3.7605155 2.3821163 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8597113349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602796277 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398188 -0.000014637 -0.000075818 2 6 -0.000637047 0.000176271 -0.000070414 3 6 0.000427253 -0.000101509 0.000223572 4 6 0.000135218 0.000013632 0.000473663 5 6 0.000047211 -0.000093514 -0.000656417 6 6 -0.000098279 0.000181106 0.000349356 7 1 -0.000084295 0.000046294 0.000066204 8 1 -0.000084303 -0.000040347 -0.000111123 9 1 -0.000112656 -0.000029168 -0.000086839 10 1 0.000082808 -0.000064000 -0.000044158 11 1 0.000084314 -0.000020183 -0.000078193 12 1 -0.000071626 -0.000003109 0.000088103 13 1 -0.000205529 0.000044534 0.000101660 14 1 -0.000051310 0.000014211 0.000042175 15 1 0.000047191 -0.000024635 -0.000042181 16 1 0.000122861 -0.000084944 -0.000179589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656417 RMS 0.000199582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318532 RMS 0.000101917 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20475 0.00569 0.01381 0.01595 0.01912 Eigenvalues --- 0.02646 0.03965 0.04024 0.05214 0.05969 Eigenvalues --- 0.06254 0.06373 0.06519 0.06539 0.07035 Eigenvalues --- 0.07671 0.07839 0.08210 0.08270 0.08653 Eigenvalues --- 0.09779 0.10106 0.13935 0.14971 0.15008 Eigenvalues --- 0.15871 0.19222 0.23147 0.34391 0.34396 Eigenvalues --- 0.34396 0.34412 0.34416 0.34416 0.34465 Eigenvalues --- 0.34494 0.34562 0.36206 0.37798 0.39907 Eigenvalues --- 0.40196 0.448381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.63561 -0.54931 -0.17912 -0.17912 0.16695 R1 D42 D4 A25 A1 1 0.16695 -0.12809 0.12808 0.11070 0.11070 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05075 0.16695 0.00021 -0.20475 2 R2 -0.58441 -0.54931 0.00000 0.00569 3 R3 0.00445 -0.00401 0.00000 0.01381 4 R4 0.00333 -0.00257 -0.00006 0.01595 5 R5 -0.05069 -0.17912 0.00000 0.01912 6 R6 0.00001 0.01588 0.00004 0.02646 7 R7 0.58487 0.63561 -0.00008 0.03965 8 R8 -0.00442 -0.00656 0.00000 0.04024 9 R9 -0.00330 -0.00254 0.00000 0.05214 10 R10 -0.05069 -0.17912 0.00010 0.05969 11 R11 -0.00330 -0.00254 0.00000 0.06254 12 R12 -0.00442 -0.00656 0.00000 0.06373 13 R13 0.05075 0.16695 -0.00015 0.06519 14 R14 0.00001 0.01588 0.00000 0.06539 15 R15 0.00333 -0.00256 -0.00014 0.07035 16 R16 0.00444 -0.00401 -0.00013 0.07671 17 A1 0.11032 0.11070 0.00000 0.07839 18 A2 -0.04401 -0.04270 -0.00006 0.08210 19 A3 -0.01333 -0.01919 0.00000 0.08270 20 A4 0.04140 -0.00602 0.00000 0.08653 21 A5 -0.00211 0.04071 0.00001 0.09779 22 A6 -0.02028 -0.01251 -0.00001 0.10106 23 A7 0.00004 -0.02643 0.00063 0.13935 24 A8 -0.00722 0.01056 0.00000 0.14971 25 A9 0.00723 0.00459 -0.00008 0.15008 26 A10 -0.11061 -0.09119 0.00000 0.15871 27 A11 0.04377 0.04759 0.00000 0.19222 28 A12 0.01325 -0.00205 0.00037 0.23147 29 A13 -0.04139 0.01798 -0.00001 0.34391 30 A14 0.00247 -0.03277 0.00000 0.34396 31 A15 0.02019 0.00764 0.00000 0.34396 32 A16 -0.11061 -0.09119 -0.00001 0.34412 33 A17 0.00247 -0.03277 0.00000 0.34416 34 A18 -0.04139 0.01798 0.00000 0.34416 35 A19 0.01325 -0.00205 0.00000 0.34465 36 A20 0.04377 0.04759 -0.00001 0.34494 37 A21 0.02019 0.00764 0.00000 0.34562 38 A22 0.00004 -0.02643 -0.00033 0.36206 39 A23 0.00723 0.00459 0.00000 0.37798 40 A24 -0.00722 0.01056 0.00000 0.39907 41 A25 0.11033 0.11070 -0.00021 0.40196 42 A26 -0.00211 0.04070 -0.00031 0.44838 43 A27 0.04140 -0.00602 0.000001000.00000 44 A28 -0.01333 -0.01919 0.000001000.00000 45 A29 -0.04401 -0.04270 0.000001000.00000 46 A30 -0.02028 -0.01251 0.000001000.00000 47 D1 0.05621 0.04524 0.000001000.00000 48 D2 0.05461 0.07803 0.000001000.00000 49 D3 0.16440 0.09529 0.000001000.00000 50 D4 0.16280 0.12808 0.000001000.00000 51 D5 -0.00268 -0.06281 0.000001000.00000 52 D6 -0.00428 -0.03002 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00378 -0.01005 0.000001000.00000 55 D9 0.01254 -0.00571 0.000001000.00000 56 D10 -0.01254 0.00571 0.000001000.00000 57 D11 -0.01632 -0.00433 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00378 0.01005 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01632 0.00434 0.000001000.00000 62 D16 0.05565 0.05698 0.000001000.00000 63 D17 0.16401 0.07611 0.000001000.00000 64 D18 -0.00315 -0.03712 0.000001000.00000 65 D19 0.05432 0.02541 0.000001000.00000 66 D20 0.16268 0.04454 0.000001000.00000 67 D21 -0.00448 -0.06869 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00384 -0.02666 0.000001000.00000 70 D24 0.01249 -0.02403 0.000001000.00000 71 D25 -0.01249 0.02403 0.000001000.00000 72 D26 -0.01633 -0.00263 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00384 0.02666 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01633 0.00263 0.000001000.00000 77 D31 -0.05565 -0.05698 0.000001000.00000 78 D32 -0.05432 -0.02541 0.000001000.00000 79 D33 0.00315 0.03712 0.000001000.00000 80 D34 0.00448 0.06869 0.000001000.00000 81 D35 -0.16401 -0.07612 0.000001000.00000 82 D36 -0.16268 -0.04454 0.000001000.00000 83 D37 -0.05621 -0.04524 0.000001000.00000 84 D38 0.00268 0.06280 0.000001000.00000 85 D39 -0.16440 -0.09530 0.000001000.00000 86 D40 -0.05461 -0.07803 0.000001000.00000 87 D41 0.00428 0.03001 0.000001000.00000 88 D42 -0.16280 -0.12809 0.000001000.00000 RFO step: Lambda0=2.228907974D-07 Lambda=-5.54950952D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130751 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61066 -0.00006 0.00000 -0.00036 -0.00036 2.61030 R2 4.04531 0.00011 0.00000 0.00195 0.00195 4.04726 R3 2.02933 0.00001 0.00000 0.00001 0.00001 2.02934 R4 2.03002 -0.00001 0.00000 -0.00005 -0.00005 2.02997 R5 2.61039 -0.00024 0.00000 -0.00013 -0.00013 2.61026 R6 2.03429 -0.00014 0.00000 -0.00011 -0.00011 2.03418 R7 4.04695 0.00032 0.00000 0.00143 0.00143 4.04838 R8 2.02932 0.00001 0.00000 0.00002 0.00002 2.02934 R9 2.02992 0.00000 0.00000 0.00004 0.00004 2.02996 R10 2.61039 -0.00024 0.00000 -0.00013 -0.00013 2.61026 R11 2.02992 0.00000 0.00000 0.00004 0.00004 2.02996 R12 2.02932 0.00001 0.00000 0.00002 0.00002 2.02934 R13 2.61066 -0.00006 0.00000 -0.00036 -0.00036 2.61030 R14 2.03429 -0.00014 0.00000 -0.00011 -0.00011 2.03418 R15 2.03002 -0.00001 0.00000 -0.00005 -0.00005 2.02997 R16 2.02933 0.00001 0.00000 0.00001 0.00001 2.02934 A1 1.80272 0.00006 0.00000 0.00043 0.00043 1.80315 A2 2.08913 -0.00007 0.00000 -0.00034 -0.00034 2.08878 A3 2.07436 0.00000 0.00000 0.00038 0.00038 2.07474 A4 1.76202 0.00013 0.00000 0.00058 0.00058 1.76260 A5 1.59544 -0.00005 0.00000 -0.00098 -0.00098 1.59447 A6 2.00242 -0.00001 0.00000 -0.00006 -0.00006 2.00235 A7 2.12273 0.00018 0.00000 0.00082 0.00082 2.12355 A8 2.05077 -0.00010 0.00000 -0.00033 -0.00033 2.05045 A9 2.05064 -0.00010 0.00000 -0.00032 -0.00031 2.05032 A10 1.80242 0.00003 0.00000 0.00051 0.00051 1.80293 A11 2.08897 -0.00005 0.00000 -0.00009 -0.00009 2.08888 A12 2.07533 -0.00003 0.00000 -0.00044 -0.00044 2.07488 A13 1.75997 0.00021 0.00000 0.00187 0.00187 1.76184 A14 1.59551 -0.00006 0.00000 -0.00077 -0.00077 1.59474 A15 2.00281 -0.00001 0.00000 -0.00032 -0.00032 2.00249 A16 1.80242 0.00003 0.00000 0.00051 0.00051 1.80293 A17 1.59551 -0.00006 0.00000 -0.00077 -0.00077 1.59474 A18 1.75997 0.00021 0.00000 0.00187 0.00187 1.76184 A19 2.07533 -0.00003 0.00000 -0.00044 -0.00044 2.07488 A20 2.08897 -0.00005 0.00000 -0.00009 -0.00009 2.08888 A21 2.00281 -0.00001 0.00000 -0.00032 -0.00032 2.00249 A22 2.12273 0.00018 0.00000 0.00082 0.00082 2.12355 A23 2.05064 -0.00010 0.00000 -0.00032 -0.00031 2.05032 A24 2.05077 -0.00010 0.00000 -0.00033 -0.00033 2.05045 A25 1.80272 0.00006 0.00000 0.00043 0.00043 1.80315 A26 1.59544 -0.00005 0.00000 -0.00098 -0.00098 1.59447 A27 1.76202 0.00013 0.00000 0.00058 0.00058 1.76260 A28 2.07436 0.00000 0.00000 0.00038 0.00038 2.07474 A29 2.08913 -0.00007 0.00000 -0.00034 -0.00034 2.08878 A30 2.00242 -0.00001 0.00000 -0.00006 -0.00006 2.00235 D1 1.13467 -0.00019 0.00000 -0.00145 -0.00145 1.13321 D2 -1.63535 -0.00009 0.00000 -0.00192 -0.00192 -1.63727 D3 3.07322 -0.00001 0.00000 -0.00059 -0.00059 3.07262 D4 0.30320 0.00009 0.00000 -0.00106 -0.00106 0.30214 D5 -0.59584 -0.00017 0.00000 -0.00067 -0.00067 -0.59651 D6 2.91733 -0.00007 0.00000 -0.00114 -0.00114 2.91619 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09647 0.00000 0.00000 -0.00018 -0.00018 -2.09665 D9 2.17030 0.00001 0.00000 0.00004 0.00004 2.17034 D10 -2.17030 -0.00001 0.00000 -0.00003 -0.00003 -2.17033 D11 2.01641 0.00000 0.00000 -0.00022 -0.00022 2.01620 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09647 0.00000 0.00000 0.00018 0.00018 2.09666 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01641 0.00000 0.00000 0.00022 0.00022 -2.01619 D16 -1.13452 0.00020 0.00000 0.00141 0.00141 -1.13311 D17 -3.07024 -0.00006 0.00000 -0.00123 -0.00123 -3.07147 D18 0.59620 0.00014 0.00000 0.00066 0.00066 0.59686 D19 1.63553 0.00010 0.00000 0.00188 0.00188 1.63741 D20 -0.30019 -0.00016 0.00000 -0.00077 -0.00077 -0.30096 D21 -2.91694 0.00004 0.00000 0.00112 0.00112 -2.91581 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09745 -0.00004 0.00000 -0.00060 -0.00060 2.09685 D24 -2.16915 -0.00004 0.00000 -0.00088 -0.00088 -2.17003 D25 2.16915 0.00004 0.00000 0.00088 0.00088 2.17004 D26 -2.01658 0.00000 0.00000 0.00028 0.00028 -2.01630 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09745 0.00004 0.00000 0.00060 0.00060 -2.09685 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01658 0.00000 0.00000 -0.00028 -0.00028 2.01630 D31 1.13452 -0.00020 0.00000 -0.00141 -0.00141 1.13310 D32 -1.63553 -0.00010 0.00000 -0.00188 -0.00188 -1.63741 D33 -0.59621 -0.00014 0.00000 -0.00066 -0.00066 -0.59686 D34 2.91694 -0.00004 0.00000 -0.00112 -0.00112 2.91581 D35 3.07023 0.00006 0.00000 0.00123 0.00123 3.07147 D36 0.30019 0.00016 0.00000 0.00077 0.00077 0.30096 D37 -1.13467 0.00019 0.00000 0.00145 0.00145 -1.13321 D38 0.59584 0.00017 0.00000 0.00067 0.00067 0.59651 D39 -3.07322 0.00001 0.00000 0.00059 0.00059 -3.07263 D40 1.63535 0.00009 0.00000 0.00192 0.00192 1.63727 D41 -2.91733 0.00007 0.00000 0.00114 0.00114 -2.91619 D42 -0.30320 -0.00009 0.00000 0.00106 0.00106 -0.30214 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.005484 0.001800 NO RMS Displacement 0.001307 0.001200 NO Predicted change in Energy=-2.663807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299096 -2.164408 1.470075 2 6 0 -1.025330 -0.827625 1.684750 3 6 0 -1.096845 0.100311 0.664073 4 6 0 0.461909 -0.514272 -0.670868 5 6 0 0.995854 -1.624535 -0.046225 6 6 0 0.259226 -2.778822 0.135500 7 1 0 -1.172140 -2.868450 2.270967 8 1 0 -0.430454 -0.574373 2.545396 9 1 0 1.847014 -1.472331 0.594936 10 1 0 -0.457908 -3.059799 -0.613306 11 1 0 0.684081 -3.600320 0.681265 12 1 0 -2.053226 -2.430800 0.752953 13 1 0 -0.814983 1.119502 0.851217 14 1 0 -1.838774 -0.027375 -0.102190 15 1 0 -0.242595 -0.656712 -1.469183 16 1 0 1.040512 0.387921 -0.737855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381312 0.000000 3 C 2.412363 1.381289 0.000000 4 C 3.226101 2.803392 2.142311 0.000000 5 C 2.803110 2.777863 2.803392 1.381289 0.000000 6 C 2.141719 2.803110 3.226100 2.412363 1.381312 7 H 1.073881 2.128420 3.376584 4.106905 3.408358 8 H 2.106910 1.076441 2.106811 3.338305 3.139060 9 H 3.338090 3.139060 3.338306 2.106811 1.076441 10 H 2.418636 3.253557 3.467886 2.707228 2.120139 11 H 2.572364 3.408359 4.106905 3.376584 2.128420 12 H 1.074216 2.120139 2.707229 3.467888 3.253558 13 H 3.376599 2.128456 1.073881 2.572240 3.407972 14 H 2.707430 2.120199 1.074207 2.419423 3.254100 15 H 3.468223 3.254101 2.419423 1.074207 2.120199 16 H 4.106471 3.407971 2.572240 1.073881 2.128456 6 7 8 9 10 6 C 0.000000 7 H 2.572364 0.000000 8 H 3.338091 2.426562 0.000000 9 H 2.106910 3.724717 3.130093 0.000000 10 H 1.074216 2.977545 4.019390 3.048371 0.000000 11 H 1.073881 2.551145 3.724719 2.426562 1.808927 12 H 2.418636 1.808927 3.048371 4.019390 2.192565 13 H 4.106471 4.248178 2.426380 3.724179 4.442847 14 H 3.468221 3.761380 3.048325 4.019815 3.370998 15 H 2.707430 4.443484 4.019815 3.048325 2.560021 16 H 3.376599 4.955077 3.724176 2.426379 3.761323 11 12 13 14 15 11 H 0.000000 12 H 2.977543 0.000000 13 H 4.955079 3.761323 0.000000 14 H 4.443482 2.560021 1.808995 0.000000 15 H 3.761380 3.371002 2.977721 2.193746 0.000000 16 H 4.248178 4.442849 2.550142 2.977722 1.808995 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 -1.070860 1.206188 0.178655 2 6 0 -1.388932 0.000018 -0.414650 3 6 0 -1.071155 -1.206175 0.178709 4 6 0 1.071156 -1.206174 0.178708 5 6 0 1.388932 0.000021 -0.414650 6 6 0 1.070859 1.206189 0.178656 7 1 0 -1.275574 2.124098 -0.339761 8 1 0 -1.565047 -0.000057 -1.476586 9 1 0 1.565047 -0.000053 -1.476586 10 1 0 1.096281 1.279929 1.250036 11 1 0 1.275571 2.124100 -0.339758 12 1 0 -1.096284 1.279929 1.250035 13 1 0 -1.275070 -2.124080 -0.340031 14 1 0 -1.096872 -1.280092 1.250061 15 1 0 1.096874 -1.280093 1.250060 16 1 0 1.275072 -2.124078 -0.340034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349751 3.7571199 2.3801985 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8228036247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602800072 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305891 -0.000099742 -0.000108879 2 6 -0.000359456 0.000161433 0.000049933 3 6 0.000294761 -0.000088004 -0.000015469 4 6 -0.000068113 0.000055069 0.000295294 5 6 0.000133813 -0.000033046 -0.000372509 6 6 -0.000158355 0.000083297 0.000288701 7 1 -0.000068056 0.000020114 0.000041642 8 1 -0.000029571 -0.000033001 -0.000068595 9 