Entering Link 1 = C:\G09W\l1.exe PID= 1064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Dec-2012 ****************************************** %mem=250MB %chk=H:\3rdyearlab\boatTStrial2.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=3/1; 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; ------------ boatTStrial2 ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.92628 2.06669 1.04452 C -1.58801 1.10878 0.18068 C -0.65436 -0.03406 0.47209 C 0.45341 0.25114 -0.57099 C -0.10641 1.49023 -1.2144 C 0.4822 2.68676 -1.2233 H -2.60265 2.87255 0.77185 H -1.99818 1.13959 -0.83075 H -1.07997 1.37599 -1.69533 H 1.45146 2.85009 -0.75562 H 0.0231 3.54855 -1.70056 H -1.54173 2.07948 2.06277 H -1.11747 -1.01784 0.30746 H -0.28059 -0.03102 1.50449 H 1.43914 0.41173 -0.11482 H 0.56521 -0.58463 -1.27695 -------------------------- optimisation of boattrial1 -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.26963 -0.2474 -0.69272 C 1.25168 0.71229 -1.30696 C 2.52446 0.43486 -1.59209 C 1.80799 2.07596 1.25777 C 0.81094 1.72183 0.44616 C -0.05991 0.50742 0.61806 H -0.6293 -0.39311 -1.30923 H 0.86911 1.71359 -1.51482 H 0.59596 2.33924 -0.42834 H 0.18387 -0.07222 1.51814 H -1.12986 0.75344 0.68182 H 0.69545 -1.24403 -0.51677 H 3.18874 1.17493 -2.03056 H 2.95148 -0.54804 -1.40125 H 2.06108 1.49147 2.14049 H 2.40764 2.96408 1.0764 Iteration 1 RMS(Cart)= 0.09424571 RMS(Int)= 0.90981902 Iteration 2 RMS(Cart)= 0.05297981 RMS(Int)= 0.90414292 Iteration 3 RMS(Cart)= 0.04846304 RMS(Int)= 0.90232950 Iteration 4 RMS(Cart)= 0.04412020 RMS(Int)= 0.90315230 Iteration 5 RMS(Cart)= 0.03919997 RMS(Int)= 0.90594539 Iteration 6 RMS(Cart)= 0.03517553 RMS(Int)= 0.91010097 Iteration 7 RMS(Cart)= 0.03334056 RMS(Int)= 0.91345506 Iteration 8 RMS(Cart)= 0.01798892 RMS(Int)= 0.91572881 Iteration 9 RMS(Cart)= 0.00221137 RMS(Int)= 0.91663712 Iteration 10 RMS(Cart)= 0.00094693 RMS(Int)= 0.91698645 Iteration 11 RMS(Cart)= 0.00046951 RMS(Int)= 0.91712622 Iteration 12 RMS(Cart)= 0.00026279 RMS(Int)= 0.91718594 Iteration 13 RMS(Cart)= 0.00015843 RMS(Int)= 0.91721359 Iteration 14 RMS(Cart)= 0.00009876 RMS(Int)= 0.91722753 Iteration 15 RMS(Cart)= 0.00006238 RMS(Int)= 0.91723511 Iteration 16 RMS(Cart)= 0.00003960 RMS(Int)= 0.91723947 Iteration 17 RMS(Cart)= 0.00002519 RMS(Int)= 0.91724209 Iteration 18 RMS(Cart)= 0.00001603 RMS(Int)= 0.91724370 Iteration 19 RMS(Cart)= 0.00001021 RMS(Int)= 0.91724470 Iteration 20 RMS(Cart)= 0.00000650 RMS(Int)= 0.91724533 Iteration 21 RMS(Cart)= 0.00000414 RMS(Int)= 0.91724573 Iteration 22 RMS(Cart)= 0.00000264 RMS(Int)= 0.91724598 Iteration 23 RMS(Cart)= 0.00000168 RMS(Int)= 0.91724614 Iteration 24 RMS(Cart)= 0.00000107 RMS(Int)= 0.91724625 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724631 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724635 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.91724638 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91724639 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724641 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724641 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724642 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724642 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724642 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724642 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6751 0.1613 0.1551 0.9614 2 6.3603 4.6793 -1.7175 -1.6810 0.9788 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8426 2.6870 -0.1613 -0.1556 0.9647 6 2.0633 2.0633 0.0000 0.0000 7 2.9254 4.6065 1.7175 1.6810 0.9788 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8426 2.6870 -0.1613 -0.1556 0.9647 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6751 0.1613 0.1551 0.9614 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0637 1.3992 0.3408 0.3355 0.9844 18 2.1270 2.1216 -0.0782 -0.0054 0.0687 19 2.1233 2.0947 -0.0752 -0.0286 0.3805 20 1.7109 1.7312 0.1169 0.0202 0.1732 21 1.9556 1.8687 0.0076 -0.0869 22 2.0329 2.0221 -0.0857 -0.0108 0.1261 23 2.1867 2.1879 0.0000 0.0012 24 2.0766 2.0483 -0.0284 -0.0283 0.9956 25 2.0198 2.0470 0.0284 0.0272 0.9565 26 1.7453 1.4137 -0.3408 -0.3316 0.9731 27 1.9706 2.0942 0.0782 0.1236 1.5807 28 1.9729 2.0676 0.0752 0.0947 1.2592 29 1.9447 1.8976 -0.1169 -0.0472 0.4035 30 1.9708 2.0454 -0.0076 0.0746 31 1.8615 1.8987 0.0857 0.0373 0.4347 32 1.7453 1.4137 -0.3408 -0.3316 0.9731 33 1.9708 2.0454 -0.0076 0.0746 34 1.9447 1.8976 -0.1169 -0.0472 0.4035 35 1.9729 2.0676 0.0752 0.0947 1.2592 36 1.9706 2.0942 0.0782 0.1236 1.5807 37 1.8615 1.8987 0.0857 0.0373 0.4347 38 2.1867 2.1879 0.0000 0.0012 39 2.0198 2.0470 0.0284 0.0272 0.9565 40 2.0766 2.0483 -0.0284 -0.0283 0.9956 41 1.0637 1.3992 0.3408 0.3355 0.9844 42 1.9556 1.8687 0.0076 -0.0869 43 1.7109 1.7312 0.1169 0.0202 0.1732 44 2.1233 2.0947 -0.0752 -0.0286 0.3805 45 2.1270 2.1216 -0.0782 -0.0054 0.0687 46 2.0329 2.0221 -0.0857 -0.0108 0.1261 47 1.7212 1.8941 0.1748 0.1729 0.9892 48 -1.4063 -1.2432 0.1746 0.1631 0.9341 49 3.1341 -2.7344 -2.6392 -5.8686 2.2237 50 0.0066 0.4114 0.5022 0.4048 0.8060 51 -0.0122 0.0769 -0.0085 0.0891 52 -3.1397 -3.0604 3.1329 0.0793 0.0253 53 0.0000 0.0000 0.0000 0.0000 54 -2.0073 -2.0690 -0.0470 -0.0618 1.3131 55 2.1313 2.1061 -0.0220 -0.0252 1.1457 56 -2.1313 -2.1061 0.0220 0.0252 1.1457 57 2.1447 2.1081 -0.0250 -0.0366 1.4601 58 0.0000 0.0000 0.0000 0.0000 59 2.0073 2.0690 0.0470 0.0618 1.3131 60 0.0000 0.0000 0.0000 0.0000 61 -2.1447 -2.1081 0.0250 0.0366 1.4601 62 -2.0707 -1.9012 0.1748 0.1695 0.9702 63 2.1442 2.5234 -2.6392 0.3793 -0.1437 64 0.0291 0.1257 -0.0085 0.0966 65 1.0572 1.2361 0.1746 0.1790 1.0252 66 -1.0111 -0.6224 0.5022 0.3887 0.7739 67 -3.1262 -3.0201 3.1329 0.1060 0.0338 68 0.0000 0.0000 0.0000 0.0000 69 2.1013 2.0500 -0.0470 -0.0513 1.0905 70 -2.0873 -2.0722 -0.0220 0.0151 -0.6844 71 2.0873 2.0722 0.0220 -0.0151 -0.6844 72 -2.0946 -2.1609 -0.0250 -0.0664 2.6498 73 0.0000 0.0000 0.0000 0.0000 74 -2.1013 -2.0500 0.0470 0.0513 1.0905 75 0.0000 0.0000 0.0000 0.0000 76 2.0946 2.1609 0.0250 0.0664 2.6498 77 2.0707 1.9012 -0.1748 -0.1695 0.9702 78 -1.0572 -1.2361 -0.1746 -0.1790 1.0252 79 -0.0291 -0.1257 0.0085 -0.0966 80 3.1262 3.0201 -3.1329 -0.1060 0.0338 81 -2.1442 -2.5234 2.6392 -0.3793 -0.1437 82 1.0111 0.6224 -0.5022 -0.3887 0.7739 83 -1.7212 -1.8941 -0.1748 -0.1729 0.9892 84 0.0122 -0.0769 0.0085 -0.0891 85 -3.1341 2.7344 2.6392 5.8686 2.2237 86 1.4063 1.2432 -0.1746 -0.1631 0.9341 87 3.1397 3.0604 -3.1329 -0.0793 0.0253 88 -0.0066 -0.4114 -0.5022 -0.4048 0.8060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4762 3.3657 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4376 1.5481 3.3657 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.1667 60.9441 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5603 121.8678 112.9093 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.0159 121.6552 113.0385 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1898 98.0297 111.4247 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.067 112.0451 112.9198 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8572 116.4765 106.6536 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3572 125.2894 125.2894 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3602 118.9807 115.7254 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2822 115.7254 118.9807 estimate D2E/DX2 ! ! A10 A(2,3,4) 80.998 100.0 60.9441 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.9897 112.9093 121.8678 