1 -0.000074239 -0.000015389 -0.000030342 10 1 0.000072269 -0.000044202 -0.000049937 11 1 0.000050157 -0.000026484 -0.000059585 12 1 -0.000067975 0.000011103 0.000070170 13 1 -0.000105805 0.000022769 0.000060184 14 1 -0.000032071 0.000029888 0.000024360 15 1 0.000036448 0.000002860 -0.000034316 16 1 0.000070302 -0.000046665 -0.000090652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372509 RMS 0.000130537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114801 RMS 0.000049552 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19980 0.00569 0.01380 0.01528 0.01912 Eigenvalues --- 0.02333 0.03655 0.04020 0.05212 0.06009 Eigenvalues --- 0.06257 0.06297 0.06375 0.06541 0.07044 Eigenvalues --- 0.07475 0.07834 0.08212 0.08273 0.08659 Eigenvalues --- 0.09799 0.10112 0.10344 0.14975 0.14997 Eigenvalues --- 0.15876 0.19230 0.22431 0.34390 0.34396 Eigenvalues --- 0.34396 0.34411 0.34416 0.34416 0.34466 Eigenvalues --- 0.34498 0.34562 0.35636 0.37802 0.39912 Eigenvalues --- 0.39931 0.447521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 1 0.64506 -0.54406 -0.17869 -0.17869 0.16775 R13 D42 D4 A1 A25 1 0.16775 -0.12325 0.12324 0.11343 0.11343 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05072 0.16775 0.00010 -0.19980 2 R2 -0.58457 -0.54406 0.00000 0.00569 3 R3 0.00444 -0.00395 0.00000 0.01380 4 R4 0.00332 -0.00224 -0.00002 0.01528 5 R5 -0.05070 -0.17869 0.00000 0.01912 6 R6 0.00001 0.01697 -0.00022 0.02333 7 R7 0.58480 0.64506 0.00008 0.03655 8 R8 -0.00442 -0.00643 0.00000 0.04020 9 R9 -0.00331 -0.00173 0.00000 0.05212 10 R10 -0.05070 -0.17869 -0.00014 0.06009 11 R11 -0.00331 -0.00173 0.00000 0.06257 12 R12 -0.00443 -0.00643 0.00001 0.06297 13 R13 0.05072 0.16775 0.00000 0.06375 14 R14 0.00001 0.01697 0.00000 0.06541 15 R15 0.00332 -0.00224 -0.00005 0.07044 16 R16 0.00444 -0.00395 -0.00008 0.07475 17 A1 0.11042 0.11343 0.00000 0.07834 18 A2 -0.04408 -0.04530 0.00002 0.08212 19 A3 -0.01329 -0.01617 0.00000 0.08273 20 A4 0.04144 -0.00817 0.00000 0.08659 21 A5 -0.00225 0.04167 -0.00005 0.09799 22 A6 -0.02026 -0.01364 0.00016 0.10112 23 A7 0.00002 -0.02397 0.00022 0.10344 24 A8 -0.00720 0.00865 0.00000 0.14975 25 A9 0.00720 0.00310 -0.00001 0.14997 26 A10 -0.11056 -0.08924 0.00000 0.15876 27 A11 0.04400 0.04889 0.00000 0.19230 28 A12 0.01327 -0.00853 0.00013 0.22431 29 A13 -0.04143 0.03245 0.00000 0.34390 30 A14 0.00240 -0.03018 0.00000 0.34396 31 A15 0.02024 0.00305 0.00000 0.34396 32 A16 -0.11056 -0.08924 -0.00001 0.34411 33 A17 0.00240 -0.03018 0.00000 0.34416 34 A18 -0.04143 0.03245 0.00000 0.34416 35 A19 0.01327 -0.00853 0.00000 0.34466 36 A20 0.04400 0.04889 -0.00001 0.34498 37 A21 0.02024 0.00305 0.00000 0.34562 38 A22 0.00002 -0.02397 -0.00014 0.35636 39 A23 0.00720 0.00310 0.00000 0.37802 40 A24 -0.00720 0.00865 0.00000 0.39912 41 A25 0.11042 0.11343 -0.00008 0.39931 42 A26 -0.00225 0.04167 -0.00002 0.44752 43 A27 0.04144 -0.00817 0.000001000.00000 44 A28 -0.01329 -0.01617 0.000001000.00000 45 A29 -0.04408 -0.04530 0.000001000.00000 46 A30 -0.02026 -0.01364 0.000001000.00000 47 D1 0.05599 0.03913 0.000001000.00000 48 D2 0.05447 0.07520 0.000001000.00000 49 D3 0.16424 0.08716 0.000001000.00000 50 D4 0.16272 0.12324 0.000001000.00000 51 D5 -0.00283 -0.07273 0.000001000.00000 52 D6 -0.00435 -0.03666 0.000001000.00000 53 D7 0.00000 0.00001 0.000001000.00000 54 D8 -0.00371 -0.01382 0.000001000.00000 55 D9 0.01265 -0.00829 0.000001000.00000 56 D10 -0.01265 0.00831 0.000001000.00000 57 D11 -0.01636 -0.00552 0.000001000.00000 58 D12 0.00000 0.00001 0.000001000.00000 59 D13 0.00371 0.01384 0.000001000.00000 60 D14 0.00000 0.00001 0.000001000.00000 61 D15 0.01636 0.00553 0.000001000.00000 62 D16 0.05571 0.06332 0.000001000.00000 63 D17 0.16405 0.06246 0.000001000.00000 64 D18 -0.00305 -0.02859 0.000001000.00000 65 D19 0.05432 0.02836 0.000001000.00000 66 D20 0.16266 0.02751 0.000001000.00000 67 D21 -0.00444 -0.06354 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.00374 -0.03226 0.000001000.00000 70 D24 0.01263 -0.03209 0.000001000.00000 71 D25 -0.01263 0.03211 0.000001000.00000 72 D26 -0.01637 -0.00016 0.000001000.00000 73 D27 0.00000 0.00001 0.000001000.00000 74 D28 0.00374 0.03227 0.000001000.00000 75 D29 0.00000 0.00001 0.000001000.00000 76 D30 0.01637 0.00017 0.000001000.00000 77 D31 -0.05571 -0.06332 0.000001000.00000 78 D32 -0.05432 -0.02837 0.000001000.00000 79 D33 0.00305 0.02858 0.000001000.00000 80 D34 0.00444 0.06353 0.000001000.00000 81 D35 -0.16406 -0.06246 0.000001000.00000 82 D36 -0.16266 -0.02751 0.000001000.00000 83 D37 -0.05599 -0.03913 0.000001000.00000 84 D38 0.00283 0.07273 0.000001000.00000 85 D39 -0.16424 -0.08717 0.000001000.00000 86 D40 -0.05447 -0.07521 0.000001000.00000 87 D41 0.00435 0.03665 0.000001000.00000 88 D42 -0.16272 -0.12325 0.000001000.00000 RFO step: Lambda0=4.718436705D-08 Lambda=-3.68440598D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098415 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61030 0.00004 0.00000 0.00017 0.00017 2.61047 R2 4.04726 0.00001 0.00000 -0.00155 -0.00155 4.04571 R3 2.02934 0.00001 0.00000 0.00006 0.00006 2.02940 R4 2.02997 0.00000 0.00000 0.00000 0.00000 2.02998 R5 2.61026 -0.00007 0.00000 0.00032 0.00032 2.61058 R6 2.03418 -0.00008 0.00000 -0.00004 -0.00004 2.03414 R7 4.04838 0.00007 0.00000 -0.00224 -0.00224 4.04614 R8 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R9 2.02996 0.00000 0.00000 0.00010 0.00010 2.03006 R10 2.61026 -0.00007 0.00000 0.00032 0.00032 2.61058 R11 2.02996 0.00000 0.00000 0.00010 0.00010 2.03006 R12 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R13 2.61030 0.00004 0.00000 0.00017 0.00017 2.61047 R14 2.03418 -0.00008 0.00000 -0.00004 -0.00004 2.03414 R15 2.02997 0.00000 0.00000 0.00000 0.00000 2.02998 R16 2.02934 0.00001 0.00000 0.00006 0.00006 2.02940 A1 1.80315 0.00003 0.00000 0.00094 0.00094 1.80409 A2 2.08878 -0.00003 0.00000 -0.00049 -0.00050 2.08829 A3 2.07474 -0.00002 0.00000 -0.00003 -0.00003 2.07471 A4 1.76260 0.00008 0.00000 0.00083 0.00083 1.76343 A5 1.59447 0.00001 0.00000 0.00018 0.00018 1.59464 A6 2.00235 -0.00001 0.00000 -0.00048 -0.00048 2.00187 A7 2.12355 0.00009 0.00000 0.00018 0.00018 2.12373 A8 2.05045 -0.00006 0.00000 -0.00035 -0.00035 2.05010 A9 2.05032 -0.00005 0.00000 -0.00021 -0.00021 2.05011 A10 1.80293 0.00002 0.00000 0.00106 0.00106 1.80400 A11 2.08888 -0.00004 0.00000 -0.00035 -0.00035 2.08853 A12 2.07488 0.00000 0.00000 -0.00064 -0.00064 2.07424 A13 1.76184 0.00010 0.00000 0.00219 0.00219 1.76403 A14 1.59474 -0.00002 0.00000 0.00016 0.00016 1.59490 A15 2.00249 -0.00001 0.00000 -0.00079 -0.00079 2.00169 A16 1.80293 0.00002 0.00000 0.00106 0.00106 1.80400 A17 1.59474 -0.00002 0.00000 0.00016 0.00016 1.59490 A18 1.76184 0.00010 0.00000 0.00219 0.00219 1.76403 A19 2.07488 0.00000 0.00000 -0.00064 -0.00064 2.07424 A20 2.08888 -0.00004 0.00000 -0.00035 -0.00035 2.08853 A21 2.00249 -0.00001 0.00000 -0.00079 -0.00079 2.00169 A22 2.12355 0.00009 0.00000 0.00018 0.00018 2.12373 A23 2.05032 -0.00005 0.00000 -0.00021 -0.00021 2.05011 A24 2.05045 -0.00006 0.00000 -0.00035 -0.00035 2.05010 A25 1.80315 0.00003 0.00000 0.00094 0.00094 1.80409 A26 1.59447 0.00001 0.00000 0.00018 0.00018 1.59464 A27 1.76260 0.00008 0.00000 0.00083 0.00083 1.76343 A28 2.07474 -0.00002 0.00000 -0.00003 -0.00003 2.07471 A29 2.08878 -0.00003 0.00000 -0.00049 -0.00049 2.08829 A30 2.00235 -0.00001 0.00000 -0.00048 -0.00048 2.00187 D1 1.13321 -0.00010 0.00000 -0.00223 -0.00223 1.13098 D2 -1.63727 -0.00004 0.00000 -0.00103 -0.00103 -1.63830 D3 3.07262 0.00000 0.00000 -0.00077 -0.00077 3.07186 D4 0.30214 0.00007 0.00000 0.00043 0.00043 0.30257 D5 -0.59651 -0.00011 0.00000 -0.00299 -0.00299 -0.59950 D6 2.91619 -0.00005 0.00000 -0.00179 -0.00179 2.91440 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09665 0.00001 0.00000 -0.00017 -0.00017 -2.09683 D9 2.17034 0.00001 0.00000 0.00018 0.00018 2.17052 D10 -2.17033 -0.00001 0.00000 -0.00018 -0.00018 -2.17051 D11 2.01620 0.00000 0.00000 -0.00035 -0.00035 2.01584 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09666 -0.00001 0.00000 0.00018 0.00018 2.09684 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01619 0.00000 0.00000 0.00036 0.00036 -2.01583 D16 -1.13311 0.00010 0.00000 0.00217 0.00217 -1.13094 D17 -3.07147 -0.00003 0.00000 -0.00114 -0.00114 -3.07261 D18 0.59686 0.00008 0.00000 0.00278 0.00278 0.59964 D19 1.63741 0.00003 0.00000 0.00094 0.00094 1.63834 D20 -0.30096 -0.00009 0.00000 -0.00237 -0.00237 -0.30332 D21 -2.91581 0.00002 0.00000 0.00156 0.00155 -2.91426 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09685 -0.00001 0.00000 -0.00044 -0.00044 2.09641 D24 -2.17003 -0.00001 0.00000 -0.00095 -0.00096 -2.17099 D25 2.17004 0.00001 0.00000 0.00096 0.00096 2.17100 D26 -2.01630 0.00000 0.00000 0.00052 0.00052 -2.01578 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09685 0.00001 0.00000 0.00044 0.00044 -2.09640 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01630 0.00000 0.00000 -0.00051 -0.00051 2.01579 D31 1.13310 -0.00010 0.00000 -0.00217 -0.00217 1.13094 D32 -1.63741 -0.00003 0.00000 -0.00094 -0.00094 -1.63835 D33 -0.59686 -0.00008 0.00000 -0.00278 -0.00278 -0.59964 D34 2.91581 -0.00002 0.00000 -0.00156 -0.00156 2.91426 D35 3.07147 0.00003 0.00000 0.00114 0.00114 3.07260 D36 0.30096 0.00009 0.00000 0.00237 0.00237 0.30332 D37 -1.13321 0.00010 0.00000 0.00223 0.00223 -1.13099 D38 0.59651 0.00011 0.00000 0.00299 0.00299 0.59950 D39 -3.07263 0.00000 0.00000 0.00076 0.00076 -3.07186 D40 1.63727 0.00004 0.00000 0.00103 0.00103 1.63830 D41 -2.91619 0.00005 0.00000 0.00179 0.00179 -2.91440 D42 -0.30214 -0.00007 0.00000 -0.00044 -0.00043 -0.30257 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004064 0.001800 NO RMS Displacement 0.000984 0.001200 YES Predicted change in Energy=-1.818851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298731 -2.164581 1.469923 2 6 0 -1.026334 -0.827476 1.684915 3 6 0 -1.096116 0.100470 0.663899 4 6 0 0.461776 -0.513772 -0.670302 5 6 0 0.996125 -1.624890 -0.047151 6 6 0 0.258993 -2.778759 0.135858 7 1 0 -1.172268 -2.868083 2.271408 8 1 0 -0.432605 -0.574085 2.546288 9 1 0 1.848069 -1.473310 0.593083 10 1 0 -0.458025 -3.060418 -0.612805 11 1 0 0.684640 -3.600226 0.681113 12 1 0 -2.053023 -2.431548 0.753183 13 1 0 -0.816248 1.120019 0.852263 14 1 0 -1.838166 -0.026893 -0.102377 15 1 0 -0.242596 -0.655986 -1.468846 16 1 0 1.041752 0.387451 -0.738949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381402 0.000000 3 C 2.412713 1.381458 0.000000 4 C 3.225697 2.803557 2.141125 0.000000 5 C 2.803417 2.779615 2.803557 1.381459 0.000000 6 C 2.140899 2.803417 3.225695 2.412713 1.381402 7 H 1.073911 2.128226 3.376713 4.106889 3.409278 8 H 2.106755 1.076422 2.106813 3.339162 3.141876 9 H 3.339020 3.141876 3.339165 2.106813 1.076422 10 H 2.418071 3.254001 3.468191 2.708274 2.120203 11 H 2.572364 3.409280 4.106889 3.376713 2.128226 12 H 1.074217 2.120203 2.708275 3.468197 3.254003 13 H 3.376816 2.128422 1.073912 2.573096 3.410009 14 H 2.707919 2.120004 1.074262 2.418538 3.254205 15 H 3.468089 3.254207 2.418537 1.074262 2.120005 16 H 4.107292 3.410007 2.573096 1.073912 2.128422 6 7 8 9 10 6 C 0.000000 7 H 2.572365 0.000000 8 H 3.339022 2.425920 0.000000 9 H 2.106755 3.726204 3.134499 0.000000 10 H 1.074217 2.977553 4.020245 3.048138 0.000000 11 H 1.073911 2.552093 3.726211 2.425921 1.808673 12 H 2.418070 1.808673 3.048138 4.020245 2.192127 13 H 4.107292 4.248020 2.426291 3.727077 4.444187 14 H 3.468083 3.761733 3.048024 4.020462 3.371587 15 H 2.707920 4.443777 4.020461 3.048024 2.561349 16 H 3.376816 4.956071 3.727072 2.426291 3.762053 11 12 13 14 15 11 H 0.000000 12 H 2.977549 0.000000 13 H 4.956074 3.762054 0.000000 14 H 4.443773 2.561349 1.808608 0.000000 15 H 3.761733 3.371598 2.978391 2.192906 0.000000 16 H 4.248020 4.444192 2.553581 2.978395 1.808608 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 -1.070452 1.206321 0.178458 2 6 0 -1.389808 0.000030 -0.414117 3 6 0 -1.070560 -1.206392 0.178382 4 6 0 1.070564 -1.206389 0.178379 5 6 0 1.389808 0.000035 -0.414117 6 6 0 1.070447 1.206323 0.178461 7 1 0 -1.276049 2.123927 -0.340207 8 1 0 -1.567250 0.000089 -1.475813 9 1 0 1.567249 0.000098 -1.475813 10 1 0 1.096060 1.280815 1.249786 11 1 0 1.276044 2.123933 -0.340200 12 1 0 -1.096067 1.280816 1.249783 13 1 0 -1.276788 -2.124093 -0.339868 14 1 0 -1.096450 -1.280533 1.249770 15 1 0 1.096457 -1.280534 1.249766 16 1 0 1.276793 -2.124088 -0.339875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348242 3.7569185 2.3795825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8117577265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602802185 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126672 -0.000004718 -0.000015504 2 6 -0.000081338 0.000044522 0.000000352 3 6 0.000053012 -0.000077525 -0.000046046 4 6 -0.000077255 -0.000026159 0.000065515 5 6 0.000023680 0.000003125 -0.000089594 6 6 -0.000023464 0.000054479 0.000113067 7 1 -0.000030424 0.000005818 0.000020490 8 1 -0.000009571 -0.000018425 -0.000048279 9 1 -0.000050901 -0.000002129 -0.000012887 10 1 0.000020571 -0.000001024 -0.000028134 11 1 0.000022798 -0.000015136 -0.000025051 12 1 -0.000027124 0.000017814 0.000012708 13 1 0.000017862 -0.000002689 0.000022458 14 1 0.000012514 0.000010919 0.000001063 15 1 0.000004774 0.000013949 0.000007702 16 1 0.000018194 -0.000002819 0.000022141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126672 RMS 0.000041986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079450 RMS 0.000020458 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19876 0.00568 0.01378 0.01453 0.01726 Eigenvalues --- 0.01912 0.03530 0.04021 0.05213 0.06125 Eigenvalues --- 0.06255 0.06257 0.06380 0.06547 0.07116 Eigenvalues --- 0.07533 0.07829 0.08216 0.08275 0.08663 Eigenvalues --- 0.09780 0.10214 0.10363 0.14970 0.14991 Eigenvalues --- 0.15891 0.19240 0.22473 0.34391 0.34396 Eigenvalues --- 0.34396 0.34410 0.34416 0.34416 0.34470 Eigenvalues --- 0.34504 0.34562 0.35613 0.37803 0.39886 Eigenvalues --- 0.39915 0.448661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.62953 -0.55925 -0.17672 -0.17672 0.17016 R1 D4 D42 A25 A1 1 0.17016 0.12628 -0.12628 0.11172 0.11172 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05070 0.17016 -0.00004 -0.19876 2 R2 -0.58476 -0.55925 0.00000 0.00568 3 R3 0.00443 -0.00385 0.00000 0.01378 4 R4 0.00331 -0.00177 -0.00004 0.01453 5 R5 -0.05070 -0.17672 -0.00006 0.01726 6 R6 0.00000 0.01756 0.00000 0.01912 7 R7 0.58472 0.62953 -0.00001 0.03530 8 R8 -0.00443 -0.00639 0.00000 0.04021 9 R9 -0.00331 -0.00148 0.00000 0.05213 10 R10 -0.05070 -0.17672 -0.00002 0.06125 11 R11 -0.00331 -0.00148 -0.00006 0.06255 12 R12 -0.00443 -0.00639 0.00000 0.06257 13 R13 0.05070 0.17016 0.00000 0.06380 14 R14 0.00000 0.01756 0.00000 0.06547 15 R15 0.00331 -0.00177 0.00001 0.07116 16 R16 0.00443 -0.00385 0.00001 0.07533 17 A1 0.11051 0.11172 0.00000 0.07829 18 A2 -0.04425 -0.04365 -0.00002 0.08216 19 A3 -0.01339 -0.01862 0.00000 0.08275 20 A4 0.04149 -0.01199 0.00000 0.08663 21 A5 -0.00236 0.04828 -0.00004 0.09780 22 A6 -0.02033 -0.01362 -0.00002 0.10214 23 A7 -0.00001 -0.02955 0.00007 0.10363 24 A8 -0.00716 0.01141 0.00000 0.14970 25 A9 0.00716 0.00507 0.00000 0.14991 26 A10 -0.11049 -0.09074 0.00000 0.15891 27 A11 0.04432 0.04849 0.00000 0.19240 28 A12 0.01342 -0.00770 0.00007 0.22473 29 A13 -0.04147 0.02171 0.00001 0.34391 30 A14 0.00231 -0.02011 0.00000 0.34396 31 A15 0.02037 0.00435 0.00000 0.34396 32 A16 -0.11049 -0.09074 0.00000 0.34410 33 A17 0.00231 -0.02011 0.00000 0.34416 34 A18 -0.04147 0.02171 0.00000 0.34416 35 A19 0.01342 -0.00770 0.00001 0.34470 36 A20 0.04432 0.04849 0.00000 0.34504 37 A21 0.02037 0.00435 0.00000 0.34562 38 A22 -0.00001 -0.02955 -0.00008 0.35613 39 A23 0.00716 0.00507 0.00000 0.37803 40 A24 -0.00716 0.01141 -0.00004 0.39886 41 A25 0.11051 0.11172 0.00000 0.39915 42 A26 -0.00236 0.04828 -0.00008 0.44866 43 A27 0.04149 -0.01199 0.000001000.00000 44 A28 -0.01339 -0.01862 0.000001000.00000 45 A29 -0.04425 -0.04365 0.000001000.00000 46 A30 -0.02033 -0.01362 0.000001000.00000 47 D1 0.05577 0.04549 0.000001000.00000 48 D2 0.05433 0.08346 0.000001000.00000 49 D3 0.16405 0.08831 0.000001000.00000 50 D4 0.16260 0.12628 0.000001000.00000 51 D5 -0.00296 -0.07243 0.000001000.00000 52 D6 -0.00440 -0.03446 0.000001000.00000 53 D7 0.00000 -0.00001 0.000001000.00000 54 D8 -0.00368 -0.01305 0.000001000.00000 55 D9 0.01276 -0.00863 0.000001000.00000 56 D10 -0.01276 0.00862 0.000001000.00000 57 D11 -0.01644 -0.00443 0.000001000.00000 58 D12 0.00000 -0.00001 0.000001000.00000 59 D13 0.00368 0.01304 0.000001000.00000 60 D14 0.00000 -0.00001 0.000001000.00000 61 D15 0.01644 0.00442 0.000001000.00000 62 D16 0.05580 0.05673 0.000001000.00000 63 D17 0.16407 0.07042 0.000001000.00000 64 D18 -0.00291 -0.02380 0.000001000.00000 65 D19 0.05434 0.02005 0.000001000.00000 66 D20 0.16261 0.03374 0.000001000.00000 67 D21 -0.00437 -0.06048 0.000001000.00000 68 D22 0.00000 -0.00001 0.000001000.00000 69 D23 -0.00367 -0.02885 0.000001000.00000 70 D24 0.01278 -0.02637 0.000001000.00000 71 D25 -0.01278 0.02636 0.000001000.00000 72 D26 -0.01644 -0.00249 0.000001000.00000 73 D27 0.00000 -0.00001 0.000001000.00000 74 D28 0.00367 0.02884 0.000001000.00000 75 D29 0.00000 -0.00001 0.000001000.00000 76 D30 0.01644 0.00247 0.000001000.00000 77 D31 -0.05580 -0.05672 0.000001000.00000 78 D32 -0.05434 -0.02004 0.000001000.00000 79 D33 0.00291 0.02381 0.000001000.00000 80 D34 0.00437 0.06049 0.000001000.00000 81 D35 -0.16408 -0.07042 0.000001000.00000 82 D36 -0.16261 -0.03374 0.000001000.00000 83 D37 -0.05577 -0.04548 0.000001000.00000 84 D38 0.00296 0.07243 0.000001000.00000 85 D39 -0.16405 -0.08831 0.000001000.00000 86 D40 -0.05433 -0.08345 0.000001000.00000 87 D41 0.00440 0.03446 0.000001000.00000 88 D42 -0.16260 -0.12628 0.000001000.00000 RFO step: Lambda0=6.568428440D-09 Lambda=-5.26541538D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027852 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 -0.00004 0.00000 0.00006 0.00006 2.61053 R2 4.04571 -0.00001 0.00000 -0.00177 -0.00177 4.04394 R3 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R4 2.02998 0.00001 0.00000 0.00004 0.00004 2.03001 R5 2.61058 -0.00005 0.00000 -0.00004 -0.00004 2.61054 R6 2.03414 -0.00005 0.00000 -0.00010 -0.00010 2.03404 R7 4.04614 -0.00008 0.00000 -0.00204 -0.00204 4.04410 R8 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R9 2.03006 -0.00001 0.00000 0.00000 0.00000 2.03006 R10 2.61058 -0.00005 0.00000 -0.00004 -0.00004 2.61054 R11 2.03006 -0.00001 0.00000 0.00000 0.00000 2.03006 R12 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R13 2.61047 -0.00004 0.00000 0.00006 0.00006 2.61053 R14 2.03414 -0.00005 0.00000 -0.00010 -0.00010 2.03404 R15 2.02998 0.00001 0.00000 0.00004 0.00004 2.03001 R16 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 A1 1.80409 -0.00001 0.00000 0.00034 0.00034 1.80443 A2 2.08829 0.00000 0.00000 -0.00013 -0.00013 2.08816 A3 2.07471 -0.00002 0.00000 -0.00031 -0.00031 2.07440 A4 1.76343 0.00003 0.00000 0.00049 0.00049 1.76392 A5 1.59464 0.00002 0.00000 0.00039 0.00039 1.59504 A6 2.00187 0.00000 0.00000 -0.00019 -0.00019 2.00168 A7 2.12373 0.00003 0.00000 -0.00006 -0.00006 2.12367 A8 2.05010 -0.00002 0.00000 -0.00013 -0.00013 2.04996 A9 2.05011 -0.00002 0.00000 -0.00014 -0.00014 2.04997 A10 1.80400 0.00001 0.00000 0.00040 0.00040 1.80440 A11 2.08853 -0.00002 0.00000 -0.00034 -0.00034 2.08819 A12 2.07424 0.00002 0.00000 0.00002 0.00002 2.07426 A13 1.76403 0.00000 0.00000 0.00016 0.00016 1.76419 A14 1.59490 -0.00001 0.00000 0.00029 0.00029 1.59519 A15 2.00169 0.00001 0.00000 -0.00011 -0.00011 2.00158 A16 1.80400 0.00001 0.00000 0.00040 0.00040 1.80440 A17 1.59490 -0.00001 0.00000 0.00029 0.00029 1.59519 A18 1.76403 0.00000 0.00000 0.00016 0.00016 1.76419 A19 2.07424 0.00002 0.00000 0.00002 0.00002 2.07426 A20 2.08853 -0.00002 0.00000 -0.00034 -0.00034 2.08819 A21 2.00169 0.00001 0.00000 -0.00011 -0.00011 2.00158 A22 2.12373 0.00003 0.00000 -0.00006 -0.00006 2.12367 A23 2.05011 -0.00002 0.00000 -0.00014 -0.00014 2.04997 A24 2.05010 -0.00002 0.00000 -0.00013 -0.00013 2.04996 A25 1.80409 -0.00001 0.00000 0.00034 0.00034 1.80443 A26 1.59464 0.00002 0.00000 0.00039 0.00039 1.59504 A27 1.76343 0.00003 0.00000 0.00049 0.00049 1.76392 A28 2.07471 -0.00002 0.00000 -0.00031 -0.00031 2.07440 A29 2.08829 0.00000 0.00000 -0.00013 -0.00013 2.08816 A30 2.00187 0.00000 0.00000 -0.00019 -0.00019 2.00168 D1 1.13098 -0.00002 0.00000 -0.00075 -0.00075 1.13023 D2 -1.63830 0.00000 0.00000 0.00029 0.00029 -1.63801 D3 3.07186 0.00001 0.00000 0.00003 0.00003 3.07189 D4 0.30257 0.00003 0.00000 0.00107 0.00107 0.30364 D5 -0.59950 -0.00003 0.00000 -0.00132 -0.00132 -0.60082 D6 2.91440 -0.00001 0.00000 -0.00028 -0.00028 2.91412 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09683 0.00001 0.00000 0.00015 0.00015 -2.09668 D9 2.17052 0.00001 0.00000 0.00020 0.00020 2.17072 D10 -2.17051 -0.00001 0.00000 -0.00020 -0.00020 -2.17071 D11 2.01584 0.00001 0.00000 -0.00005 -0.00005 2.01579 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00001 0.00000 -0.00015 -0.00015 2.09668 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01583 -0.00001 0.00000 0.00005 0.00005 -2.01579 D16 -1.13094 0.00001 0.00000 0.00072 0.00072 -1.13022 D17 -3.07261 0.00002 0.00000 0.00040 0.00040 -3.07221 D18 0.59964 0.00001 0.00000 0.00131 0.00131 0.60095 D19 1.63834 -0.00001 0.00000 -0.00032 -0.00032 1.63803 D20 -0.30332 0.00000 0.00000 -0.00064 -0.00064 -0.30396 D21 -2.91426 -0.00001 0.00000 0.00027 0.00027 -2.91399 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09641 0.00002 0.00000 0.00017 0.00017 2.09658 D24 -2.17099 0.00002 0.00000 0.00014 0.00014 -2.17085 D25 2.17100 -0.00002 0.00000 -0.00014 -0.00014 2.17085 D26 -2.01578 0.00000 0.00000 0.00002 0.00002 -2.01576 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09640 -0.00002 0.00000 -0.00017 -0.00017 -2.09657 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01579 0.00000 0.00000 -0.00003 -0.00003 2.01576 D31 1.13094 -0.00001 0.00000 -0.00072 -0.00072 1.13022 D32 -1.63835 0.00001 0.00000 0.00032 0.00032 -1.63803 D33 -0.59964 -0.00001 0.00000 -0.00131 -0.00131 -0.60095 D34 2.91426 0.00001 0.00000 -0.00027 -0.00027 2.91398 D35 3.07260 -0.00002 0.00000 -0.00040 -0.00040 3.07221 D36 0.30332 0.00000 0.00000 0.00064 0.00064 0.30396 D37 -1.13099 0.00002 0.00000 0.00075 0.00075 -1.13024 D38 0.59950 0.00003 0.00000 0.00132 0.00132 0.60081 D39 -3.07186 -0.00001 0.00000 -0.00003 -0.00003 -3.07189 D40 1.63830 0.00000 0.00000 -0.00029 -0.00029 1.63801 D41 -2.91440 0.00001 0.00000 0.00028 0.00028 -2.91412 D42 -0.30257 -0.00003 0.00000 -0.00107 -0.00107 -0.30365 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000785 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-2.599795D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3415 1.5077 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1409 3.415 1.5549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0863 1.1006 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0883 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5077 1.3415 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0922 1.0922 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1411 1.5549 3.415 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.0739 1.1006 1.0863 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0989 1.0883 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5077 1.3415 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 1.0989 1.0883 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.1006 1.0863 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3415 1.5077 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0922 1.0922 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0883 1.0989 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0863 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3668 60.1225 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6502 121.8733 112.8888 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8721 121.7011 113.1216 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0373 98.1342 111.3488 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3663 112.7151 112.7944 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6988 116.4253 106.7749 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6809 125.2677 125.2677 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4619 119.0897 115.6412 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4626 115.6411 119.0897 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3614 100.0 60.1222 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6639 112.8888 121.8733 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8454 113.1215 121.7012 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0715 111.3488 98.134 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.381 112.7943 112.7155 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6885 106.775 116.4252 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3614 100.0 60.1225 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.381 112.7944 112.7151 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0716 111.3488 98.1342 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8455 113.1216 121.7011 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6639 112.8888 121.8733 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6885 106.7749 116.4253 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6809 125.2677 125.2677 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4626 115.6412 119.0897 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4619 119.0897 115.6411 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3668 60.1222 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3663 112.7154 112.7943 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0372 98.134 111.3488 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8721 121.7012 113.1215 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6502 121.8733 112.8888 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6988 116.4252 106.775 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.8006 99.2649 119.6598 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8679 -80.2715 -59.8909 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0045 179.7635 -121.9354 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3361 0.2271 58.5139 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3488 -0.4414 -0.5422 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9827 -179.9779 179.9071 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0002 -0.0001 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1395 -114.6135 -120.4389 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3615 122.2122 119.5354 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3611 -122.2123 -119.5354 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4992 123.1743 120.0257 