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4633 113.0385 121.6552 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.7225 111.4247 98.0297 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.1946 112.9198 112.0451 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.7885 106.6536 116.4765 estimate D2E/DX2 ! ! A16 A(3,4,5) 80.998 100.0 60.9441 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.1946 112.9198 112.0451 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.7225 111.4247 98.0297 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4633 113.0385 121.6552 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.9898 112.9093 121.8678 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7885 106.6536 116.4765 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3572 125.2894 125.2894 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2822 115.7254 118.9807 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3602 118.9807 115.7254 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1667 60.9441 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.067 112.0451 112.9198 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.1898 98.0297 111.4247 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.0159 121.6552 113.0385 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5603 121.8678 112.9093 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8572 116.4765 106.6536 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.5237 98.6184 118.6448 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.232 -80.5744 -60.5714 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.6717 179.5722 -122.853 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.5725 0.3794 57.9308 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.4089 -0.698 -1.6673 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.3469 -179.8908 179.1165 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.5466 -115.0077 -120.398 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.6681 122.1121 119.5913 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6681 -122.1121 -119.5913 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.7853 122.8802 120.0107 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.5466 115.0077 120.398 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.7853 -122.8802 -120.0107 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.9304 -118.6448 -98.6184 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.5824 122.853 -179.5722 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.2023 1.6673 0.698 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.8255 60.5714 80.5744 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.6617 -57.9308 -0.3794 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -173.0418 -179.1165 179.8908 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4589 120.398 115.0077 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7287 -119.5913 -122.1121 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7287 119.5913 122.1121 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.8124 -120.0107 -122.8802 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.4589 -120.398 -115.0077 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.8124 120.0107 122.8802 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.9304 118.6448 98.6184 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.8255 -60.5714 -80.5744 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.2023 -1.6673 -0.698 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 173.0418 179.1165 -179.8908 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.5824 -122.853 179.5722 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.6617 57.9308 0.3794 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.5237 -98.6184 -118.6448 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.4089 0.698 1.6673 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.6717 -179.5722 122.853 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.232 80.5744 60.5714 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.3469 179.8908 -179.1165 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.5725 -0.3794 -57.9308 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 -1.588906 2.275219 0.799713 2 6 0 -1.525744 1.012612 0.162773 3 6 0 -0.990570 -0.172880 0.737190 4 6 0 0.753759 0.276204 -0.905271 5 6 0 -0.099821 1.379721 -1.179877 6 6 0 0.183008 2.731405 -0.868722 7 1 0 -2.314811 3.033976 0.495382 8 1 0 -1.916450 0.943626 -0.854452 9 1 0 -1.053131 1.165890 -1.667353 10 1 0 1.089129 2.986578 -0.312826 11 1 0 -0.293009 3.554497 -1.408348 12 1 0 -1.141985 2.412169 1.787992 13 1 0 -1.443627 -1.142023 0.511873 14 1 0 -0.700646 -0.156243 1.791161 15 1 0 1.758737 0.476935 -0.524595 16 1 0 0.802939 -0.563636 -1.603495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415578 0.000000 3 C 2.520934 1.421885 0.000000 4 C 3.520101 2.622813 2.437629 0.000000 5 C 2.634021 1.992670 2.622813 1.421885 0.000000 6 C 2.476179 2.634021 3.520101 2.520934 1.415578 7 H 1.093283 2.195261 3.477932 4.356978 3.232527 8 H 2.148648 1.091859 2.153408 2.752826 1.896370 9 H 2.757550 1.896370 2.752826 2.153408 1.091859 10 H 2.985908 3.310634 3.925539 2.794564 2.178845 11 H 2.862068 3.232527 4.356978 3.477932 2.195261 12 H 1.093246 2.178845 2.794564 3.925539 3.310634 13 H 3.432420 2.184277 1.093283 2.974587 3.320697 14 H 2.772000 2.167638 1.093246 3.094034 3.398123 15 H 4.024218 3.398123 3.094034 1.093246 2.167638 16 H 4.422153 3.320697 2.974587 1.093283 2.184277 6 7 8 9 10 6 C 0.000000 7 H 2.862068 0.000000 8 H 2.757550 2.519982 0.000000 9 H 2.148648 3.123941 1.206453 0.000000 10 H 1.093246 3.498894 3.674305 3.120725 0.000000 11 H 1.093283 2.825387 3.123941 2.519982 1.852837 12 H 2.985908 1.852837 3.120725 3.674305 3.117892 13 H 4.422153 4.265935 2.537782 3.198121 4.913281 14 H 4.024218 3.802903 3.112420 3.719355 4.184182 15 H 2.772000 4.916565 3.719355 3.112420 2.606056 16 H 3.432420 5.202736 3.198121 2.537782 3.788371 11 12 13 14 15 11 H 0.000000 12 H 3.498894 0.000000 13 H 5.202736 3.788371 0.000000 14 H 4.916565 2.606056 1.777741 0.000000 15 H 3.802903 4.184182 3.735027 3.436888 0.000000 16 H 4.265935 4.913281 3.139486 3.735027 1.777741 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718554 1.047412 1.238089 2 6 0 -0.373493 0.179743 0.996335 3 6 0 -0.373493 -1.224629 1.218815 4 6 0 -0.373493 -1.224629 -1.218815 5 6 0 -0.373493 0.179743 -0.996335 6 6 0 0.718554 1.047412 -1.238089 7 1 0 0.572078 2.116676 1.412694 8 1 0 -1.290058 0.624188 0.603227 9 1 0 -1.290058 0.624188 -0.603227 10 1 0 1.680682 0.639310 -1.558946 11 1 0 0.572078 2.116676 -1.412694 12 1 0 1.680682 0.639310 1.558946 13 1 0 -1.281468 -1.722322 1.569743 14 1 0 0.489357 -1.673013 1.718444 15 1 0 0.489357 -1.673013 -1.718444 16 1 0 -1.281468 -1.722322 -1.569743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2848423 3.7885929 2.3158166 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5170973705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.411029470 A.U. after 13 cycles Convg = 0.5757D-08 -V/T = 2.0025 ********************************************************************** 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 -- -11.17943 -11.17860 -11.17846 -11.17777 -11.17581 Alpha occ. eigenvalues -- -11.17493 -1.10933 -1.01577 -0.92384 -0.87928 Alpha occ. eigenvalues -- -0.82585 -0.71031 -0.66478 -0.60732 -0.60327 Alpha occ. eigenvalues -- -0.56703 -0.54281 -0.53083 -0.51109 -0.48715 Alpha occ. eigenvalues -- -0.43989 -0.26569 -0.25414 Alpha virt. eigenvalues -- 0.09298 0.11015 0.23609 0.29124 0.30391 Alpha virt. eigenvalues -- 0.31686 0.34752 0.34794 0.35534 0.35720 Alpha virt. eigenvalues -- 0.36964 0.39224 0.49004 0.50365 0.54012 Alpha virt. eigenvalues -- 0.58135 0.62254 0.83012 0.86550 0.94698 Alpha virt. eigenvalues -- 0.97189 0.97892 1.02569 1.02851 1.03981 Alpha virt. eigenvalues -- 1.05812 1.05938 1.10866 1.15452 1.21392 Alpha virt. eigenvalues -- 1.21410 1.25344 1.27515 1.30757 1.30986 Alpha virt. eigenvalues -- 1.34694 1.34784 1.35588 1.36004 1.37079 Alpha virt. eigenvalues -- 1.43267 1.45649 1.59808 1.62253 1.67252 Alpha virt. eigenvalues -- 1.77103 1.82362 2.06214 2.10994 2.31684 Alpha virt. eigenvalues -- 2.95003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271319 0.495493 -0.070670 -0.003607 -0.056239 -0.005770 2 C 0.495493 5.861930 0.432486 -0.054359 -0.506833 -0.056239 3 C -0.070670 0.432486 5.249120 0.074876 -0.054359 -0.003607 4 C -0.003607 -0.054359 0.074876 5.249120 0.432486 -0.070670 5 C -0.056239 -0.506833 -0.054359 0.432486 5.861930 0.495493 6 C -0.005770 -0.056239 -0.003607 -0.070670 0.495493 5.271319 7 H 0.389413 -0.047060 0.001756 -0.000027 0.000845 -0.000657 8 H -0.045480 0.423770 -0.045120 0.003013 -0.054533 0.001746 9 H 0.001746 -0.054533 0.003013 -0.045120 0.423770 -0.045480 10 H -0.000908 0.000985 0.000133 0.000591 -0.051651 0.393132 11 H -0.000657 0.000845 -0.000027 0.001756 -0.047060 0.389413 12 H 0.393132 -0.051651 0.000591 0.000133 0.000985 -0.000908 13 H 0.002009 -0.047768 0.387865 -0.001739 0.000581 -0.000011 14 H -0.000225 -0.052840 0.391239 -0.000157 0.001132 0.000103 15 H 0.000103 0.001132 -0.000157 0.391239 -0.052840 -0.000225 16 H -0.000011 0.000581 -0.001739 0.387865 -0.047768 0.002009 7 8 9 10 11 12 1 C 0.389413 -0.045480 0.001746 -0.000908 -0.000657 0.393132 2 C -0.047060 0.423770 -0.054533 0.000985 0.000845 -0.051651 3 C 0.001756 -0.045120 0.003013 0.000133 -0.000027 0.000591 4 C -0.000027 0.003013 -0.045120 0.000591 0.001756 0.000133 5 C 0.000845 -0.054533 0.423770 -0.051651 -0.047060 0.000985 6 C -0.000657 0.001746 -0.045480 0.393132 0.389413 -0.000908 7 H 0.463169 -0.000759 0.000118 0.000005 -0.000068 -0.022383 8 H -0.000759 0.505576 -0.030696 -0.000098 0.000118 0.001981 9 H 0.000118 -0.030696 0.505576 0.001981 -0.000759 -0.000098 10 H 0.000005 -0.000098 0.001981 0.466348 -0.022383 -0.000165 11 H -0.000068 0.000118 -0.000759 -0.022383 0.463169 0.000005 12 H -0.022383 0.001981 -0.000098 -0.000165 0.000005 0.466348 13 H -0.000049 -0.002142 0.000157 0.000001 0.000000 -0.000010 14 H 0.000027 0.002257 -0.000117 -0.000015 0.000001 0.001589 15 H 0.000001 -0.000117 0.002257 0.001589 0.000027 -0.000015 16 H 0.000000 0.000157 -0.002142 -0.000010 -0.000049 0.000001 13 14 15 16 1 C 0.002009 -0.000225 0.000103 -0.000011 2 C -0.047768 -0.052840 0.001132 0.000581 3 C 0.387865 0.391239 -0.000157 -0.001739 4 C -0.001739 -0.000157 0.391239 0.387865 5 C 0.000581 0.001132 -0.052840 -0.047768 6 C -0.000011 0.000103 -0.000225 0.002009 7 H -0.000049 0.000027 0.000001 0.000000 8 H -0.002142 0.002257 -0.000117 0.000157 9 H 0.000157 -0.000117 0.002257 -0.002142 10 H 0.000001 -0.000015 0.001589 -0.000010 11 H 0.000000 0.000001 0.000027 -0.000049 12 H -0.000010 0.001589 -0.000015 0.000001 13 H 0.482607 -0.032477 0.000011 -0.000108 14 H -0.032477 0.486152 -0.000137 0.000011 15 H 0.000011 -0.000137 0.486152 -0.032477 16 H -0.000108 0.000011 -0.032477 0.482607 Mulliken atomic charges: 1 1 C -0.369647 2 C -0.345942 3 C -0.365402 4 C -0.365402 5 C -0.345942 6 C -0.369647 7 H 0.215670 8 H 0.240328 9 H 0.240328 10 H 0.210462 11 H 0.215670 12 H 0.210462 13 H 0.211074 14 H 0.203456 15 H 0.203456 16 H 0.211074 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056485 2 C -0.105613 3 C 0.049128 4 C 0.049128 5 C -0.105613 6 C 0.056485 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.1921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1821 Y= 0.4976 Z= 0.0000 Tot= 0.5299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7805 YY= -37.4077 ZZ= -42.7586 XY= 0.2106 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2018 YY= 1.5745 ZZ= -3.7763 XY= 0.2106 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2807 YYY= 6.6108 ZZZ= 0.0000 XYY= -0.6103 XXY= -1.1486 XXZ= 0.0000 XZZ= 4.6422 YZZ= -5.6269 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2564 YYYY= -291.6931 ZZZZ= -427.1301 XXXY= -48.7033 XXXZ= 0.0000 YYYX= -46.4679 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1305 XXZZ= -82.8363 YYZZ= -100.7470 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.3406 N-N= 2.265170973705D+02 E-N=-9.906779388621D+02 KE= 2.308284317525D+02 Symmetry A' KE= 1.149077362078D+02 Symmetry A" KE= 1.159206955447D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008832939 -0.053956879 -0.005375765 2 6 -0.110866652 -0.001942337 0.125290696 3 6 -0.015960179 0.022312371 0.001867879 4 6 -0.003696767 0.025469632 -0.009679355 5 6 0.124005810 0.058526466 -0.095865309 6 6 0.009255622 -0.049299910 -0.022407962 7 1 0.017482149 -0.007985264 -0.006064255 8 1 -0.043960176 -0.011641144 0.063863159 9 1 0.065713797 0.016594835 -0.039405898 10 1 -0.012158653 -0.005559600 -0.005782522 11 1 -0.004164106 -0.013558174 0.014317867 12 1 -0.003817013 -0.003412013 -0.013637013 13 1 0.014008361 0.011592551 -0.016110811 14 1 0.007929923 0.007955116 -0.014227869 15 1 -0.016008875 0.001791982 0.008312913 16 1 -0.018930300 0.003112368 0.014904246 ------------------------------------------------------------------- Cartesian Forces: Max 0.125290696 RMS 0.040543654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.112997239 RMS 0.036810924 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 --- 0.00732 0.01763 0.01841 0.01841 0.03172 Eigenvalues --- 0.03227 0.03671 0.03852 0.04858 0.04873 Eigenvalues --- 0.05067 0.05092 0.05178 0.05972 0.07412 Eigenvalues --- 0.07465 0.07726 0.08236 0.08393 0.08838 Eigenvalues --- 0.08843 0.10062 0.10231 0.12580 0.15996 Eigenvalues --- 0.16000 0.17475 0.21943 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34440 Eigenvalues --- 0.34440 0.34599 0.34599 0.38110 0.40746 Eigenvalues --- 0.41717 0.428831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D11 1 0.23037 0.22311 0.22217 0.22217 0.22136 D15 D12 D27 D28 D23 1 0.22136 0.21962 0.21398 0.20116 0.20116 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05473 -0.05473 0.01906 0.05092 2 R2 -0.58247 0.58247 0.00000 0.01763 3 R3 0.00413 -0.00413 0.03468 0.01841 4 R4 0.00303 -0.00303 0.00000 0.01841 5 R5 -0.05472 0.05472 -0.06993 0.03172 6 R6 0.00000 0.00000 0.00000 0.03227 7 R7 0.58247 -0.58247 0.00000 0.03671 8 R8 -0.00413 0.00413 0.07089 0.03852 9 R9 -0.00303 0.00303 0.00209 0.04858 10 R10 -0.05472 0.05472 0.00000 0.04873 11 R11 -0.00303 0.00303 0.00000 0.05067 12 R12 -0.00413 0.00413 0.00000 0.00732 13 R13 0.05473 -0.05473 -0.00612 0.05178 14 R14 0.00000 0.00000 -0.00144 0.05972 15 R15 0.00303 -0.00303 0.00000 0.07412 16 R16 0.00413 -0.00413 -0.01028 0.07465 17 A1 0.11366 -0.11366 -0.01328 0.07726 18 A2 -0.01399 0.01399 0.00000 0.08236 19 A3 -0.01326 0.01326 0.00075 0.08393 20 A4 0.03510 -0.03510 0.00000 0.08838 21 A5 -0.00581 0.00581 0.00073 0.08843 22 A6 -0.01875 0.01875 0.00000 0.10062 23 A7 0.00038 -0.00038 -0.08369 0.10231 24 A8 -0.00978 0.00978 0.00000 0.12580 25 A9 0.00940 -0.00940 0.00088 0.15996 26 A10 -0.11335 0.11335 0.00000 0.16000 27 A11 0.03648 -0.03648 0.00000 0.17475 28 A12 0.03439 -0.03439 0.06594 0.21943 29 A13 -0.03827 0.03827 -0.00166 0.34433 30 A14 0.00316 -0.00316 0.00000 0.34436 31 A15 0.03169 -0.03169 -0.01411 0.34436 32 A16 -0.11335 0.11335 0.00000 0.34436 33 A17 0.00316 -0.00316 0.00098 0.34439 34 A18 -0.03827 0.03827 0.00000 0.34440 35 A19 0.03439 -0.03439 -0.01290 0.34440 36 A20 0.03648 -0.03648 0.00000 0.34440 37 A21 0.03169 -0.03169 -0.02991 0.34599 38 A22 0.00038 -0.00038 -0.00558 0.34599 39 A23 0.00940 -0.00940 0.00000 0.38110 40 A24 -0.00978 0.00978 0.00000 0.40746 41 A25 0.11366 -0.11366 -0.01930 0.41717 42 A26 -0.00581 0.00581 -0.07247 0.42883 43 A27 0.03510 -0.03510 0.000001000.00000 44 A28 -0.01326 0.01326 0.000001000.00000 45 A29 -0.01399 0.01399 0.000001000.00000 46 A30 -0.01875 0.01875 0.000001000.00000 47 D1 0.05544 -0.05544 0.000001000.00000 48 D2 0.05513 -0.05513 0.000001000.00000 49 D3 0.16697 -0.16697 0.000001000.00000 50 D4 0.16665 -0.16665 0.000001000.00000 51 D5 -0.00104 0.00104 0.000001000.00000 52 D6 -0.00135 0.00135 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01530 0.01530 0.000001000.00000 55 D9 -0.00826 0.00826 0.000001000.00000 56 D10 0.00826 -0.00826 0.000001000.00000 57 D11 -0.00705 0.00705 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01530 -0.01530 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00705 -0.00705 0.000001000.00000 62 D16 0.05564 -0.05564 0.000001000.00000 63 D17 0.16252 -0.16252 0.000001000.00000 64 D18 0.00268 -0.00268 0.000001000.00000 65 D19 0.05591 -0.05591 0.000001000.00000 66 D20 0.16279 -0.16279 0.000001000.00000 67 D21 0.00295 -0.00295 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01724 0.01724 0.000001000.00000 70 D24 -0.00435 0.00435 0.000001000.00000 71 D25 0.00435 -0.00435 0.000001000.00000 72 D26 -0.01289 0.01289 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01724 -0.01724 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01289 -0.01289 0.000001000.00000 77 D31 -0.05564 0.05564 0.000001000.00000 78 D32 -0.05591 0.05591 0.000001000.00000 79 D33 -0.00268 0.00268 0.000001000.00000 80 D34 -0.00295 0.00295 0.000001000.00000 81 D35 -0.16252 0.16252 0.000001000.00000 82 D36 -0.16279 0.16279 0.000001000.00000 83 D37 -0.05544 0.05544 0.000001000.00000 84 D38 0.00104 -0.00104 0.000001000.00000 85 D39 -0.16697 0.16697 0.000001000.00000 86 D40 -0.05513 0.05513 0.000001000.00000 87 D41 0.00135 -0.00135 0.000001000.00000 88 D42 -0.16665 0.16665 0.000001000.00000 RFO step: Lambda0=5.726277625D-02 Lambda=-1.27039097D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.03525829 RMS(Int)= 0.00317726 Iteration 2 RMS(Cart)= 0.00446051 RMS(Int)= 0.00025468 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025467 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67505 -0.08909 0.00000 0.00963 0.00964 2.68469 R2 4.67930 0.11300 0.00000 -0.16181 -0.16189 4.51741 R3 2.06601 -0.01546 0.00000 -0.00044 -0.00044 2.06556 R4 2.06594 -0.01432 0.00000 -0.00068 -0.00068 2.06526 R5 2.68697 -0.05796 0.00000 -0.02455 -0.02456 2.66241 R6 2.06332 -0.04303 0.00000 -0.00512 -0.00512 2.05820 R7 4.60645 0.08826 0.00000 0.23022 0.23030 4.83675 R8 2.06601 -0.01276 0.00000 -0.00293 -0.00293 2.06308 R9 2.06594 -0.01149 0.00000 -0.00240 -0.00240 2.06353 R10 2.68697 -0.05796 0.00000 -0.02455 -0.02456 2.66241 R11 2.06594 -0.01149 0.00000 -0.00240 -0.00240 2.06353 R12 2.06601 -0.01276 0.00000 -0.00293 -0.00293 2.06308 R13 2.67505 -0.08909 0.00000 0.00963 0.00964 2.68469 R14 2.06332 -0.04303 0.00000 -0.00512 -0.00512 2.05820 R15 2.06594 -0.01432 0.00000 -0.00068 -0.00068 2.06526 R16 2.06601 -0.01546 0.00000 -0.00044 -0.00044 2.06556 A1 1.39917 0.04243 0.00000 0.04988 0.04977 1.44895 A2 2.12163 -0.00342 0.00000 -0.00580 -0.00694 2.11469 A3 2.09467 -0.00631 0.00000 -0.00563 -0.00583 2.08885 A4 1.73119 0.01530 0.00000 0.01578 0.01611 1.74730 A5 1.86867 -0.05313 0.00000 -0.01405 -0.01407 1.85461 A6 2.02209 0.00759 0.00000 -0.00530 -0.00556 2.01653 A7 2.18790 0.06063 0.00000 0.00845 0.00847 2.19636 A8 2.04832 -0.03111 0.00000 -0.00766 -0.00767 2.04065 A9 2.04696 -0.02961 0.00000 -0.00082 -0.00084 2.04613 A10 1.41368 0.04912 0.00000 -0.02639 -0.02645 1.38723 A11 2.09422 -0.00992 0.00000 0.01053 0.01007 2.10429 A12 2.06758 -0.01345 0.00000 0.00888 0.00841 2.07598 A13 1.89757 0.01096 0.00000 -0.01070 -0.01059 1.88698 A14 2.04543 -0.05680 0.00000 -0.01213 -0.01198 2.03345 A15 1.89872 0.01844 0.00000 0.01417 0.01383 1.91255 A16 1.41368 0.04912 0.00000 -0.02639 -0.02645 1.38723 A17 2.04543 -0.05680 0.00000 -0.01213 -0.01198 2.03345 A18 1.89757 0.01096 0.00000 -0.01070 -0.01059 1.88698 A19 2.06758 -0.01345 0.00000 0.00888 0.00841 2.07598 A20 2.09422 -0.00992 0.00000 0.01053 0.01007 2.10429 A21 1.89872 0.01844 0.00000 0.01417 0.01383 1.91255 A22 2.18790 0.06063 0.00000 0.00845 0.00847 2.19636 A23 2.04696 -0.02961 0.00000 -0.00082 -0.00084 2.04613 A24 2.04832 -0.03111 0.00000 -0.00766 -0.00767 2.04065 A25 1.39917 0.04243 0.00000 0.04988 0.04977 1.44895 A26 1.86867 -0.05313 0.00000 -0.01405 -0.01407 1.85461 A27 1.73119 0.01530 0.00000 0.01578 0.01611 1.74730 A28 2.09467 -0.00631 0.00000 -0.00563 -0.00583 2.08885 A29 2.12163 -0.00342 0.00000 -0.00580 -0.00694 2.11469 A30 2.02209 0.00759 0.00000 -0.00530 -0.00556 2.01653 D1 1.89410 -0.07239 0.00000 -0.00246 -0.00251 1.89159 D2 -1.24323 -0.04845 0.00000 0.00454 0.00449 -1.23874 D3 -2.73444 -0.02838 0.00000 0.04688 0.04671 -2.68773 D4 0.41142 -0.00445 0.00000 0.05388 0.05371 0.46513 D5 0.07695 -0.03464 0.00000 -0.01395 -0.01392 0.06303 D6 -3.06038 -0.01070 0.00000 -0.00695 -0.00692 -3.06730 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06903 -0.00584 0.00000 -0.00726 -0.00694 -2.07597 D9 2.10606 -0.00148 0.00000 -0.00332 -0.00272 2.10333 D10 -2.10606 0.00148 0.00000 0.00332 0.00272 -2.10333 D11 2.10810 -0.00436 0.00000 -0.00394 -0.00422 2.10388 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.06903 0.00584 0.00000 0.00726 0.00694 2.07597 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10810 0.00436 0.00000 0.00394 0.00422 -2.10388 D16 -1.90119 0.06947 0.00000 0.03980 0.03971 -1.86149 D17 2.52344 0.02961 0.00000 0.06674 0.06689 2.59033 D18 0.12570 0.02931 0.00000 0.01287 0.01273 0.13844 D19 1.23614 0.04555 0.00000 0.03279 0.03267 1.26881 D20 -0.62241 0.00569 0.00000 0.05973 0.05985 -0.56257 D21 -3.02015 0.00539 0.00000 0.00586 0.00569 -3.01445 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05004 0.00421 0.00000 -0.00416 -0.00410 2.04595 D24 -2.07221 -0.00430 0.00000 -0.00316 -0.00321 -2.07542 D25 2.07221 0.00430 0.00000 0.00316 0.00321 2.07542 D26 -2.16093 0.00851 0.00000 -0.00100 -0.00089 -2.16182 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05004 -0.00421 0.00000 0.00416 0.00410 -2.04595 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16093 -0.00851 0.00000 0.00100 0.00089 2.16182 D31 1.90119 -0.06947 0.00000 -0.03980 -0.03971 1.86149 D32 -1.23614 -0.04555 0.00000 -0.03279 -0.03267 -1.26881 D33 -0.12570 -0.02931 0.00000 -0.01287 -0.01273 -0.13844 D34 3.02015 -0.00539 0.00000 -0.00586 -0.00569 3.01445 D35 -2.52344 -0.02961 0.00000 -0.06674 -0.06689 -2.59033 D36 0.62241 -0.00569 0.00000 -0.05973 -0.05985 0.56257 D37 -1.89410 0.07239 0.00000 0.00246 0.00251 -1.89159 D38 -0.07695 0.03464 0.00000 0.01395 0.01392 -0.06303 D39 2.73444 0.02838 0.00000 -0.04688 -0.04671 2.68773 D40 1.24323 0.04845 0.00000 -0.00454 -0.00449 1.23874 D41 3.06038 0.01070 0.00000 0.00695 0.00692 3.06730 D42 -0.41142 0.00445 0.00000 -0.05388 -0.05371 -0.46513 Item Value Threshold Converged? Maximum