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0002 0.0 0.0001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1399 114.6135 120.4391 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0002 0.0 0.0001 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4988 -123.1742 -120.0255 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7981 -119.6593 -99.2653 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0474 121.936 -179.7634 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3569 0.5427 0.4413 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8702 59.8914 80.2712 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3791 -58.5133 -0.2269 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9748 -179.9066 179.9778 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0002 0.0 -0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1155 120.439 114.6135 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3886 -119.5354 -122.2122 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.389 119.5354 122.2123 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4958 -120.0255 -123.1742 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0002 0.0 0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1151 -120.439 -114.6135 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0002 0.0001 0.0001 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4962 120.0256 123.1743 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7979 119.6598 99.2649 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8704 -59.8909 -80.2715 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3571 -0.5422 -0.4414 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9747 179.9071 -179.9779 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0473 -121.9354 179.7635 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.379 58.5139 0.2271 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.8008 -99.2653 -119.6593 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3487 0.4413 0.5427 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0047 -179.7634 121.936 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8677 80.2712 59.8914 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9829 179.9778 -179.9066 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3362 -0.2269 -58.5133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298731 -2.164581 1.469923 2 6 0 -1.026334 -0.827476 1.684915 3 6 0 -1.096116 0.100470 0.663899 4 6 0 0.461776 -0.513772 -0.670302 5 6 0 0.996125 -1.624890 -0.047151 6 6 0 0.258993 -2.778759 0.135858 7 1 0 -1.172268 -2.868083 2.271408 8 1 0 -0.432605 -0.574085 2.546288 9 1 0 1.848069 -1.473310 0.593083 10 1 0 -0.458025 -3.060418 -0.612805 11 1 0 0.684640 -3.600226 0.681113 12 1 0 -2.053023 -2.431548 0.753183 13 1 0 -0.816248 1.120019 0.852263 14 1 0 -1.838166 -0.026893 -0.102377 15 1 0 -0.242596 -0.655986 -1.468846 16 1 0 1.041752 0.387451 -0.738949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381402 0.000000 3 C 2.412713 1.381458 0.000000 4 C 3.225697 2.803557 2.141125 0.000000 5 C 2.803417 2.779615 2.803557 1.381459 0.000000 6 C 2.140899 2.803417 3.225695 2.412713 1.381402 7 H 1.073911 2.128226 3.376713 4.106889 3.409278 8 H 2.106755 1.076422 2.106813 3.339162 3.141876 9 H 3.339020 3.141876 3.339165 2.106813 1.076422 10 H 2.418071 3.254001 3.468191 2.708274 2.120203 11 H 2.572364 3.409280 4.106889 3.376713 2.128226 12 H 1.074217 2.120203 2.708275 3.468197 3.254003 13 H 3.376816 2.128422 1.073912 2.573096 3.410009 14 H 2.707919 2.120004 1.074262 2.418538 3.254205 15 H 3.468089 3.254207 2.418537 1.074262 2.120005 16 H 4.107292 3.410007 2.573096 1.073912 2.128422 6 7 8 9 10 6 C 0.000000 7 H 2.572365 0.000000 8 H 3.339022 2.425920 0.000000 9 H 2.106755 3.726204 3.134499 0.000000 10 H 1.074217 2.977553 4.020245 3.048138 0.000000 11 H 1.073911 2.552093 3.726211 2.425921 1.808673 12 H 2.418070 1.808673 3.048138 4.020245 2.192127 13 H 4.107292 4.248020 2.426291 3.727077 4.444187 14 H 3.468083 3.761733 3.048024 4.020462 3.371587 15 H 2.707920 4.443777 4.020461 3.048024 2.561349 16 H 3.376816 4.956071 3.727072 2.426291 3.762053 11 12 13 14 15 11 H 0.000000 12 H 2.977549 0.000000 13 H 4.956074 3.762054 0.000000 14 H 4.443773 2.561349 1.808608 0.000000 15 H 3.761733 3.371598 2.978391 2.192906 0.000000 16 H 4.248020 4.444192 2.553581 2.978395 1.808608 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 -1.070452 1.206321 0.178458 2 6 0 -1.389808 0.000030 -0.414117 3 6 0 -1.070560 -1.206392 0.178382 4 6 0 1.070564 -1.206389 0.178379 5 6 0 1.389808 0.000035 -0.414117 6 6 0 1.070447 1.206323 0.178461 7 1 0 -1.276049 2.123927 -0.340207 8 1 0 -1.567250 0.000089 -1.475813 9 1 0 1.567249 0.000098 -1.475813 10 1 0 1.096060 1.280815 1.249786 11 1 0 1.276044 2.123933 -0.340200 12 1 0 -1.096067 1.280816 1.249783 13 1 0 -1.276788 -2.124093 -0.339868 14 1 0 -1.096450 -1.280533 1.249770 15 1 0 1.096457 -1.280534 1.249766 16 1 0 1.276793 -2.124088 -0.339875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348242 3.7569185 2.3795825 ********************************************************************** 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 -11.16863 -11.16835 -11.15182 Alpha occ. eigenvalues -- -11.15092 -1.09232 -1.03911 -0.94459 -0.87854 Alpha occ. eigenvalues -- -0.77580 -0.72509 -0.66471 -0.62744 -0.61201 Alpha occ. eigenvalues -- -0.56353 -0.54064 -0.52283 -0.50449 -0.48516 Alpha occ. eigenvalues -- -0.47667 -0.31324 -0.29224 Alpha virt. eigenvalues -- 0.14579 0.17041 0.26441 0.28738 0.30579 Alpha virt. eigenvalues -- 0.31835 0.34061 0.35703 0.37638 0.38680 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43023 0.48115 0.53563 Alpha virt. eigenvalues -- 0.59312 0.63302 0.84102 0.87169 0.96814 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00482 1.01016 1.07033 Alpha virt. eigenvalues -- 1.08296 1.09460 1.12969 1.16182 1.18638 Alpha virt. eigenvalues -- 1.25694 1.25800 1.31742 1.32590 1.32653 Alpha virt. eigenvalues -- 1.36841 1.37292 1.37379 1.40834 1.41336 Alpha virt. eigenvalues -- 1.43860 1.46711 1.47403 1.61219 1.78588 Alpha virt. eigenvalues -- 1.84862 1.86607 1.97367 2.11070 2.63439 Alpha virt. eigenvalues -- 2.69548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341852 0.439289 -0.105810 -0.019992 -0.032928 0.081121 2 C 0.439289 5.281902 0.439220 -0.032913 -0.085955 -0.032928 3 C -0.105810 0.439220 5.341644 0.081282 -0.032913 -0.019992 4 C -0.019992 -0.032913 0.081282 5.341644 0.439220 -0.105810 5 C -0.032928 -0.085955 -0.032913 0.439220 5.281902 0.439289 6 C 0.081121 -0.032928 -0.019992 -0.105810 0.439289 5.341852 7 H 0.392462 -0.044234 0.003245 0.000120 0.000417 -0.009475 8 H -0.043426 0.407729 -0.043416 0.000472 -0.000293 0.000473 9 H 0.000473 -0.000293 0.000472 -0.043416 0.407729 -0.043426 10 H -0.016246 -0.000075 0.000332 0.000912 -0.054288 0.395213 11 H -0.009475 0.000417 0.000120 0.003245 -0.044234 0.392462 12 H 0.395213 -0.054288 0.000912 0.000332 -0.000075 -0.016246 13 H 0.003243 -0.044204 0.392458 -0.009459 0.000415 0.000120 14 H 0.000910 -0.054344 0.395202 -0.016228 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016228 0.395202 -0.054344 0.000910 16 H 0.000120 0.000415 -0.009459 0.392458 -0.044204 0.003243 7 8 9 10 11 12 1 C 0.392462 -0.043426 0.000473 -0.016246 -0.009475 0.395213 2 C -0.044234 0.407729 -0.000293 -0.000075 0.000417 -0.054288 3 C 0.003245 -0.043416 0.000472 0.000332 0.000120 0.000912 4 C 0.000120 0.000472 -0.043416 0.000912 0.003245 0.000332 5 C 0.000417 -0.000293 0.407729 -0.054288 -0.044234 -0.000075 6 C -0.009475 0.000473 -0.043426 0.395213 0.392462 -0.016246 7 H 0.468301 -0.002364 -0.000007 0.000225 -0.000080 -0.023474 8 H -0.002364 0.469633 0.000042 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000042 0.469633 0.002370 -0.002364 -0.000006 10 H 0.000225 -0.000006 0.002370 0.477342 -0.023474 -0.001569 11 H -0.000080 -0.000007 -0.002364 -0.023474 0.468301 0.000225 12 H -0.023474 0.002370 -0.000006 -0.001569 0.000225 0.477342 13 H -0.000058 -0.002363 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000028 0.002372 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002372 0.001745 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002363 -0.000029 -0.000058 -0.000004 13 14 15 16 1 C 0.003243 0.000910 0.000332 0.000120 2 C -0.044204 -0.054344 -0.000075 0.000415 3 C 0.392458 0.395202 -0.016228 -0.009459 4 C -0.009459 -0.016228 0.395202 0.392458 5 C 0.000415 -0.000075 -0.054344 -0.044204 6 C 0.000120 0.000332 0.000910 0.003243 7 H -0.000058 -0.000028 -0.000004 -0.000001 8 H -0.002363 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002363 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000028 -0.000058 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468305 -0.023487 0.000225 -0.000078 14 H -0.023487 0.477455 -0.001564 0.000225 15 H 0.000225 -0.001564 0.477455 -0.023487 16 H -0.000078 0.000225 -0.023487 0.468305 Mulliken charges: 1 1 C -0.427137 2 C -0.219663 3 C -0.427066 4 C -0.427066 5 C -0.219663 6 C -0.427137 7 H 0.214957 8 H 0.208798 9 H 0.208798 10 H 0.217620 11 H 0.214957 12 H 0.217621 13 H 0.214925 14 H 0.217566 15 H 0.217566 16 H 0.214925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005440 2 C -0.010865 3 C 0.005425 4 C 0.005425 5 C -0.010865 6 C 0.005440 Electronic spatial extent (au): = 587.9121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8219 YY= -35.7142 ZZ= -36.1416 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1783 ZZ= 2.7510 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0006 ZZZ= 1.4115 XYY= 0.0000 XXY= -0.0083 XXZ= -2.2519 XZZ= 0.0000 YZZ= 0.0040 YYZ= -1.4208 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3593 YYYY= -307.7328 ZZZZ= -89.1514 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0006 ZZZX= 0.0000 ZZZY= 0.0026 XXYY= -116.4991 XXZZ= -76.0234 YYZZ= -68.2363 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288117577265D+02 E-N=-9.959684614452D+02 KE= 2.312125777395D+02 1\1\GINC-DYN1183-30\FTS\RHF\3-21G\C6H10\PG1910\11-Feb-2014\0\\# opt=qs t2 freq hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,-1.2987 312049,-2.1645812383,1.4699229297\C,-1.0263335239,-0.827476366,1.68491 54127\C,-1.0961163226,0.1004697227,0.663899268\C,0.4617763551,-0.51377 19967,-0.6703018763\C,0.9961251694,-1.6248896236,-0.047151249\C,0.2589 930437,-2.7787593772,0.1358578587\H,-1.1722680194,-2.8680828283,2.2714 079606\H,-0.4326046021,-0.5740850456,2.5462880612\H,1.8480685633,-1.47 33096192,0.5930830737\H,-0.4580250713,-3.060418146,-0.6128051836\H,0.6 846397144,-3.6002262943,0.681112552\H,-2.0530229189,-2.431547711,0.753 1831717\H,-0.8162476047,1.1200185554,0.8522632853\H,-1.8381662177,-0.0 268932125,-0.1023766843\H,-0.2425964624,-0.6559863469,-1.4688456694\H, 1.0417521519,0.3874510275,-0.7389493312\\Version=EM64M-G09RevD.01\Stat e=1-A\HF=-231.6028022\RMSD=2.343e-09\RMSF=4.199e-05\Dipole=-0.0424021, -0.0121299,-0.0439267\Quadrupole=-1.3690393,1.7942293,-0.42519,1.37221 78,2.9170795,-1.2532542\PG=C01 [X(C6H10)]\\@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 1 minutes 53.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 14:15:04 2014. 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=1,140=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: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2987312049,-2.1645812383,1.4699229297 C,0,-1.0263335239,-0.827476366,1.6849154127 C,0,-1.0961163226,0.1004697227,0.663899268 C,0,0.4617763551,-0.5137719967,-0.6703018763 C,0,0.9961251694,-1.6248896236,-0.047151249 C,0,0.2589930437,-2.7787593772,0.1358578587 H,0,-1.1722680194,-2.8680828283,2.2714079606 H,0,-0.4326046021,-0.5740850456,2.5462880612 H,0,1.8480685633,-1.4733096192,0.5930830737 H,0,-0.4580250713,-3.060418146,-0.6128051836 H,0,0.6846397144,-3.6002262943,0.681112552 H,0,-2.0530229189,-2.431547711,0.7531831717 H,0,-0.8162476047,1.1200185554,0.8522632853 H,0,-1.8381662177,-0.0268932125,-0.1023766843 H,0,-0.2425964624,-0.6559863469,-1.4688456694 H,0,1.0417521519,0.3874510275,-0.7389493312 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) 2.1409 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) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1411 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 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) 103.3668 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6502 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8721 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0373 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3663 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6988 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6809 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4619 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4626 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3614 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6639 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8454 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0715 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.381 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6885 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3614 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.381 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0716 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8455 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6639 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6885 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6809 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4626 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4619 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3668 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3663 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0372 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8721 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6502 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6988 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8006 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8679 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0045 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3361 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3488 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9827 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1395 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3615 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3611 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4992 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0002 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1399 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0002 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4988 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7981 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0474 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3569 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8702 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3791 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9748 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0002 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1155 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3886 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.389 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4958 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0002 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1151 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0002 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4962 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7979 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8704 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3571 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9747 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0473 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.379 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.8008 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3487 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0047 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8677 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9829 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3362 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298731 -2.164581 1.469923 2 6 0 -1.026334 -0.827476 1.684915 3 6 0 -1.096116 0.100470 0.663899 4 6 0 0.461776 -0.513772 -0.670302 5 6 0 0.996125 -1.624890 -0.047151 6 6 0 0.258993 -2.778759 0.135858 7 1 0 -1.172268 -2.868083 2.271408 8 1 0 -0.432605 -0.574085 2.546288 9 1 0 1.848069 -1.473310 0.593083 10 1 0 -0.458025 -3.060418 -0.612805 11 1 0 0.684640 -3.600226 0.681113 12 1 0 -2.053023 -2.431548 0.753183 13 1 0 -0.816248 1.120019 0.852263 14 1 0 -1.838166 -0.026893 -0.102377 15 1 0 -0.242596 -0.655986 -1.468846 16 1 0 1.041752 0.387451 -0.738949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381402 0.000000 3 C 2.412713 1.381458 0.000000 4 C 3.225697 2.803557 2.141125 0.000000 5 C 2.803417 2.779615 2.803557 1.381459 0.000000 6 C 2.140899 2.803417 3.225695 2.412713 1.381402 7 H 1.073911 2.128226 3.376713 4.106889 3.409278 8 H 2.106755 1.076422 2.106813 3.339162 3.141876 9 H 3.339020 3.141876 3.339165 2.106813 1.076422 10 H 2.418071 3.254001 3.468191 2.708274 2.120203 11 H 2.572364 3.409280 4.106889 3.376713 2.128226 12 H 1.074217 2.120203 2.708275 3.468197 3.254003 13 H 3.376816 2.128422 1.073912 2.573096 3.410009 14 H 2.707919 2.120004 1.074262 2.418538 3.254205 15 H 3.468089 3.254207 2.418537 1.074262 2.120005 16 H 4.107292 3.410007 2.573096 1.073912 2.128422 6 7 8 9 10 6 C 0.000000 7 H 2.572365 0.000000 8 H 3.339022 2.425920 0.000000 9 H 2.106755 3.726204 3.134499 0.000000 10 H 1.074217 2.977553 4.020245 3.048138 0.000000 11 H 1.073911 2.552093 3.726211 2.425921 1.808673 12 H 2.418070 1.808673 3.048138 4.020245 2.192127 13 H 4.107292 4.248020 2.426291 3.727077 4.444187 14 H 3.468083 3.761733 3.048024 4.020462 3.371587 15 H 2.707920 4.443777 4.020461 3.048024 2.561349 16 H 3.376816 4.956071 3.727072 2.426291 3.762053 11 12 13 14 15 11 H 0.000000 12 H 2.977549 0.000000 13 H 4.956074 3.762054 0.000000 14 H 4.443773 2.561349 1.808608 0.000000 15 H 3.761733 3.371598 2.978391 2.192906 0.000000 16 H 4.248020 4.444192 2.553581 2.978395 1.808608 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 -1.070452 1.206321 0.178458 2 6 0 -1.389808 0.000030 -0.414117 3 6 0 -1.070560 -1.206392 0.178382 4 6 0 1.070564 -1.206389 0.178379 5 6 0 1.389808 0.000035 -0.414117 6 6 0 1.070447 1.206323 0.178461 7 1 0 -1.276049 2.123927 -0.340207 8 1 0 -1.567250 0.000089 -1.475813 9 1 0 1.567249 0.000098 -1.475813 10 1 0 1.096060 1.280815 1.249786 11 1 0 1.276044 2.123933 -0.340200 12 1 0 -1.096067 1.280816 1.249783 13 1 0 -1.276788 -2.124093 -0.339868 14 1 0 -1.096450 -1.280533 1.249770 15 1 0 1.096457 -1.280534 1.249766 16 1 0 1.276793 -2.124088 -0.339875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348242 3.7569185 2.3795825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8117577265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "PG_Trans_BOAT_2_OPFR_Tryagain.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602802185 A.U. after 1 cycles NFock= 1 Conv=0.26D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 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= 3.22D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.32D-03 6.16D-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= 1.95D-05 9.98D-04. 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= 5.92D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.49D-13 3.06D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.40D-14 5.69D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.64D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-12 4.59D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -11.16863 -11.16835 -11.15182 Alpha occ. eigenvalues -- -11.15092 -1.09232 -1.03911 -0.94459 -0.87854 Alpha occ. eigenvalues -- -0.77580 -0.72509 -0.66471 -0.62744 -0.61201 Alpha occ. eigenvalues -- -0.56353 -0.54064 -0.52283 -0.50449 -0.48516 Alpha occ. eigenvalues -- -0.47667 -0.31324 -0.29224 Alpha virt. eigenvalues -- 0.14579 0.17041 0.26441 0.28738 0.30579 Alpha virt. eigenvalues -- 0.31835 0.34061 0.35703 0.37638 0.38680 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43023 0.48115 0.53563 Alpha virt. eigenvalues -- 0.59312 0.63302 0.84102 0.87169 0.96814 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00482 1.01016 1.07033 Alpha virt. eigenvalues -- 1.08296 1.09460 1.12969 1.16182 1.18638 Alpha virt. eigenvalues -- 1.25694 1.25800 1.31742 1.32590 1.32653 Alpha virt. eigenvalues -- 1.36841 1.37292 1.37379 1.40834 1.41336 Alpha virt. eigenvalues -- 1.43860 1.46711 1.47403 1.61219 1.78588 Alpha virt. eigenvalues -- 1.84862 1.86607 1.97367 2.11070 2.63439 Alpha virt. eigenvalues -- 2.69548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341852 0.439289 -0.105810 -0.019992 -0.032928 0.081121 2 C 0.439289 5.281902 0.439220 -0.032913 -0.085955 -0.032928 3 C -0.105810 0.439220 5.341644 0.081282 -0.032913 -0.019992 4 C -0.019992 -0.032913 0.081282 5.341644 0.439220 -0.105810 5 C -0.032928 -0.085955 -0.032913 0.439220 5.281902 0.439289 6 C 0.081121 -0.032928 -0.019992 -0.105810 0.439289 5.341852 7 H 0.392462 -0.044234 0.003245 0.000120 0.000417 -0.009475 8 H -0.043426 0.407729 -0.043416 0.000472 -0.000293 0.000473 9 H 0.000473 -0.000293 0.000472 -0.043416 0.407729 -0.043426 10 H -0.016246 -0.000075 0.000332 0.000912 -0.054288 0.395213 11 H -0.009475 0.000417 0.000120 0.003245 -0.044234 0.392462 12 H 0.395213 -0.054288 0.000912 0.000332 -0.000075 -0.016246 13 H 0.003243 -0.044204 0.392458 -0.009459 0.000415 0.000120 14 H 0.000910 -0.054344 0.395202 -0.016228 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016228 0.395202 -0.054344 0.000910 16 H 0.000120 0.000415 -0.009459 0.392458 -0.044204 0.003243 7 8 9 10 11 12 1 C 0.392462 -0.043426 0.000473 -0.016246 -0.009475 0.395213 2 C -0.044234 0.407729 -0.000293 -0.000075 0.000417 -0.054288 3 C 0.003245 -0.043416 0.000472 0.000332 0.000120 0.000912 4 C 0.000120 0.000472 -0.043416 0.000912 0.003245 0.000332 5 C 0.000417 -0.000293 0.407729 -0.054288 -0.044234 -0.000075 6 C -0.009475 0.000473 -0.043426 0.395213 0.392462 -0.016246 7 H 0.468301 -0.002364 -0.000007 0.000225 -0.000080 -0.023474 8 H -0.002364 0.469633 0.000042 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000042 0.469633 0.002370 -0.002364 -0.000006 10 H 0.000225 -0.000006 0.002370 0.477342 -0.023474 -0.001569 11 H -0.000080 -0.000007 -0.002364 -0.023474 0.468301 0.000225 12 H -0.023474 0.002370 -0.000006 -0.001569 0.000225 0.477342 13 H -0.000058 -0.002363 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000028 0.002372 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002372 0.001745 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002363 -0.000029 -0.000058 -0.000004 13 14 15 16 1 C 0.003243 0.000910 0.000332 0.000120 2 C -0.044204 -0.054344 -0.000075 0.000415 3 C 0.392458 0.395202 -0.016228 -0.009459 4 C -0.009459 -0.016228 0.395202 0.392458 5 C 0.000415 -0.000075 -0.054344 -0.044204 6 C 0.000120 0.000332 0.000910 0.003243 7 H -0.000058 -0.000028 -0.000004 -0.000001 8 H -0.002363 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002363 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000028 -0.000058 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468305 -0.023487 0.000225 -0.000078 14 H -0.023487 0.477455 -0.001564 0.000225 15 H 0.000225 -0.001564 0.477455 -0.023487 16 H -0.000078 0.000225 -0.023487 0.468305 Mulliken charges: 1 1 C -0.427137 2 C -0.219663 3 C -0.427066 4 C -0.427066 5 C -0.219663 6 C -0.427137 7 H 0.214957 8 H 0.208798 9 H 0.208798 10 H 0.217620 11 H 0.214957 12 H 0.217621 13 H 0.214925 14 H 0.217566 15 H 0.217566 16 H 0.214925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005440 2 C -0.010865 3 C 0.005425 4 C 0.005425 5 C -0.010865 6 C 0.005440 APT charges: 1 1 C 0.064125 2 C -0.168502 3 C 0.064306 4 C 0.064306 5 C -0.168502 6 C 0.064126 7 H 0.004943 8 H 0.022882 9 H 0.022882 10 H 0.003727 11 H 0.004943 12 H 0.003727 13 H 0.004892 14 H 0.003627 15 H 0.003627 16 H 0.004891 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072795 2 C -0.145620 3 C 0.072825 4 C 0.072824 5 C -0.145620 6 C 0.072796 Electronic spatial extent (au): = 587.9121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8219 YY= -35.7142 ZZ= -36.1416 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1783 ZZ= 2.7510 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0006 ZZZ= 1.4115 XYY= 0.0000 XXY= -0.0083 XXZ= -2.2519 XZZ= 0.0000 YZZ= 0.0040 YYZ= -1.4208 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3593 YYYY= -307.7328 ZZZZ= -89.1514 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0006 ZZZX= 0.0000 ZZZY= 0.0026 XXYY= -116.4991 XXZZ= -76.0234 YYZZ= -68.2363 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288117577265D+02 E-N=-9.959684614484D+02 KE= 2.312125777413D+02 Exact polarizability: 63.786 0.000 74.260 0.000 0.000 50.336 Approx polarizability: 59.565 0.000 74.190 0.000 0.002 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 --- -839.6295 0.0005 0.0005 0.0008 4.5588 5.9315 Low frequencies --- 6.7417 155.4945 381.5944 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2244068 1.1536058 0.3272661 Diagonal vibrational hyperpolarizability: 0.0000067 0.0054135 -0.5344249 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 -- -839.6295 155.4944 381.5944 Red. masses -- 8.4559 2.2255 5.3980 Frc consts -- 3.5123 0.0317 0.4631 IR Inten -- 1.5839 0.0000 0.0610 Raman Activ -- 27.0483 0.1962 42.6018 Depolar (P) -- 0.7500 0.7500 0.1873 Depolar (U) -- 0.8571 0.8571 0.3155 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 -- 394.9997 441.7860 459.2988 Red. masses -- 4.5450 2.1414 2.1543 Frc consts -- 0.4178 0.2462 0.2678 IR Inten -- 0.0000 12.0727 0.0038 Raman Activ -- 21.1292 18.2980 1.8205 Depolar (P) -- 0.7500 0.7500 0.1106 Depolar (U) -- 0.8571 0.8571 0.1991 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 -0.16 -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 0.16 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 0.16 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 15 1 0.22 -0.16 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 -- 459.9440 494.2169 858.3486 Red. masses -- 1.7182 1.8137 1.4361 Frc consts -- 0.2142 0.2610 0.6234 IR Inten -- 2.8829 0.0415 0.1279 Raman Activ -- 0.5885 8.1955 5.1319 Depolar (P) -- 0.7500 0.1967 0.7314 Depolar (U) -- 0.8571 0.3287 0.8449 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 -0.04 -0.01 4 6 -0.01 0.09 0.03 0.05 -0.09 -0.02 0.00 -0.04 -0.01 5 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.01 -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 0.12 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 -0.01 11 1 0.03 0.04 