Force 0.112997 0.000450 NO RMS Force 0.036811 0.000300 NO Maximum Displacement 0.095167 0.001800 NO RMS Displacement 0.038431 0.001200 NO Predicted change in Energy=-1.898094D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554817 2.287134 0.775603 2 6 0 -1.541666 0.997136 0.180575 3 6 0 -1.040930 -0.179294 0.772387 4 6 0 0.790605 0.292242 -0.952188 5 6 0 -0.078190 1.373913 -1.197435 6 6 0 0.155794 2.727538 -0.835110 7 1 0 -2.292871 3.037991 0.481925 8 1 0 -1.946491 0.914780 -0.827187 9 1 0 -1.018509 1.153693 -1.700975 10 1 0 1.051826 2.988406 -0.266358 11 1 0 -0.307574 3.549113 -1.387431 12 1 0 -1.096757 2.435245 1.756749 13 1 0 -1.484118 -1.149634 0.540205 14 1 0 -0.739865 -0.156153 1.821783 15 1 0 1.789189 0.494961 -0.559575 16 1 0 0.833244 -0.553021 -1.641823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420679 0.000000 3 C 2.519396 1.408887 0.000000 4 C 3.530703 2.686916 2.559497 0.000000 5 C 2.628170 2.045149 2.686916 1.408887 0.000000 6 C 2.390511 2.628170 3.530703 2.519396 1.420679 7 H 1.093049 2.195498 3.464483 4.370771 3.239478 8 H 2.146089 1.089151 2.139082 2.809782 1.959192 9 H 2.775924 1.959192 2.809782 2.139082 1.089151 10 H 2.893450 3.300168 3.936107 2.794262 2.179547 11 H 2.797664 3.239478 4.370771 3.464483 2.195498 12 H 1.092888 2.179547 2.794262 3.936107 3.300168 13 H 3.445546 2.177445 1.091735 3.079059 3.371100 14 H 2.779981 2.160214 1.091975 3.199737 3.448854 15 H 4.022059 3.448854 3.199737 1.091975 2.160214 16 H 4.428686 3.371100 3.079059 1.091735 2.177445 6 7 8 9 10 6 C 0.000000 7 H 2.797664 0.000000 8 H 2.775924 2.518288 0.000000 9 H 2.146089 3.152718 1.296817 0.000000 10 H 1.092888 3.427737 3.688408 3.116181 0.000000 11 H 1.093049 2.774372 3.152718 2.518288 1.849099 12 H 2.893450 1.849099 3.116181 3.688408 3.002559 13 H 4.428686 4.265405 2.518999 3.247306 4.919851 14 H 4.022059 3.795999 3.101594 3.768709 4.178366 15 H 2.779981 4.920867 3.768709 3.101594 2.616667 16 H 3.445546 5.213278 3.247306 2.518999 3.805442 11 12 13 14 15 11 H 0.000000 12 H 3.427737 0.000000 13 H 5.213278 3.805442 0.000000 14 H 4.920867 2.616667 1.784197 0.000000 15 H 3.795999 4.178366 3.824754 3.534252 0.000000 16 H 4.265405 4.919851 3.238419 3.824754 1.784197 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725859 1.047910 1.195255 2 6 0 -0.377474 0.169749 1.022575 3 6 0 -0.377474 -1.215467 1.279748 4 6 0 -0.377474 -1.215467 -1.279748 5 6 0 -0.377474 0.169749 -1.022575 6 6 0 0.725859 1.047910 -1.195255 7 1 0 0.576012 2.113492 1.387186 8 1 0 -1.302061 0.607229 0.648409 9 1 0 -1.302061 0.607229 -0.648409 10 1 0 1.694890 0.645751 -1.501280 11 1 0 0.576012 2.113492 -1.387186 12 1 0 1.694890 0.645751 1.501280 13 1 0 -1.285762 -1.717128 1.619209 14 1 0 0.491454 -1.662498 1.767126 15 1 0 0.491454 -1.662498 -1.767126 16 1 0 -1.285762 -1.717128 -1.619209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2907744 3.7127458 2.2895035 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7587315984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.437894837 A.U. after 13 cycles Convg = 0.5750D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015238768 -0.021836133 -0.013716348 2 6 -0.087844663 -0.040171751 0.109496592 3 6 -0.044632655 0.037374163 0.010425553 4 6 0.001275874 0.049193487 -0.032801936 5 6 0.118299748 0.012900907 -0.084609068 6 6 -0.007837031 -0.027777084 0.008011834 7 1 0.014093045 -0.010105149 -0.004025144 8 1 -0.034146704 -0.008306988 0.051758201 9 1 0.052925018 0.014109956 -0.030228569 10 1 -0.011247528 -0.005563116 -0.007022743 11 1 -0.001557077 -0.014134332 0.010711017 12 1 -0.005034025 -0.003963426 -0.012873380 13 1 0.017060889 0.009869823 -0.017420114 14 1 0.008104199 0.006975882 -0.013326378 15 1 -0.014885571 0.001057079 0.008320799 16 1 -0.019812287 0.000376684 0.017299684 ------------------------------------------------------------------- Cartesian Forces: Max 0.118299748 RMS 0.036018645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.091686730 RMS 0.030759902 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 --- -0.15723 0.00718 0.01775 0.01841 0.01974 Eigenvalues --- 0.03209 0.03437 0.03795 0.04749 0.04763 Eigenvalues --- 0.05226 0.05276 0.05594 0.06014 0.07434 Eigenvalues --- 0.07457 0.07822 0.08113 0.08260 0.08667 Eigenvalues --- 0.08726 0.10088 0.11356 0.12456 0.15980 Eigenvalues --- 0.15999 0.17538 0.21962 0.34401 0.34434 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34440 Eigenvalues --- 0.34440 0.34573 0.34599 0.37553 0.38212 Eigenvalues --- 0.40721 0.428161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 1 0.57709 -0.57519 -0.17156 0.17156 0.17139 D3 D35 D17 D36 D20 1 -0.17139 0.16876 -0.16876 0.16848 -0.16848 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05449 -0.05449 -0.02184 -0.15723 2 R2 -0.57709 0.57709 0.00000 0.00718 3 R3 0.00411 -0.00411 0.00000 0.01775 4 R4 0.00303 -0.00303 0.00000 0.01841 5 R5 -0.05419 0.05419 0.00622 0.01974 6 R6 0.00014 -0.00014 0.00000 0.03209 7 R7 0.57519 -0.57519 -0.01398 0.03437 8 R8 -0.00402 0.00402 0.00000 0.03795 9 R9 -0.00295 0.00295 0.00999 0.04749 10 R10 -0.05419 0.05419 0.00000 0.04763 11 R11 -0.00295 0.00295 0.03708 0.05226 12 R12 -0.00402 0.00402 0.00000 0.05276 13 R13 0.05449 -0.05449 0.04882 0.05594 14 R14 0.00014 -0.00014 0.00666 0.06014 15 R15 0.00303 -0.00303 -0.00238 0.07434 16 R16 0.00411 -0.00411 0.00000 0.07457 17 A1 0.11183 -0.11183 -0.00434 0.07822 18 A2 -0.01998 0.01998 0.00000 0.08113 19 A3 -0.01578 0.01578 -0.00342 0.08260 20 A4 0.04189 -0.04189 0.00221 0.08667 21 A5 0.00136 -0.00136 0.00000 0.08726 22 A6 -0.02311 0.02311 0.00000 0.10088 23 A7 -0.00033 0.00033 -0.08603 0.11356 24 A8 -0.00930 0.00930 0.00000 0.12456 25 A9 0.00962 -0.00962 0.00014 0.15980 26 A10 -0.11257 0.11257 0.00000 0.15999 27 A11 0.03381 -0.03381 0.00000 0.17538 28 A12 0.03243 -0.03243 0.05702 0.21962 29 A13 -0.04302 0.04302 -0.00988 0.34401 30 A14 -0.00234 0.00234 0.00014 0.34434 31 A15 0.03508 -0.03508 0.00000 0.34436 32 A16 -0.11257 0.11257 0.00000 0.34436 33 A17 -0.00234 0.00234 -0.00064 0.34439 34 A18 -0.04302 0.04302 -0.00256 0.34440 35 A19 0.03243 -0.03243 0.00000 0.34440 36 A20 0.03381 -0.03381 0.00000 0.34440 37 A21 0.03508 -0.03508 -0.02927 0.34573 38 A22 -0.00033 0.00033 0.00000 0.34599 39 A23 0.00962 -0.00962 -0.01994 0.37553 40 A24 -0.00930 0.00930 0.00000 0.38212 41 A25 0.11183 -0.11183 0.00000 0.40721 42 A26 0.00136 -0.00136 -0.06714 0.42816 43 A27 0.04189 -0.04189 0.000001000.00000 44 A28 -0.01578 0.01578 0.000001000.00000 45 A29 -0.01998 0.01998 0.000001000.00000 46 A30 -0.02311 0.02311 0.000001000.00000 47 D1 0.05515 -0.05515 0.000001000.00000 48 D2 0.05532 -0.05532 0.000001000.00000 49 D3 0.17139 -0.17139 0.000001000.00000 50 D4 0.17156 -0.17156 0.000001000.00000 51 D5 -0.00834 0.00834 0.000001000.00000 52 D6 -0.00817 0.00817 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01328 0.01328 0.000001000.00000 55 D9 -0.00678 0.00678 0.000001000.00000 56 D10 0.00678 -0.00678 0.000001000.00000 57 D11 -0.00651 0.00651 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01328 -0.01328 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00651 -0.00651 0.000001000.00000 62 D16 0.05437 -0.05437 0.000001000.00000 63 D17 0.16876 -0.16876 0.000001000.00000 64 D18 -0.00562 0.00562 0.000001000.00000 65 D19 0.05410 -0.05410 0.000001000.00000 66 D20 0.16848 -0.16848 0.000001000.00000 67 D21 -0.00589 0.00589 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01622 0.01622 0.000001000.00000 70 D24 -0.00641 0.00641 0.000001000.00000 71 D25 0.00641 -0.00641 0.000001000.00000 72 D26 -0.00981 0.00981 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01622 -0.01622 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00981 -0.00981 0.000001000.00000 77 D31 -0.05437 0.05437 0.000001000.00000 78 D32 -0.05410 0.05410 0.000001000.00000 79 D33 0.00562 -0.00562 0.000001000.00000 80 D34 0.00589 -0.00589 0.000001000.00000 81 D35 -0.16876 0.16876 0.000001000.00000 82 D36 -0.16848 0.16848 0.000001000.00000 83 D37 -0.05515 0.05515 0.000001000.00000 84 D38 0.00834 -0.00834 0.000001000.00000 85 D39 -0.17139 0.17139 0.000001000.00000 86 D40 -0.05532 0.05532 0.000001000.00000 87 D41 0.00817 -0.00817 0.000001000.00000 88 D42 -0.17156 0.17156 0.000001000.00000 RFO step: Lambda0=2.977163380D-03 Lambda=-8.84787233D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07129098 RMS(Int)= 0.00248186 Iteration 2 RMS(Cart)= 0.00323472 RMS(Int)= 0.00048890 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00048886 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048886 ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68469 -0.05441 0.00000 -0.03243 -0.03243 2.65226 R2 4.51741 0.07204 0.00000 0.20512 0.20513 4.72254 R3 2.06556 -0.01538 0.00000 -0.01069 -0.01069 2.05488 R4 2.06526 -0.01420 0.00000 -0.00980 -0.00980 2.05546 R5 2.66241 -0.07747 0.00000 -0.04142 -0.04142 2.62100 R6 2.05820 -0.03457 0.00000 -0.02214 -0.02214 2.03606 R7 4.83675 0.09169 0.00000 0.09989 0.09989 4.93663 R8 2.06308 -0.01199 0.00000 -0.00757 -0.00757 2.05551 R9 2.06353 -0.01042 0.00000 -0.00658 -0.00658 2.05695 R10 2.66241 -0.07747 0.00000 -0.04142 -0.04142 2.62100 R11 2.06353 -0.01042 0.00000 -0.00658 -0.00658 2.05695 R12 2.06308 -0.01199 0.00000 -0.00757 -0.00757 2.05551 R13 2.68469 -0.05441 0.00000 -0.03243 -0.03243 2.65226 R14 2.05820 -0.03457 0.00000 -0.02214 -0.02214 2.03606 R15 2.06526 -0.01420 0.00000 -0.00980 -0.00980 2.05546 R16 2.06556 -0.01538 0.00000 -0.01069 -0.01069 2.05488 A1 1.44895 0.03994 0.00000 0.04336 0.04243 1.49138 A2 2.11469 -0.00476 0.00000 -0.00399 -0.00443 2.11025 A3 2.08885 -0.00598 0.00000 -0.00604 -0.00526 2.08359 A4 1.74730 0.01126 0.00000 0.00959 0.01010 1.75740 A5 1.85461 -0.04377 0.00000 -0.05118 -0.05101 1.80359 A6 2.01653 0.00724 0.00000 0.00865 0.00843 2.02495 A7 2.19636 0.04592 0.00000 0.03252 0.03257 2.22893 A8 2.04065 -0.02196 0.00000 -0.01369 -0.01401 2.02664 A9 2.04613 -0.02416 0.00000 -0.01918 -0.01949 2.02664 A10 1.38723 0.03403 0.00000 0.06286 0.06214 1.44937 A11 2.10429 -0.00574 0.00000 -0.00963 -0.01057 2.09372 A12 2.07598 -0.00890 0.00000 -0.01292 -0.01142 2.06457 A13 1.88698 0.00879 0.00000 0.01289 0.01336 1.90033 A14 2.03345 -0.04743 0.00000 -0.06393 -0.06395 1.96950 A15 1.91255 0.01561 0.00000 0.01331 0.01287 1.92541 A16 1.38723 0.03403 0.00000 0.06286 0.06214 1.44937 A17 2.03345 -0.04743 0.00000 -0.06393 -0.06395 1.96950 A18 1.88698 0.00879 0.00000 0.01289 0.01336 1.90033 A19 2.07598 -0.00890 0.00000 -0.01292 -0.01142 2.06457 A20 2.10429 -0.00574 0.00000 -0.00963 -0.01057 2.09372 A21 1.91255 0.01561 0.00000 0.01331 0.01287 1.92541 A22 2.19636 0.04592 0.00000 0.03252 0.03257 2.22893 A23 2.04613 -0.02416 0.00000 -0.01918 -0.01949 2.02664 A24 2.04065 -0.02196 0.00000 -0.01369 -0.01401 2.02664 A25 1.44895 0.03994 0.00000 0.04336 0.04243 1.49138 A26 1.85461 -0.04377 0.00000 -0.05118 -0.05101 1.80359 A27 1.74730 0.01126 0.00000 0.00959 0.01010 1.75740 A28 2.08885 -0.00598 0.00000 -0.00604 -0.00526 2.08359 A29 2.11469 -0.00476 0.00000 -0.00399 -0.00443 2.11025 A30 2.01653 0.00724 0.00000 0.00865 0.00843 2.02495 D1 1.89159 -0.05889 0.00000 -0.10370 -0.10398 1.78761 D2 -1.23874 -0.03707 0.00000 -0.06559 -0.06560 -1.30434 D3 -2.68773 -0.02181 0.00000 -0.06658 -0.06697 -2.75470 D4 0.46513 0.00001 0.00000 -0.02847 -0.02859 0.43654 D5 0.06303 -0.03061 0.00000 -0.06879 -0.06883 -0.00580 D6 -3.06730 -0.00879 0.00000 -0.03068 -0.03045 -3.09775 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07597 -0.00344 0.00000 -0.00413 -0.00341 -2.07938 D9 2.10333 0.00013 0.00000 0.00144 0.00192 2.10525 D10 -2.10333 -0.00013 0.00000 -0.00144 -0.00192 -2.10525 D11 2.10388 -0.00357 0.00000 -0.00557 -0.00533 2.09855 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07597 0.00344 0.00000 0.00413 0.00341 2.07938 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10388 0.00357 0.00000 0.00557 0.00533 -2.09855 D16 -1.86149 0.06064 0.00000 0.09391 0.09406 -1.76742 D17 2.59033 0.03111 0.00000 0.04329 0.04371 2.63403 D18 0.13844 0.02375 0.00000 0.05305 0.05309 0.19153 D19 1.26881 0.03877 0.00000 0.05573 0.05571 1.32452 D20 -0.56257 0.00924 0.00000 0.00511 0.00536 -0.55721 D21 -3.01445 0.00188 0.00000 0.01487 0.01474 -2.99971 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04595 0.00361 0.00000 0.01175 0.01040 2.05635 D24 -2.07542 -0.00291 0.00000 -0.00651 -0.00747 -2.08288 D25 2.07542 0.00291 0.00000 0.00651 0.00747 2.08288 D26 -2.16182 0.00653 0.00000 0.01825 0.01787 -2.14395 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04595 -0.00361 0.00000 -0.01175 -0.01040 -2.05635 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16182 -0.00653 0.00000 -0.01825 -0.01787 2.14395 D31 1.86149 -0.06064 0.00000 -0.09391 -0.09406 1.76742 D32 -1.26881 -0.03877 0.00000 -0.05573 -0.05571 -1.32452 D33 -0.13844 -0.02375 0.00000 -0.05305 -0.05309 -0.19153 D34 3.01445 -0.00188 0.00000 -0.01487 -0.01474 2.99971 D35 -2.59033 -0.03111 0.00000 -0.04329 -0.04371 -2.63403 D36 0.56257 -0.00924 0.00000 -0.00511 -0.00536 0.55721 D37 -1.89159 0.05889 0.00000 0.10370 0.10398 -1.78761 D38 -0.06303 0.03061 0.00000 0.06879 0.06883 0.00580 D39 2.68773 0.02181 0.00000 0.06658 0.06697 2.75470 D40 1.23874 0.03707 0.00000 0.06559 0.06560 1.30434 D41 3.06730 0.00879 0.00000 0.03068 0.03045 3.09775 D42 -0.46513 -0.00001 0.00000 0.02847 0.02859 -0.43654 Item Value Threshold Converged? Maximum Force 0.091687 0.000450 NO RMS Force 0.030760 0.000300 NO Maximum Displacement 0.285452 0.001800 NO RMS Displacement 0.072346 0.001200 NO Predicted change in Energy=-1.023472D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595490 2.270236 0.808337 2 6 0 -1.623417 0.978473 0.260228 3 6 0 -1.066127 -0.178042 0.785193 4 6 0 0.803232 0.303231 -0.974996 5 6 0 0.005513 1.397847 -1.273573 6 6 0 0.192796 2.730637 -0.875515 7 1 0 -2.336385 3.013710 0.524177 8 1 0 -2.097545 0.881851 -0.702443 9 1 0 -0.885891 1.193796 -1.843337 10 1 0 1.053797 2.988667 -0.262980 11 1 0 -0.259378 3.548443 -1.431533 12 1 0 -1.093616 2.435807 1.759025 13 1 0 -1.514623 -1.144682 0.566984 14 1 0 -0.698318 -0.154594 1.809390 15 1 0 1.775825 0.482384 -0.520264 16 1 0 0.858497 -0.533714 -1.667546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403515 0.000000 3 C 2.504961 1.386971 0.000000 4 C 3.578164 2.805416 2.612354 0.000000 5 C 2.767422 2.276364 2.805416 1.386971 0.000000 6 C 2.499059 2.767422 3.578164 2.504961 1.403515 7 H 1.087394 2.172598 3.445137 4.410376 3.365621 8 H 2.112375 1.077436 2.097679 2.970454 2.239486 9 H 2.948496 2.239486 2.970454 2.097679 1.077436 10 H 2.946622 3.388525 3.952314 2.789501 2.156596 11 H 2.904484 3.365621 4.410376 3.445137 2.172598 12 H 1.087704 2.156596 2.789501 3.952314 3.388525 13 H 3.424392 2.147958 1.087730 3.137931 3.487538 14 H 2.772513 2.130623 1.088491 3.196415 3.522799 15 H 4.040713 3.522799 3.196415 1.088491 2.130623 16 H 4.473722 3.487538 3.137931 1.087730 2.147958 6 7 8 9 10 6 C 0.000000 7 H 2.904484 0.000000 8 H 2.948496 2.471127 0.000000 9 H 2.112375 3.319811 