0.28 -0.01 -0.03 -0.25 0.38 0.03 0.12 12 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 0.21 -0.08 -0.01 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 -- 865.0428 872.0476 885.8225 Red. masses -- 1.2596 1.4567 1.0881 Frc consts -- 0.5554 0.6527 0.5031 IR Inten -- 15.9342 71.2740 7.2827 Raman Activ -- 1.1498 6.2686 0.6191 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 -0.38 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.38 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.19 -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 0.19 -0.18 -0.02 13 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.36 0.07 -0.20 14 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.19 -0.18 0.02 15 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.19 -0.18 0.02 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.36 0.07 -0.20 13 14 15 A A A Frequencies -- 980.9559 1084.9813 1105.8850 Red. masses -- 1.2287 1.0427 1.8272 Frc consts -- 0.6966 0.7232 1.3166 IR Inten -- 0.0000 0.0000 2.6535 Raman Activ -- 0.7853 3.8196 7.0551 Depolar (P) -- 0.7500 0.7500 0.0527 Depolar (U) -- 0.8571 0.8571 0.1001 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 -0.15 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 0.15 -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 -0.16 0.15 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 0.16 -0.15 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.0413 1131.1103 1160.3748 Red. masses -- 1.0768 1.9127 1.2587 Frc consts -- 0.7945 1.4418 0.9985 IR Inten -- 0.2050 26.5267 0.1530 Raman Activ -- 0.0001 0.1093 19.4290 Depolar (P) -- 0.7235 0.7500 0.3167 Depolar (U) -- 0.8396 0.8571 0.4811 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 -- 1162.4857 1188.1846 1197.7024 Red. masses -- 1.2216 1.2197 1.2365 Frc consts -- 0.9726 1.0146 1.0451 IR Inten -- 31.4713 0.0000 0.0000 Raman Activ -- 2.9651 5.4707 6.9327 Depolar (P) -- 0.7500 0.1553 0.7500 Depolar (U) -- 0.8571 0.2688 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 -- 1218.0632 1396.3516 1403.1159 Red. masses -- 1.2704 1.4494 2.0937 Frc consts -- 1.1106 1.6651 2.4285 IR Inten -- 20.4234 3.5177 2.1245 Raman Activ -- 3.2367 7.0300 2.5915 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 0.10 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 -0.10 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6251 1423.4885 1582.9774 Red. masses -- 1.8772 1.3469 1.3352 Frc consts -- 2.2227 1.6081 1.9713 IR Inten -- 0.1054 0.0000 10.4368 Raman Activ -- 9.9470 8.9924 0.0175 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0955 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 -- 1599.7177 1671.4457 1687.0288 Red. masses -- 1.1983 1.2691 1.5021 Frc consts -- 1.8068 2.0890 2.5188 IR Inten -- 0.0000 0.5704 0.1730 Raman Activ -- 9.3882 3.5309 23.2712 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 0.08 0.03 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 0.08 0.03 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.10 -0.31 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 -0.10 -0.38 0.06 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.10 -0.31 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.10 -0.38 0.06 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.06 0.23 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.08 -0.29 -0.04 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.08 -0.29 -0.04 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.06 0.23 31 32 33 A A A Frequencies -- 1687.1420 1747.5741 3301.7897 Red. masses -- 1.2432 2.8537 1.0721 Frc consts -- 2.0849 5.1349 6.8866 IR Inten -- 8.3606 0.0000 0.7117 Raman Activ -- 10.6817 22.5584 21.2318 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 -0.05 -0.03 0.02 0.12 0.03 0.00 0.02 0.00 2 6 0.02 -0.01 0.03 0.00 -0.22 0.00 0.01 0.00 0.05 3 6 0.00 0.07 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.00 0.07 -0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 -0.01 0.03 0.00 0.22 0.00 0.01 0.00 -0.05 6 6 0.01 -0.05 -0.03 0.02 -0.12 -0.03 0.00 -0.02 0.00 7 1 0.02 0.15 0.30 0.01 0.00 -0.20 0.04 -0.20 0.12 8 1 0.00 0.03 0.04 0.00 0.38 0.00 -0.10 0.00 -0.55 9 1 0.00 0.03 0.04 0.00 -0.38 0.00 -0.10 0.00 0.55 10 1 0.05 0.28 -0.06 0.01 0.30 -0.08 0.00 0.01 0.16 11 1 -0.02 0.15 0.30 0.01 0.00 0.20 0.04 0.20 -0.12 12 1 -0.05 0.28 -0.06 0.01 -0.30 0.08 0.00 -0.01 -0.16 13 1 0.01 -0.16 0.36 -0.01 0.00 0.20 0.05 0.22 0.13 14 1 -0.07 -0.35 -0.07 -0.01 -0.30 -0.07 0.00 0.01 -0.19 15 1 0.07 -0.35 -0.07 -0.01 0.30 0.07 0.00 -0.01 0.19 16 1 -0.01 -0.16 0.36 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.9906 3306.9323 3308.8906 Red. masses -- 1.0590 1.0819 1.0741 Frc consts -- 6.8072 6.9707 6.9291 IR Inten -- 0.0194 27.3948 30.7920 Raman Activ -- 26.8289 78.5722 1.6999 Depolar (P) -- 0.7500 0.6907 0.7500 Depolar (U) -- 0.8571 0.8170 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 -0.03 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 0.03 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 0.04 -0.18 0.11 8 1 0.00 0.00 -0.03 0.11 0.00 0.65 0.07 0.00 0.39 9 1 0.00 0.00 0.03 -0.11 0.00 0.65 0.07 0.00 -0.39 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.36 11 1 0.05 0.26 -0.16 0.03 0.15 -0.09 0.04 0.18 -0.11 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.36 13 1 -0.05 -0.25 -0.15 -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 0.25 0.15 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.6104 3324.6880 3379.9919 Red. masses -- 1.0557 1.0641 1.1150 Frc consts -- 6.8460 6.9301 7.5054 IR Inten -- 30.8162 1.2502 0.0013 Raman Activ -- 0.3569 360.5451 23.5898 Depolar (P) -- 0.5012 0.0782 0.7500 Depolar (U) -- 0.6677 0.1451 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 0.28 -0.17 0.06 -0.27 0.16 -0.07 0.33 -0.18 8 1 0.00 0.00 0.00 0.04 0.00 0.21 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.21 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.02 0.30 11 1 0.06 0.28 -0.17 -0.06 -0.27 0.16 -0.07 -0.33 0.18 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.35 0.19 14 1 0.00 0.02 -0.37 0.00 0.02 -0.35 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.00 0.02 -0.35 0.00 0.03 -0.31 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.35 -0.19 40 41 42 A A A Frequencies -- 3384.0667 3396.9924 3403.7991 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5219 7.5738 7.6037 IR Inten -- 1.5659 12.6001 39.9628 Raman Activ -- 35.9226 91.9819 98.0806 Depolar (P) -- 0.7500 0.7499 0.6032 Depolar (U) -- 0.8571 0.8571 0.7525 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 0.34 -0.19 0.07 -0.31 0.17 -0.06 0.31 -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 0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 11 1 -0.07 -0.34 0.19 -0.07 -0.31 0.17 0.06 0.31 -0.17 12 1 0.00 -0.03 -0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 13 1 -0.07 -0.32 -0.18 -0.07 -0.32 -0.18 -0.06 -0.30 -0.16 14 1 0.00 0.03 -0.29 0.00 0.03 -0.34 0.00 0.03 -0.33 15 1 0.00 -0.03 0.29 0.00 0.03 -0.34 0.00 0.03 -0.33 16 1 -0.07 0.32 0.18 0.07 -0.32 -0.18 0.06 -0.30 -0.16 ------------------- - 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 -- 397.97379 480.37805 758.42768 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18030 0.11420 Rotational constants (GHZ): 4.53482 3.75692 2.37958 1 imaginary frequencies ignored. Zero-point vibrational energy 398724.9 (Joules/Mol) 95.29754 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.72 549.03 568.32 635.63 660.83 (Kelvin) 661.76 711.07 1234.97 1244.60 1254.68 1274.50 1411.38 1561.04 1591.12 1610.05 1627.41 1669.52 1672.56 1709.53 1723.22 1752.52 2009.04 2018.77 2039.64 2048.08 2277.55 2301.63 2404.83 2427.26 2427.42 2514.37 4750.53 4752.26 4757.93 4760.75 4773.30 4783.48 4863.05 4868.91 4887.51 4897.30 Zero-point correction= 0.151866 (Hartree/Particle) Thermal correction to Energy= 0.157496 Thermal correction to Enthalpy= 0.158440 Thermal correction to Gibbs Free Energy= 0.123021 Sum of electronic and zero-point Energies= -231.450936 Sum of electronic and thermal Energies= -231.445306 Sum of electronic and thermal Enthalpies= -231.444362 Sum of electronic and thermal Free Energies= -231.479781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.830 21.564 74.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 97.053 15.603 8.941 Vibration 1 0.620 1.897 2.604 Vibration 2 0.751 1.509 1.033 Vibration 3 0.762 1.481 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.259680D-56 -56.585561 -130.293069 Total V=0 0.185326D+14 13.267937 30.550554 Vib (Bot) 0.651807D-69 -69.185881 -159.306378 Vib (Bot) 1 0.130192D+01 0.114586 0.263844 Vib (Bot) 2 0.473287D+00 -0.324875 -0.748052 Vib (Bot) 3 0.452877D+00 -0.344020 -0.792135 Vib (Bot) 4 0.390744D+00 -0.408108 -0.939703 Vib (Bot) 5 0.370536D+00 -0.431170 -0.992805 Vib (Bot) 6 0.369819D+00 -0.432011 -0.994742 Vib (Bot) 7 0.334256D+00 -0.475921 -1.095849 Vib (V=0) 0.465176D+01 0.667618 1.537246 Vib (V=0) 1 0.189464D+01 0.277526 0.639026 Vib (V=0) 2 0.118848D+01 0.074991 0.172673 Vib (V=0) 3 0.117461D+01 0.069893 0.160936 Vib (V=0) 4 0.113457D+01 0.054832 0.126255 Vib (V=0) 5 0.112233D+01 0.050121 0.115408 Vib (V=0) 6 0.112191D+01 0.049956 0.115028 Vib (V=0) 7 0.110144D+01 0.041960 0.096616 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136308D+06 5.134522 11.822675 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126672 -0.000004717 -0.000015504 2 6 -0.000081337 0.000044520 0.000000351 3 6 0.000053012 -0.000077525 -0.000046046 4 6 -0.000077256 -0.000026160 0.000065515 5 6 0.000023679 0.000003124 -0.000089593 6 6 -0.000023464 0.000054479 0.000113066 7 1 -0.000030424 0.000005818 0.000020491 8 1 -0.000009571 -0.000018425 -0.000048279 9 1 -0.000050901 -0.000002129 -0.000012887 10 1 0.000020571 -0.000001024 -0.000028133 11 1 0.000022798 -0.000015136 -0.000025051 12 1 -0.000027123 0.000017815 0.000012708 13 1 0.000017861 -0.000002688 0.000022459 14 1 0.000012515 0.000010919 0.000001063 15 1 0.000004774 0.000013949 0.000007702 16 1 0.000018195 -0.000002819 0.000022140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126672 RMS 0.000041986 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079449 RMS 0.000020458 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07799 0.00295 0.00918 0.01563 0.01652 Eigenvalues --- 0.01701 0.03077 0.03116 0.03761 0.03989 Eigenvalues --- 0.04919 0.04991 0.05480 0.05884 0.06441 Eigenvalues --- 0.06456 0.06618 0.06643 0.06909 0.07528 Eigenvalues --- 0.08514 0.08732 0.10139 0.13070 0.13193 Eigenvalues --- 0.14246 0.16292 0.22096 0.38554 0.38601 Eigenvalues --- 0.38953 0.39091 0.39278 0.39613 0.39772 Eigenvalues --- 0.39808 0.39886 0.40187 0.40267 0.48023 Eigenvalues --- 0.48498 0.57783 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 -0.55542 0.55511 0.14995 0.14995 -0.14990 R13 D6 D41 D34 D21 1 -0.14990 0.11745 -0.11745 -0.11735 0.11735 Angle between quadratic step and forces= 52.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036799 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 -0.00004 0.00000 0.00008 0.00008 2.61055 R2 4.04571 -0.00001 0.00000 -0.00173 -0.00173 4.04398 R3 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R4 2.02998 0.00001 0.00000 0.00006 0.00006 2.03003 R5 2.61058 -0.00005 0.00000 -0.00003 -0.00003 2.61055 R6 2.03414 -0.00005 0.00000 -0.00010 -0.00010 2.03404 R7 4.04614 -0.00008 0.00000 -0.00216 -0.00216 4.04398 R8 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R9 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R10 2.61058 -0.00005 0.00000 -0.00003 -0.00003 2.61055 R11 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R12 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R13 2.61047 -0.00004 0.00000 0.00008 0.00008 2.61055 R14 2.03414 -0.00005 0.00000 -0.00010 -0.00010 2.03404 R15 2.02998 0.00001 0.00000 0.00006 0.00006 2.03003 R16 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 A1 1.80409 -0.00001 0.00000 0.00033 0.00033 1.80442 A2 2.08829 0.00000 0.00000 -0.00019 -0.00019 2.08810 A3 2.07471 -0.00002 0.00000 -0.00032 -0.00032 2.07439 A4 1.76343 0.00003 0.00000 0.00063 0.00063 1.76406 A5 1.59464 0.00002 0.00000 0.00048 0.00048 1.59513 A6 2.00187 0.00000 0.00000 -0.00022 -0.00022 2.00165 A7 2.12373 0.00003 0.00000 0.00006 0.00006 2.12379 A8 2.05010 -0.00002 0.00000 -0.00020 -0.00020 2.04989 A9 2.05011 -0.00002 0.00000 -0.00022 -0.00022 2.04989 A10 1.80400 0.00001 0.00000 0.00042 0.00042 1.80442 A11 2.08853 -0.00002 0.00000 -0.00043 -0.00043 2.08810 A12 2.07424 0.00002 0.00000 0.00014 0.00014 2.07439 A13 1.76403 0.00000 0.00000 0.00003 0.00003 1.76406 A14 1.59490 -0.00001 0.00000 0.00022 0.00022 1.59512 A15 2.00169 0.00001 0.00000 -0.00004 -0.00004 2.00165 A16 1.80400 0.00001 0.00000 0.00042 0.00042 1.80442 A17 1.59490 -0.00001 0.00000 0.00023 0.00023 1.59512 A18 1.76403 0.00000 0.00000 0.00003 0.00003 1.76406 A19 2.07424 0.00002 0.00000 0.00014 0.00014 2.07439 A20 2.08853 -0.00002 0.00000 -0.00043 -0.00043 2.08810 A21 2.00169 0.00001 0.00000 -0.00004 -0.00004 2.00165 A22 2.12373 0.00003 0.00000 0.00006 0.00006 2.12379 A23 2.05011 -0.00002 0.00000 -0.00022 -0.00022 2.04989 A24 2.05010 -0.00002 0.00000 -0.00020 -0.00020 2.04989 A25 1.80409 -0.00001 0.00000 0.00033 0.00033 1.80442 A26 1.59464 0.00002 0.00000 0.00048 0.00048 1.59513 A27 1.76343 0.00003 0.00000 0.00063 0.00063 1.76406 A28 2.07471 -0.00002 0.00000 -0.00032 -0.00032 2.07439 A29 2.08829 0.00000 0.00000 -0.00019 -0.00019 2.08810 A30 2.00187 0.00000 0.00000 -0.00022 -0.00022 2.00165 D1 1.13098 -0.00002 0.00000 -0.00084 -0.00084 1.13015 D2 -1.63830 0.00000 0.00000 0.00030 0.00030 -1.63801 D3 3.07186 0.00001 0.00000 0.00008 0.00008 3.07194 D4 0.30257 0.00003 0.00000 0.00122 0.00122 0.30379 D5 -0.59950 -0.00003 0.00000 -0.00150 -0.00150 -0.60100 D6 2.91440 -0.00001 0.00000 -0.00036 -0.00036 2.91403 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09683 0.00001 0.00000 0.00014 0.00014 -2.09669 D9 2.17052 0.00001 0.00000 0.00018 0.00018 2.17070 D10 -2.17051 -0.00001 0.00000 -0.00019 -0.00019 -2.17070 D11 2.01584 0.00001 0.00000 -0.00004 -0.00004 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00001 0.00000 -0.00015 -0.00015 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01583 -0.00001 0.00000 0.00004 0.00004 -2.01580 D16 -1.13094 0.00001 0.00000 0.00079 0.00079 -1.13015 D17 -3.07261 0.00002 0.00000 0.00066 0.00066 -3.07194 D18 0.59964 0.00001 0.00000 0.00136 0.00136 0.60100 D19 1.63834 -0.00001 0.00000 -0.00034 -0.00034 1.63801 D20 -0.30332 0.00000 0.00000 -0.00047 -0.00047 -0.30379 D21 -2.91426 -0.00001 0.00000 0.00022 0.00022 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09641 0.00002 0.00000 0.00028 0.00028 2.09669 D24 -2.17099 0.00002 0.00000 0.00029 0.00029 -2.17070 D25 2.17100 -0.00002 0.00000 -0.00030 -0.00030 2.17070 D26 -2.01578 0.00000 0.00000 -0.00002 -0.00002 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09640 -0.00002 0.00000 -0.00029 -0.00029 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01579 0.00000 0.00000 0.00001 0.00001 2.01580 D31 1.13094 -0.00001 0.00000 -0.00079 -0.00079 1.13015 D32 -1.63835 0.00001 0.00000 0.00034 0.00034 -1.63801 D33 -0.59964 -0.00001 0.00000 -0.00135 -0.00135 -0.60100 D34 2.91426 0.00001 0.00000 -0.00022 -0.00022 2.91404 D35 3.07260 -0.00002 0.00000 -0.00066 -0.00066 3.07194 D36 0.30332 0.00000 0.00000 0.00047 0.00047 0.30379 D37 -1.13099 0.00002 0.00000 0.00084 0.00084 -1.13015 D38 0.59950 0.00003 0.00000 0.00150 0.00150 0.60100 D39 -3.07186 -0.00001 0.00000 -0.00008 -0.00008 -3.07194 D40 1.63830 0.00000 0.00000 -0.00029 -0.00029 1.63801 D41 -2.91440 0.00001 0.00000 0.00037 0.00037 -2.91403 D42 -0.30257 -0.00003 0.00000 -0.00122 -0.00122 -0.30379 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001208 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-3.056240D-07 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) 2.1409 -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) 1.3815 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1411 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 -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) 103.3668 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6502 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8721 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0373 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3663 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6988 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6809 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4619 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4626 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3614 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6639 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8454 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0715 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.381 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6885 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3614 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.381 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0716 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8455 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6639 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6885 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6809 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4626 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4619 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3668 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3663 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0372 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8721 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6502 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6988 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.8006 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8679 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0045 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3361 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3488 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9827 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1395 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3615 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3611 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4992 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0002 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1399 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0002 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4988 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7981 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0474 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3569 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8702 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3791 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9748 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0002 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1155 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3886 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.389 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4958 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0002 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1151 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0002 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4962 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7979 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8704 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3571 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9747 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0473 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.379 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.8008 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3487 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0047 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8677 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9829 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-DYN1183-30\Freq\RHF\3-21G\C6H10\PG1910\11-Feb-2014\0\\#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq\\Title Card Re quired\\0,1\C,-1.2987312049,-2.1645812383,1.4699229297\C,-1.0263335239 ,-0.827476366,1.6849154127\C,-1.0961163226,0.1004697227,0.663899268\C, 0.4617763551,-0.5137719967,-0.6703018763\C,0.9961251694,-1.6248896236, -0.047151249\C,0.2589930437,-2.7787593772,0.1358578587\H,-1.1722680194 ,-2.8680828283,2.2714079606\H,-0.4326046021,-0.5740850456,2.5462880612 \H,1.8480685633,-1.4733096192,0.5930830737\H,-0.4580250713,-3.06041814 6,-0.6128051836\H,0.6846397144,-3.6002262943,0.681112552\H,-2.05302291 89,-2.431547711,0.7531831717\H,-0.8162476047,1.1200185554,0.8522632853 \H,-1.8381662177,-0.0268932125,-0.1023766843\H,-0.2425964624,-0.655986 3469,-1.4688456694\H,1.0417521519,0.3874510275,-0.7389493312\\Version= EM64M-G09RevD.01\State=1-A\HF=-231.6028022\RMSD=2.603e-10\RMSF=4.199e- 05\ZeroPoint=0.1518663\Thermal=0.1574958\Dipole=-0.0424021,-0.0121299, -0.0439267\DipoleDeriv=0.1401113,-0.0176903,-0.1100133,-0.0032302,0.02 00813,-0.020421,0.111172,-0.0905397,0.0321837,-0.365945,0.1796445,0.43 08895,0.0916227,-0.0912672,-0.0298793,0.1837674,-0.007915,-0.0482924,0 .1413969,-0.0685808,-0.0884721,0.0633063,0.0783291,0.0005936,0.1002846 ,0.0342966,-0.0268068,0.0048048,0.1089349,0.0704193,-0.0185774,0.06185 78,0.0541958,-0.1203519,0.015386,0.1262549,-0.1106297,0.0770435,0.2070 394,0.165143,-0.1194926,-0.0907958,0.4541253,-0.1128558,-0.2753823,-0. 011104,-0.0323314,0.1147611,-0.0510586,0.0682205,-0.0170229,-0.1044591 ,0.0580803,0.1352616,0.0538469,-0.0389134,0.0069314,-0.0269728,0.00688 51,0.0811867,0.0039416,0.1103652,-0.0459027,0.0820419,-0.0656206,-0.17 37492,-0.0308201,0.0366517,-0.0163749,-0.0760053,-0.0251346,-0.0500489 ,-0.0345074,-0.0241749,-0.0866241,-0.0589524,0.0495212,0.0127218,-0.18 43785,0.0214553,0.053631,0.0143878,-0.0214338,-0.1017022,-0.0003573,0. 0060343,0.0019613,-0.0721911,-0.0582318,-0.0092421,0.0371931,0.086297, -0.0492857,0.0582397,-0.0734916,0.0359979,-0.0388759,0.0256379,0.05112 83,-0.0179904,-0.0681341,-0.0430882,-0.0288114,0.0406991,0.0141522,-0. 1004057,0.0038204,-0.0115283,0.0614188,0.0112674,-0.0241479,-0.0018036 ,-0.1134043,-0.0265622,-0.0235749,-0.0556222,0.0666604,-0.0097635,0.03 057,-0.0823797,-0.0354449,0.0125824,-0.0221538,-0.0996841,-0.0051623,0 .0080608,0.0082767,-0.0457371,-0.0937755,-0.040209,0.0417428,-0.019671 4,-0.0486242,0.0339653,-0.0391394,0.0064618,-0.1111409,0.0231971,-0.08 20742,-0.0249496,0.042072,0.0152598,0.0524545,0.0331621\Polar=57.62510 58,-0.9207695,72.5275711,-6.7693233,-5.0998487,58.2291475\PolarDeriv=- 4.7497423,-2.5461256,-4.4018009,6.5299225,0.8472476,-0.7148678,0.80349 31,-0.8457687,4.7151006,0.7490362,4.1988982,-3.4968485,5.0830209,3.152 5864,2.566334,-2.1638768,3.620389,0.0492431,-2.0492114,0.7819792,3.141 0751,-0.0138915,-3.8040358,-3.8849898,0.4481126,0.8830574,-5.336221,-2 .693468,-5.3478943,6.0007637,-0.2237045,-1.959473,2.4727829,-3.6751912 ,3.1385115,0.1557839,-3.1548825,5.4286028,-5.1568943,3.6272471,2.02626 04,-1.2975677,1.9590054,-4.4182298,2.7629426,0.0977843,1.9994324,0.114 2446,3.4392718,-2.7448178,-2.6843112,-0.3785342,-4.6282007,5.9478858,2 .0284906,-5.1367394,-0.2702234,-0.4287514,-2.3941544,6.903944,1.070689 8,4.41868,-3.0268738,-0.3786664,0.1700025,-0.4116419,-1.5699756,-0.094 7114,-1.7353867,6.0037073,3.6827071,-5.6398214,3.5151227,-2.4473938,0. 082896,-3.7777687,0.2686631,-0.7885509,-3.3818535,-6.9988233,3.3432154 ,2.8993219,-0.1805749,-1.0577546,-4.3588841,3.2659948,3.0542398,-1.543 3118,-2.2384137,-1.0886273,3.5442381,4.4578899,3.3941357,-2.9722916,4. 379622,1.4668812,-0.8206202,4.3866433,-4.9182223,0.9220337,-3.1868816, 0.556493,-0.8275188,0.0552231,-6.5832905,4.7157962,-1.7959093,-0.53881 02,0.2625906,-1.1372567,0.3684225,0.6032615,0.042421,0.1736318,-0.7580 204,-0.9433387,-4.4107195,0.5635543,3.3638097,-2.45908,-0.3880752,0.37 89743,2.152505,-0.602487,-3.7918881,5.6252241,1.5344973,0.6940246,0.08 8493,2.3233995,1.2066075,3.3474137,0.0112888,0.5252757,1.1179333,0.393 7964,1.5391965,1.1560422,0.2327451,0.5156995,0.8726578,1.7468608,1.558 3006,6.5659327,6.6483214,0.3430463,0.4777671,2.1743672,-0.1801813,0.49 18621,0.964115,1.2979937,0.0026613,0.3530898,0.5793593,0.2745939,3.742 1546,0.1493561,-0.161216,2.6932177,0.3304639,1.8230007,-2.1223309,-1.7 818381,-1.9780571,-1.1432063,-1.6069171,-1.2228072,0.0827679,-0.745398 9,-2.9356857,-0.8065088,-1.4283649,-0.7993842,-0.3369288,-0.8537684,-1 .0727961,-2.1103489,-2.107147,-3.8785157,1.8490259,-2.6450162,1.794052 6,1.0431396,-1.1602588,-0.173948,-0.8981008,2.5487434,-7.3332408,-0.91 23984,1.7060832,-0.447065,0.788694,-1.1350931,2.7495993,0.4767526,-1.7 89524,1.5694074,-5.0160477,-1.9599658,-0.5526748,-2.0480483,0.017401,- 0.4382444,-1.0820983,-2.026892,-2.0733584,0.0230048,-0.3189766,-0.2272 878,-2.4349685,-1.2877017,-1.119663,-1.3622228,-1.4401586,-1.148019,0. 7369321,1.1965877,1.3834163,-0.2148621,0.0910061,0.2834029,0.0529947,0 .0235279,10.0260149,0.2196202,1.2930901,0.2543164,-0.6407186,0.4194754 ,1.2000326,-0.0228647,2.1277898,0.4427755,-4.493945,0.661355,-0.444014 3,-2.9049828,0.3779331,-0.7181131,-0.2663977,-0.9179205,1.3701361,0.16 19885,-0.6642404,-0.5284718,-2.1947808,1.3530525,-0.8500316,-2.2137596 ,1.2624201,-3.0665191,-1.6804748,0.8522274,-0.2344109,-1.7805792,0.756 3545,-3.053959,-0.056465,-0.3946365,0.6104493,-0.4713196,-1.6965827,-0 .249649,-0.2152118,-0.4906854,-0.3868496,-2.1184543,0.4780941,-6.09784 21,3.1474158,3.2386228,2.3078174,-1.0169557,-0.867969,-0.3740878,1.871 0886,3.2070869,6.0858679,-1.1208689,-2.0263564,1.3207293,-0.0951198,-0 .7241114,-0.4746065,0.5547168,1.5925653,-0.7210986\HyperPolar=7.401729 5,-0.9649233,23.8582139,20.4851325,-14.4050882,-10.7945605,21.0414905, -13.9801185,-14.6463006,11.2966223\PG=C01 [X(C6H10)]\NImag=1\\0.342024 27,0.18531712,0.69579330,0.26804994,-0.13395716,0.53649133,-0.10315832 ,-0.08361494,-0.03890672,0.35339329,-0.13251363,-0.32857569,0.02362869 ,0.10949999,0.70865180,-0.03059595,-0.06694476,-0.13876743,0.21208799, -0.04358289,0.66461099,0.03035921,-0.05380379,-0.01956704,-0.07873835, 0.05625188,-0.07498163,0.32575888,0.01381811,-0.05791542,0.02200375,0. 00795135,-0.24661336,0.15841534,0.09688455,0.74412405,-0.03825680,0.08 209997,0.06079071,-0.06491294,0.06770233,-0.24499814,0.30417343,-0.097 34501,0.50414472,-0.03584545,0.06516775,0.04811031,-0.02010957,-0.0869 9834,0.04412750,0.05020711,0.00677288,-0.10217721,0.43444683,0.0359340 5,-0.06230024,-0.03942538,0.01065322,0.06942539,-0.03337227,-0.0537707 1,-0.02763874,0.07887708,0.16252802,0.67546442,0.00924198,-0.01993050, -0.01149521,0.01316915,0.03284849,-0.02416678,-0.02634588,-0.00287197, 0.02197562,0.28100219,-0.18112713,0.46411603,-0.02055033,0.01511333,0. 01656443,-0.01307549,-0.00412610,0.01394506,-0.00922091,0.00365377,0.0 0309892,-0.15322186,0.08491712,-0.09300923,0.61021344,-0.05703564,0.07 910315,0.06506822,0.00110568,-0.10320149,0.03226482,0.07445009,0.00683 686,-0.10512480,-0.00453174,-0.24141561,0.15598648,0.09494034,0.680208 82,0.03140008,-0.03219095,-0.03343083,0.02862291,0.03095783,-0.0204089 2,-0.01549545,-0.00754640,0.02753310,-0.06399688,0.11332034,-0.1757123 7,0.23544851,-0.12704381,0.43623383,0.04772684,-0.08743258,-0.07695984 ,-0.00285696,0.10539314,-0.02385143,-0.04844422,-0.01601315,0.08466724 ,0.08347194,-0.05450487,-0.01579927,-0.17910855,-0.06261286,-0.0535021 2,0.42447134,0.01176088,-0.03544806,-0.01115098,0.00638511,0.01575164, -0.00890614,-0.01876317,-0.00676787,0.02646481,0.00841503,-0.06376548, 0.00202567,-0.15269667,-0.31709175,0.02689442,0.10914844,0.74304018,-0 .04421418,0.06088918,0.03233852,0.00334998,-0.07480294,0.01222731,0.03 360647,0.01503591,-0.05442881,-0.03232455,0.06761215,0.01352803,-0.026 23073,-0.01558888,-0.07430116,0.30846395,-0.11249888,0.40679775,-0.051 67250,0.00931132,-0.04187106,0.00317950,0.00473568,0.00239873,0.001255 89,-0.00400200,0.00391967,0.00471575,-0.00537344,-0.00181260,0.0015943 0,0.00662608,-0.00174519,-0.00765160,-0.00702039,0.01170256,0.05067760 ,0.01814223,-0.19229107,0.14785105,0.00523911,-0.02027661,0.03383829,- 0.00253187,-0.00506915,-0.00422610,-0.00116496,0.00152947,0.00004427,- 0.00041055,-0.00163196,0.00054046,0.00264525,0.00118144,-0.00407758,-0 .02201671,0.20764127,-0.04279233,0.16229775,-0.23420672,-0.00064434,-0 .01347078,0.01211223,-0.00142108,-0.00033031,-0.00120941,-0.00176943,0 .00231932,0.00045814,-0.00088000,-0.00275291,0.00087308,0.00254187,0.0 0358526,-0.00714491,0.04151686,-0.16537264,0.24291736,-0.00038566,0.00 106363,-0.00733645,-0.14574578,-0.04372992,-0.14155034,0.00290452,-0.0 0376156,-0.00027757,0.00029437,-0.00057367,-0.00078011,0.00073383,-0.0 0084314,-0.00200035,0.00047831,-0.00001054,-0.00101357,-0.00367187,0.0 0131860,0.00277273,0.13754372,-0.02578652,-0.00751128,-0.03113502,-0.0 4023497,-0.08597917,-0.05052017,0.01722453,0.00805429,0.02299580,-0.00 082728,0.00103242,0.00023158,-0.00044040,-0.00044040,0.00079225,0.0006 7105,0.00048545,0.00003815,0.00115871,0.00095302,-0.00005375,0.0494068 3,0.09015770,-0.00434413,0.00001909,-0.00162675,-0.13172039,-0.0514087 2,-0.24917825,-0.01975150,-0.00667753,-0.02047867,0.00000183,0.0003926 0,0.00067973,-0.00086182,0.00068820,0.00096184,-0.00060049,-0.00022681 ,0.00103607,0.00284550,-0.00121237,-0.00013849,0.15449639,0.05414339,0 .26631691,0.00093666,-0.00048704,-0.00003764,0.00146127,-0.00048395,-0 .00079459,0.00105203,0.00026361,-0.00045121,-0.00850997,-0.00341002,-0 .01099206,-0.24232791,-0.03472926,-0.14051939,-0.01319723,-0.00376624, -0.01531285,-0.00021458,0.00001626,0.00019476,-0.00045361,0.00033741,0 .00079446,0.25725731,-0.00054672,0.00108222,0.00054152,-0.00088667,-0. 00051916,0.00045341,-0.00010529,0.00029986,-0.00077225,0.02577121,0.00 632031,0.02375518,-0.03821890,-0.07530792,-0.02003981,-0.02708749,-0.0 0310226,-0.02254995,0.00005585,-0.00010175,-0.00001090,0.00031663,0.00 005301,-0.00021509,0.04257613,0.07693320,-0.00073704,0.00008036,-0.000 01895,-0.00193313,0.00055732,0.00031316,-0.00094656,-0.00020635,0.0006 5454,-0.01461430,-0.00514965,-0.00733011,-0.15035181,-0.01915765,-0.16 326737,0.00479290,0.00487895,0.00677570,0.00000557,-0.00007623,-0.0000 1850,0.00073578,-0.00020975,-0.00024662,0.16540571,0.01526778,0.159827 81,-0.00749579,0.01143136,0.01519783,-0.00025807,-0.00921369,0.0027013 4,0.00378776,0.00204055,-0.00788528,-0.00786245,0.00839643,0.00433635, -0.01667700,-0.01620571,-0.01384939,-0.17825673,-0.05144194,-0.1566067 9,0.00005002,-0.00017720,0.00040739,0.00041366,-0.00019062,-0.00011258 ,0.00231176,-0.00539546,-0.00307211,0.20896868,0.00177504,-0.00635116, -0.00825103,0.00062249,0.00513222,-0.00144534,-0.00230958,-0.00111174, 0.00417910,0.00448774,-0.00229048,-0.00257518,-0.02150419,0.00257881,- 0.02672663,-0.06209168,-0.08890275,-0.04272303,0.00021678,0.00009541,- 0.00005696,-0.00001711,0.00013728,0.00005676,-0.00374220,-0.00309309,0 .00263522,0.06398595,0.08318593,0.00358715,-0.01081815,-0.01621714,0.0 0087044,0.00856051,-0.00135647,-0.00354093,-0.00234531,0.00686596,0.00 814377,-0.00611800,-0.00306848,0.00732669,0.01451924,0.00487626,-0.169 75820,-0.05425230,-0.19861176,0.00029313,-0.00005051,-0.00013262,0.000 07713,0.00034611,-0.00004484,-0.00124088,0.00338755,0.00412632,0.16342 788,0.05352465,0.21142347,-0.00653416,0.00825512,0.00003174,-0.0004111 4,-0.00382438,0.00056160,0.00190591,0.00137250,-0.00311988,-0.00357128 ,-0.00172622,-0.00210506,0.01380833,-0.02584469,0.01435539,-0.10502055 ,0.09663894,-0.08239038,0.00085305,-0.00014772,0.00037472,-0.00007912, 0.00005283,0.00018670,-0.00080024,0.00188999,0.00269592,-0.00713361,0. 01824294,-0.00994832,0.10755186,0.00242231,-0.00492717,0.00033761,0.00 042476,0.00247084,-0.00040727,-0.00164616,-0.00050377,0.00192060,-0.00 367784,-0.00476418,0.00076071,0.01803010,-0.01491501,0.01458045,0.0818 9529,-0.24356699,0.12724181,-0.00040667,0.00098475,-0.00037085,-0.0000 6520,-0.00008950,-0.00012362,0.00082966,0.00041106,-0.00170431,-0.0048 6068,0.01015090,-0.00574889,-0.09434045,0.25583260,0.00742781,-0.01180 075,-0.00215380,0.00097971,0.00614100,-0.00122432,-0.00371086,-0.00174 378,0.00530127,0.00345740,-0.00257287,0.00331276,-0.00303232,0.0100712 7,-0.00387819,-0.07874710,0.11969906,-0.12958272,-0.00090448,-0.000088 25,0.00098558,0.00007009,-0.00000490,-0.00016620,0.00318324,-0.0018115 4,-0.00246817,-0.00845186,0.01966914,-0.00930504,0.07850165,-0.1372204 0,0.13785175,-0.19593919,-0.07280985,-0.16597080,0.00105393,0.01424671 ,-0.00798229,-0.00722226,-0.00031757,0.01039758,0.00677516,-0.00711611 ,-0.00113434,0.00249213,0.00988408,-0.00321502,-0.02301237,-0.00231174 ,0.00446227,0.00001547,-0.00108423,-0.00058683,0.00559615,-0.00122180, -0.00218817,0.00014798,0.00033920,-0.00010413,0.00126537,-0.00047092,- 0.00007468,-0.00017125,0.00021130,0.00028128,0.20901658,-0.05527394,-0 .08041821,-0.03890028,-0.02954184,-0.00901536,-0.02814339,0.00240703,0 .00186612,-0.00339922,-0.00178120,0.00182580,0.00005609,-0.00073205,-0 .00229109,0.00111876,0.00632458,-0.00031419,-0.00267513,0.01733789,0.0 0790742,0.01492905,-0.00292808,-0.00557024,0.00048047,-0.00002978,-0.0 0002532,0.00015399,0.00149647,0.00082927,-0.00010656,0.00015828,-0.000 00031,0.00011759,0.06120591,0.08537191,-0.15598962,-0.03541150,-0.1894 1373,-0.00655959,-0.01207283,-0.00126047,0.00713534,0.00152626,-0.0078 6535,-0.00593211,0.00543068,0.00094107,-0.00102510,-0.00797646,0.00331 665,0.01654260,0.00108312,-0.00673761,-0.01820806,-0.00814064,-0.01421 064,-0.00399502,-0.00020996,0.00331905,-0.00020385,0.00009287,0.000383 43,0.00305534,0.00034425,0.00147231,0.00023857,-0.00028700,0.00018439, 0.16471096,0.05538474,0.20918956,0.00228193,0.00497041,0.00157397,0.00 098678,-0.00722546,0.00281766,-0.06732926,-0.07676868,-0.03301278,-0.0 0594730,0.01388522,0.00436664,0.00041997,-0.00641212,0.00288679,0.0054 2181,0.00226927,-0.00450178,0.00103183,0.00006523,-0.00007605,-0.00360 778,0.00169689,0.00273526,-0.00021088,-0.00001130,0.00004566,-0.000553 45,0.00033194,0.00065077,-0.00033024,0.00020304,0.00044336,0.00085878, 0.00070019,0.00000161,0.06942949,0.00026044,-0.00224315,0.00417067,-0. 00685007,-0.01565735,-0.01078600,-0.08505332,-0.34210276,-0.04348736,0 .00019886,-0.00399750,-0.00090776,-0.00021957,0.00149209,-0.00066417,- 0.00109545,-0.00037285,0.00107353,-0.00041077,-0.00104652,-0.00036325, 0.00146023,0.00075728,-0.00021330,0.00013435,-0.00004131,0.00008232,0. 00012527,-0.00002645,-0.00011781,0.00012928,-0.00008025,-0.00012810,-0 .00005600,0.00013682,-0.00011284,0.09021545,0.36244863,-0.00219509,0.0 0109074,-0.00506408,0.00825243,0.03630659,0.00969830,-0.03045090,-0.05 808138,-0.06873468,0.00223768,-0.00756160,-0.00363521,-0.00034897,0.00 283676,-0.00108313,-0.00218585,-0.00140871,0.00165849,0.00024217,0.001 29717,0.00010375,0.00259670,-0.00135768,-0.00000475,0.00015504,-0.0000 0973,-0.00008310,0.00019829,-0.00002230,-0.00021280,0.00026867,-0.0001 0180,-0.00022555,-0.00012429,-0.00003437,0.00000576,0.02576388,0.05099 114,0.06932521,-0.00633467,0.00800090,0.00730996,0.00271616,-0.0143169 6,0.00684007,-0.19033878,-0.02844897,-0.17969148,-0.02182596,0.0080168 7,0.00080142,0.00077857,-0.00973555,0.00374367,0.00757260,0.00361600,- 0.00484967,0.00073268,-0.00012536,-0.00010155,0.00561088,-0.00193155,- 0.00147955,0.00007644,-0.00034970,0.00014205,-0.00099218,0.00074868,0. 00103586,-0.00030521,0.00025538,0.00068945,0.00050139,0.00034059,-0.00 097002,-0.00345210,0.00036239,-0.00483591,0.20419238,0.00356584,-0.002 77331,-0.00313784,0.01969096,0.01311758,0.01622820,-0.03599831,-0.0742 1207,-0.01863017,0.00867707,-0.00423544,-0.00092008,0.00038619,0.00483 065,-0.00169874,-0.00383373,-0.00139335,0.00233683,-0.00062864,0.00026 303,-0.00010359,-0.00170142,-0.00181300,0.00423891,-0.00012237,0.00008 920,0.00011604,0.00064245,-0.00052681,-0.00050727,0.00004087,-0.000091 18,-0.00025833,-0.00101603,-0.00012362,0.00062410,-0.02371595,-0.00044 099,-0.02396002,0.03324873,0.06636048,0.00575853,-0.00763599,-0.004109 75,-0.02208002,0.00260718,-0.02508995,-0.16160840,-0.02461668,-0.20112 304,0.01485044,-0.00701561,-0.00397023,0.00018995,0.00751750,-0.002097 97,-0.00601418,-0.00250203,0.00336040,0.00048188,-0.00008898,0.0000052 2,-0.00381975,0.00530248,-0.00045636,-0.00015560,0.00021267,0.00033851 ,0.00078179,-0.00046889,-0.00059707,0.00023992,-0.00017082,-0.00039592 ,-0.00042850,0.00129637,0.00202746,-0.00309633,0.00052705,-0.00240277, 0.17131874,0.02520877,0.23294624,0.00306873,-0.00723001,-0.00474278,0. 00134196,0.00899036,-0.00373473,-0.00832703,0.00192555,0.01883436,-0.1 7555335,-0.04170288,-0.15802300,-0.01052383,0.00811584,-0.01760971,-0. 00894405,-0.00223348,0.00825924,-0.00056179,0.00011310,0.00019003,0.00 043089,0.00000321,-0.00019042,0.00331196,0.00108329,-0.00525088,0.0024 6547,-0.00020026,-0.00067669,-0.00002200,0.00009698,0.00009885,-0.0010 8683,0.00014764,0.00100347,0.00008320,0.00039528,0.00019567,0.00126263 ,0.00067612,0.00326250,0.20299275,-0.00076141,0.00237178,0.00118431,-0 .00035763,-0.00234686,0.00169659,0.00228257,-0.00141103,-0.00711181,-0 .04105285,-0.06929107,-0.02783603,0.02320885,0.00494399,0.02732625,0.0 0339093,0.00173649,-0.00248121,0.00024239,-0.00007465,-0.00014736,-0.0 0002878,-0.00014195,0.00004729,0.00090412,-0.00367164,0.00427069,-0.00 070039,-0.00034015,-0.00042509,-0.00001241,0.00004972,-0.00045553,0.00 022740,-0.00011147,-0.00010708,0.00001793,-0.00000902,-0.00012889,0.00 026705,0.00080679,-0.00043625,0.03055868,0.06866731,-0.00312651,0.0071 6890,0.00409918,-0.00053719,-0.00842318,0.00451617,0.00431700,-0.00220 396,-0.02029365,-0.17292977,-0.01379334,-0.22082935,-0.01129486,-0.016 38608,-0.00367636,0.00926307,0.00062820,-0.00601024,0.00067878,-0.0001 3537,-0.00015587,0.00001731,-0.00027743,0.00021519,-0.00293414,0.00314 760,0.00370118,-0.00036337,0.00107068,0.00027992,-0.00020250,0.0002452 7,0.00097322,0.00126971,-0.00011457,-0.00091778,0.00035461,-0.00013907 ,-0.00006397,-0.00027419,0.00060786,0.00150224,0.17247918,0.02745871,0 .23183903,0.00151844,-0.00325274,-0.00144584,0.00022080,0.00331465,-0. 00198899,-0.00761051,-0.00537092,0.00469396,-0.14746399,-0.15615300,-0 .00291618,0.01466531,0.02282860,-0.00452385,-0.00265058,0.00001052,-0. 00239997,-0.00033375,0.00011883,0.00027325,-0.00006251,0.00008167,0.00 018891,-0.00084099,0.00056921,0.00318638,-0.00003345,-0.00007561,-0.00 017313,0.00025965,0.00062820,-0.00028623,-0.00029105,0.00016831,0.0001 9550,0.00091722,0.00040364,0.00023049,-0.00019482,0.00008821,0.0003190 2,-0.00993870,-0.01818645,0.00328286,0.15183892,-0.00107815,0.00240432 ,0.00117187,-0.00008656,-0.00236442,0.00121159,0.00448157,0.00216474,- 0.00414297,-0.14198435,-0.27589910,0.02046019,-0.02190126,-0.02369914, 0.00037974,0.00520314,-0.00146964,0.00317003,0.00017391,-0.00006410,-0 .00009807,0.00009350,-0.00008493,0.00001072,0.00170931,0.00067359,-0.0 0153874,0.00006720,0.00053283,0.00015183,-0.00088488,-0.00096152,0.000 38639,0.00028965,-0.00006754,-0.00016769,-0.00022205,0.00118333,0.0001 4407,0.00005150,0.00014204,0.00026325,-0.00073941,-0.00117824,0.001145 76,0.15482689,0.29868777,-0.00321383,0.00504376,0.00278464,-0.00003829 ,-0.00554860,0.00297258,0.00858800,0.00698744,-0.00813417,-0.00818686, 0.02818367,-0.05480365,0.01046127,0.00507810,0.00406155,0.00114684,0.0 0568635,-0.00090507,0.00045653,-0.00010257,-0.00023819,0.00000704,-0.0 0008110,-0.00018786,0.00290900,-0.00144929,-0.00268784,0.00023517,0.00 078958,0.00050198,0.00031129,0.00104852,0.00079093,0.00068725,-0.00016 356,-0.00043411,-0.00095328,0.00007496,0.00071853,0.00032114,-0.000144 67,0.00006298,-0.01409509,-0.02285459,0.00482107,0.00136382,-0.0225479 9,0.05067665\\-0.00012667,0.00000472,0.00001550,0.00008134,-0.00004452 ,-0.00000035,-0.00005301,0.00007753,0.00004605,0.00007726,0.00002616,- 0.00006551,-0.00002368,-0.00000312,0.00008959,0.00002346,-0.00005448,- 0.00011307,0.00003042,-0.00000582,-0.00002049,0.00000957,0.00001843,0. 00004828,0.00005090,0.00000213,0.00001289,-0.00002057,0.00000102,0.000 02813,-0.00002280,0.00001514,0.00002505,0.00002712,-0.00001781,-0.0000 1271,-0.00001786,0.00000269,-0.00002246,-0.00001251,-0.00001092,-0.000 00106,-0.00000477,-0.00001395,-0.00000770,-0.00001819,0.00000282,-0.00 002214\\\@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 20.6 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 14:15:10 2014.