1.693239 0.000000 10 H 1.087704 3.480456 3.816118 3.079201 0.000000 11 H 1.087394 2.902533 3.319811 2.471127 1.844802 12 H 2.946622 1.844802 3.079201 3.816118 3.000923 13 H 4.473722 4.239028 2.461316 3.416640 4.936618 14 H 4.040713 3.791198 3.056364 3.898174 4.152675 15 H 2.772513 4.940520 3.898174 3.056364 2.620873 16 H 3.424392 5.253108 3.416640 2.461316 3.797120 11 12 13 14 15 11 H 0.000000 12 H 3.480456 0.000000 13 H 5.253108 3.797120 0.000000 14 H 4.940520 2.620873 1.786114 0.000000 15 H 3.791198 4.152675 3.828380 3.457515 0.000000 16 H 4.239028 4.936618 3.316339 3.828380 1.786114 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715436 1.046037 1.249529 2 6 0 -0.373539 0.167635 1.138182 3 6 0 -0.373539 -1.209124 1.306177 4 6 0 -0.373539 -1.209124 -1.306177 5 6 0 -0.373539 0.167635 -1.138182 6 6 0 0.715436 1.046037 -1.249529 7 1 0 0.561767 2.103446 1.451267 8 1 0 -1.311769 0.609883 0.846619 9 1 0 -1.311769 0.609883 -0.846619 10 1 0 1.696944 0.650088 -1.500461 11 1 0 0.561767 2.103446 -1.451267 12 1 0 1.696944 0.650088 1.500461 13 1 0 -1.270721 -1.713429 1.658169 14 1 0 0.513632 -1.677277 1.728758 15 1 0 0.513632 -1.677277 -1.728758 16 1 0 -1.270721 -1.713429 -1.658169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3266516 3.4168627 2.1830135 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9065357033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.509744915 A.U. after 13 cycles Convg = 0.3120D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015915472 -0.020894738 -0.010688751 2 6 -0.047807971 -0.010349160 0.055354223 3 6 -0.022509517 0.020724722 0.014960503 4 6 0.009505204 0.028967033 -0.015184571 5 6 0.057260684 0.016701162 -0.043578465 6 6 -0.005182015 -0.026326366 0.009176650 7 1 0.012665760 -0.006419130 -0.004877924 8 1 -0.014046757 -0.002541261 0.016268184 9 1 0.016696485 0.005373703 -0.012679665 10 1 -0.008089503 -0.002518419 -0.005368214 11 1 -0.003316867 -0.010533918 0.010171324 12 1 -0.004317493 -0.001547300 -0.008919940 13 1 0.015114628 0.007430850 -0.016317140 14 1 0.008292870 0.004149264 -0.011229003 15 1 -0.012122318 -0.001106704 0.007993947 16 1 -0.018058660 -0.001109739 0.014918841 ------------------------------------------------------------------- Cartesian Forces: Max 0.057260684 RMS 0.019340576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037338011 RMS 0.013810997 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 --- -0.18131 0.00660 0.01802 0.01848 0.02000 Eigenvalues --- 0.02499 0.03147 0.04189 0.04778 0.05183 Eigenvalues --- 0.05478 0.05585 0.05940 0.06789 0.07368 Eigenvalues --- 0.07709 0.07938 0.07945 0.08262 0.08318 Eigenvalues --- 0.08408 0.10195 0.12185 0.15345 0.15971 Eigenvalues --- 0.15982 0.17761 0.32053 0.34346 0.34434 Eigenvalues --- 0.34436 0.34436 0.34439 0.34439 0.34440 Eigenvalues --- 0.34440 0.34599 0.36949 0.38493 0.39973 Eigenvalues --- 0.40870 0.530151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D3 D4 1 0.58067 -0.57717 0.17004 -0.17004 -0.16960 D42 D35 D17 D36 D20 1 0.16960 0.16582 -0.16582 0.16581 -0.16581 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05470 -0.05470 -0.01048 -0.18131 2 R2 -0.58067 0.58067 0.00000 0.00660 3 R3 0.00419 -0.00419 0.00000 0.01802 4 R4 0.00310 -0.00310 0.00000 0.01848 5 R5 -0.05399 0.05399 0.00129 0.02000 6 R6 0.00026 -0.00026 -0.02017 0.02499 7 R7 0.57717 -0.57717 0.00000 0.03147 8 R8 -0.00399 0.00399 0.00000 0.04189 9 R9 -0.00292 0.00292 0.01075 0.04778 10 R10 -0.05399 0.05399 0.00000 0.05183 11 R11 -0.00292 0.00292 0.00000 0.05478 12 R12 -0.00399 0.00399 0.00337 0.05585 13 R13 0.05470 -0.05470 0.00228 0.05940 14 R14 0.00026 -0.00026 0.00159 0.06789 15 R15 0.00310 -0.00310 0.00000 0.07368 16 R16 0.00419 -0.00419 -0.00368 0.07709 17 A1 0.11189 -0.11189 0.00000 0.07938 18 A2 -0.02316 0.02316 0.00073 0.07945 19 A3 -0.01374 0.01374 0.00410 0.08262 20 A4 0.04218 -0.04218 0.00000 0.08318 21 A5 -0.00061 0.00061 0.01116 0.08408 22 A6 -0.02185 0.02185 0.00000 0.10195 23 A7 -0.00055 0.00055 0.00000 0.12185 24 A8 -0.00907 0.00907 -0.01976 0.15345 25 A9 0.00963 -0.00963 0.00098 0.15971 26 A10 -0.11299 0.11299 0.00000 0.15982 27 A11 0.03874 -0.03874 0.00000 0.17761 28 A12 0.03028 -0.03028 0.00639 0.32053 29 A13 -0.04403 0.04403 -0.01264 0.34346 30 A14 0.00004 -0.00004 -0.00031 0.34434 31 A15 0.03378 -0.03378 0.00000 0.34436 32 A16 -0.11299 0.11299 0.00000 0.34436 33 A17 0.00004 -0.00004 0.00022 0.34439 34 A18 -0.04403 0.04403 -0.00069 0.34439 35 A19 0.03028 -0.03028 0.00000 0.34440 36 A20 0.03874 -0.03874 0.00000 0.34440 37 A21 0.03378 -0.03378 0.00000 0.34599 38 A22 -0.00055 0.00055 0.00351 0.36949 39 A23 0.00963 -0.00963 0.00000 0.38493 40 A24 -0.00907 0.00907 -0.01038 0.39973 41 A25 0.11189 -0.11189 0.00000 0.40870 42 A26 -0.00061 0.00061 -0.05251 0.53015 43 A27 0.04218 -0.04218 0.000001000.00000 44 A28 -0.01374 0.01374 0.000001000.00000 45 A29 -0.02316 0.02316 0.000001000.00000 46 A30 -0.02185 0.02185 0.000001000.00000 47 D1 0.05494 -0.05494 0.000001000.00000 48 D2 0.05450 -0.05450 0.000001000.00000 49 D3 0.17004 -0.17004 0.000001000.00000 50 D4 0.16960 -0.16960 0.000001000.00000 51 D5 -0.00630 0.00630 0.000001000.00000 52 D6 -0.00675 0.00675 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01125 0.01125 0.000001000.00000 55 D9 -0.00348 0.00348 0.000001000.00000 56 D10 0.00348 -0.00348 0.000001000.00000 57 D11 -0.00777 0.00777 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01125 -0.01125 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00777 -0.00777 0.000001000.00000 62 D16 0.05316 -0.05316 0.000001000.00000 63 D17 0.16582 -0.16582 0.000001000.00000 64 D18 -0.00419 0.00419 0.000001000.00000 65 D19 0.05315 -0.05315 0.000001000.00000 66 D20 0.16581 -0.16581 0.000001000.00000 67 D21 -0.00419 0.00419 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01358 0.01358 0.000001000.00000 70 D24 -0.00211 0.00211 0.000001000.00000 71 D25 0.00211 -0.00211 0.000001000.00000 72 D26 -0.01147 0.01147 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01358 -0.01358 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01147 -0.01147 0.000001000.00000 77 D31 -0.05316 0.05316 0.000001000.00000 78 D32 -0.05315 0.05315 0.000001000.00000 79 D33 0.00419 -0.00419 0.000001000.00000 80 D34 0.00419 -0.00419 0.000001000.00000 81 D35 -0.16582 0.16582 0.000001000.00000 82 D36 -0.16581 0.16581 0.000001000.00000 83 D37 -0.05494 0.05494 0.000001000.00000 84 D38 0.00630 -0.00630 0.000001000.00000 85 D39 -0.17004 0.17004 0.000001000.00000 86 D40 -0.05450 0.05450 0.000001000.00000 87 D41 0.00675 -0.00675 0.000001000.00000 88 D42 -0.16960 0.16960 0.000001000.00000 RFO step: Lambda0=6.037529260D-04 Lambda=-2.05205447D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06537405 RMS(Int)= 0.00392090 Iteration 2 RMS(Cart)= 0.00401574 RMS(Int)= 0.00156204 Iteration 3 RMS(Cart)= 0.00002573 RMS(Int)= 0.00156195 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00156195 ClnCor: largest displacement from symmetrization is 2.85D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65226 -0.03734 0.00000 -0.03248 -0.03248 2.61978 R2 4.72254 0.02137 0.00000 0.00513 0.00503 4.72757 R3 2.05488 -0.01174 0.00000 -0.01896 -0.01896 2.03592 R4 2.05546 -0.01002 0.00000 -0.01515 -0.01515 2.04031 R5 2.62100 -0.03496 0.00000 -0.02712 -0.02713 2.59387 R6 2.03606 -0.00813 0.00000 0.01301 0.01301 2.04907 R7 4.93663 0.02991 0.00000 -0.08991 -0.08981 4.84682 R8 2.05551 -0.00956 0.00000 -0.01503 -0.01503 2.04048 R9 2.05695 -0.00767 0.00000 -0.01112 -0.01112 2.04583 R10 2.62100 -0.03496 0.00000 -0.02712 -0.02713 2.59387 R11 2.05695 -0.00767 0.00000 -0.01112 -0.01112 2.04583 R12 2.05551 -0.00956 0.00000 -0.01503 -0.01503 2.04048 R13 2.65226 -0.03734 0.00000 -0.03248 -0.03248 2.61978 R14 2.03606 -0.00813 0.00000 0.01301 0.01301 2.04907 R15 2.05546 -0.01002 0.00000 -0.01515 -0.01515 2.04031 R16 2.05488 -0.01174 0.00000 -0.01896 -0.01896 2.03592 A1 1.49138 0.01493 0.00000 0.03534 0.03950 1.53088 A2 2.11025 -0.00239 0.00000 -0.00100 -0.00093 2.10933 A3 2.08359 -0.00108 0.00000 0.00535 0.00494 2.08853 A4 1.75740 0.00279 0.00000 -0.05167 -0.05357 1.70383 A5 1.80359 -0.01828 0.00000 -0.02051 -0.02201 1.78159 A6 2.02495 0.00342 0.00000 0.00958 0.00881 2.03377 A7 2.22893 0.00540 0.00000 -0.06494 -0.06677 2.16216 A8 2.02664 -0.00361 0.00000 0.02787 0.02678 2.05342 A9 2.02664 -0.00232 0.00000 0.03312 0.03186 2.05850 A10 1.44937 0.01304 0.00000 0.05391 0.05808 1.50746 A11 2.09372 -0.00191 0.00000 0.00949 0.00968 2.10339 A12 2.06457 -0.00149 0.00000 0.01775 0.01811 2.08268 A13 1.90033 -0.00128 0.00000 -0.06788 -0.07132 1.82901 A14 1.96950 -0.02360 0.00000 -0.07371 -0.07541 1.89410 A15 1.92541 0.01020 0.00000 0.03110 0.02638 1.95179 A16 1.44937 0.01304 0.00000 0.05391 0.05808 1.50746 A17 1.96950 -0.02360 0.00000 -0.07371 -0.07541 1.89410 A18 1.90033 -0.00128 0.00000 -0.06788 -0.07132 1.82901 A19 2.06457 -0.00149 0.00000 0.01775 0.01811 2.08268 A20 2.09372 -0.00191 0.00000 0.00949 0.00968 2.10339 A21 1.92541 0.01020 0.00000 0.03110 0.02638 1.95179 A22 2.22893 0.00540 0.00000 -0.06494 -0.06677 2.16216 A23 2.02664 -0.00232 0.00000 0.03312 0.03186 2.05850 A24 2.02664 -0.00361 0.00000 0.02787 0.02678 2.05342 A25 1.49138 0.01493 0.00000 0.03534 0.03950 1.53088 A26 1.80359 -0.01828 0.00000 -0.02051 -0.02201 1.78159 A27 1.75740 0.00279 0.00000 -0.05167 -0.05357 1.70383 A28 2.08359 -0.00108 0.00000 0.00535 0.00494 2.08853 A29 2.11025 -0.00239 0.00000 -0.00100 -0.00093 2.10933 A30 2.02495 0.00342 0.00000 0.00958 0.00881 2.03377 D1 1.78761 -0.02753 0.00000 -0.11443 -0.11350 1.67411 D2 -1.30434 -0.01414 0.00000 -0.01508 -0.01524 -1.31958 D3 -2.75470 -0.01546 0.00000 -0.15370 -0.15244 -2.90714 D4 0.43654 -0.00207 0.00000 -0.05436 -0.05418 0.38236 D5 -0.00580 -0.01484 0.00000 -0.11088 -0.11089 -0.11669 D6 -3.09775 -0.00145 0.00000 -0.01154 -0.01263 -3.11038 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07938 -0.00153 0.00000 -0.01268 -0.01268 -2.09206 D9 2.10525 0.00019 0.00000 0.00408 0.00365 2.10891 D10 -2.10525 -0.00019 0.00000 -0.00408 -0.00365 -2.10891 D11 2.09855 -0.00173 0.00000 -0.01676 -0.01633 2.08222 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07938 0.00153 0.00000 0.01268 0.01268 2.09206 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09855 0.00173 0.00000 0.01676 0.01633 -2.08222 D16 -1.76742 0.02842 0.00000 0.10763 0.10574 -1.66168 D17 2.63403 0.02263 0.00000 0.15501 0.15404 2.78808 D18 0.19153 0.00835 0.00000 0.05389 0.05336 0.24489 D19 1.32452 0.01500 0.00000 0.00816 0.00708 1.33161 D20 -0.55721 0.00920 0.00000 0.05553 0.05539 -0.50182 D21 -2.99971 -0.00508 0.00000 -0.04558 -0.04530 -3.04501 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05635 0.00177 0.00000 0.03531 0.03385 2.09020 D24 -2.08288 -0.00213 0.00000 -0.02394 -0.02250 -2.10539 D25 2.08288 0.00213 0.00000 0.02394 0.02250 2.10539 D26 -2.14395 0.00390 0.00000 0.05926 0.05636 -2.08760 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05635 -0.00177 0.00000 -0.03531 -0.03385 -2.09020 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14395 -0.00390 0.00000 -0.05926 -0.05636 2.08760 D31 1.76742 -0.02842 0.00000 -0.10763 -0.10574 1.66168 D32 -1.32452 -0.01500 0.00000 -0.00816 -0.00708 -1.33161 D33 -0.19153 -0.00835 0.00000 -0.05389 -0.05336 -0.24489 D34 2.99971 0.00508 0.00000 0.04558 0.04530 3.04501 D35 -2.63403 -0.02263 0.00000 -0.15501 -0.15404 -2.78808 D36 0.55721 -0.00920 0.00000 -0.05553 -0.05539 0.50182 D37 -1.78761 0.02753 0.00000 0.11443 0.11350 -1.67411 D38 0.00580 0.01484 0.00000 0.11088 0.11089 0.11669 D39 2.75470 0.01546 0.00000 0.15370 0.15244 2.90714 D40 1.30434 0.01414 0.00000 0.01508 0.01524 1.31958 D41 3.09775 0.00145 0.00000 0.01154 0.01263 3.11038 D42 -0.43654 0.00207 0.00000 0.05436 0.05418 -0.38236 Item Value Threshold Converged? Maximum Force 0.037338 0.000450 NO RMS Force 0.013811 0.000300 NO Maximum Displacement 0.205968 0.001800 NO RMS Displacement 0.067113 0.001200 NO Predicted change in Energy=-3.185667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589705 2.240070 0.808207 2 6 0 -1.696993 0.969251 0.264684 3 6 0 -1.058166 -0.135575 0.769992 4 6 0 0.777185 0.336943 -0.958175 5 6 0 0.014017 1.409757 -1.346403 6 6 0 0.200485 2.700962 -0.877438 7 1 0 -2.267013 3.025160 0.515634 8 1 0 -2.206539 0.870470 -0.687342 9 1 0 -0.865699 1.215674 -1.949877 10 1 0 1.050027 2.923932 -0.249514 11 1 0 -0.272308 3.538704 -1.362581 12 1 0 -1.063472 2.379804 1.740558 13 1 0 -1.410414 -1.128533 0.533616 14 1 0 -0.619834 -0.088697 1.758780 15 1 0 1.707753 0.510549 -0.432877 16 1 0 0.819549 -0.554421 -1.566117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386329 0.000000 3 C 2.434684 1.372617 0.000000 4 C 3.513427 2.831387 2.564829 0.000000 5 C 2.811350 2.391067 2.831387 1.372617 0.000000 6 C 2.501720 2.811350 3.513427 2.434684 1.386329 7 H 1.077363 2.148175 3.393560 4.320389 3.358542 8 H 2.119659 1.084319 2.110618 3.043124 2.378247 9 H 3.029951 2.378247 3.043124 2.110618 1.084319 10 H 2.924830 3.410469 3.852850 2.696137 2.137571 11 H 2.852070 3.358542 4.320389 3.393560 2.148175 12 H 1.079688 2.137571 2.696137 3.852850 3.410469 13 H 3.384528 2.134280 1.079777 3.026326 3.465024 14 H 2.695810 2.124111 1.082605 3.084587 3.505609 15 H 3.924890 3.505609 3.084587 1.082605 2.124111 16 H 4.387608 3.465024 3.026326 1.079777 2.134280 6 7 8 9 10 6 C 0.000000 7 H 2.852070 0.000000 8 H 3.029951 2.468501 0.000000 9 H 2.119659 3.364026 1.873770 0.000000 10 H 1.079688 3.405651 3.874742 3.078861 0.000000 11 H 1.077363 2.787520 3.364026 2.468501 1.834512 12 H 2.924830 1.834512 3.078861 3.874742 2.953530 13 H 4.387608 4.241138 2.473978 3.458289 4.805158 14 H 3.924890 3.735600 3.069388 3.939032 3.987181 15 H 2.695810 4.798093 3.939032 3.069388 2.508115 16 H 3.384528 5.164683 3.458289 2.473978 3.726326 11 12 13 14 15 11 H 0.000000 12 H 3.405651 0.000000 13 H 5.164683 3.726326 0.000000 14 H 4.798093 2.508115 1.790894 0.000000 15 H 3.735600 3.987181 3.652898 3.252709 0.000000 16 H 4.241138 4.805158 3.116283 3.652898 1.790894 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749699 0.981426 1.250860 2 6 0 -0.396457 0.203498 1.195534 3 6 0 -0.396457 -1.166367 1.282414 4 6 0 -0.396457 -1.166367 -1.282414 5 6 0 -0.396457 0.203498 -1.195534 6 6 0 0.749699 0.981426 -1.250860 7 1 0 0.687590 2.047462 1.393760 8 1 0 -1.327086 0.696225 0.936885 9 1 0 -1.327086 0.696225 -0.936885 10 1 0 1.698894 0.519127 -1.476765 11 1 0 0.687590 2.047462 -1.393760 12 1 0 1.698894 0.519127 1.476765 13 1 0 -1.294778 -1.698261 1.558142 14 1 0 0.494677 -1.675896 1.626354 15 1 0 0.494677 -1.675896 -1.626354 16 1 0 -1.294778 -1.698261 -1.558142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4555116 3.3800402 2.2246704 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0830824865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.544048381 A.U. after 12 cycles Convg = 0.8512D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009147403 -0.010329310 -0.015409465 2 6 -0.029356746 0.001198407 0.036311072 3 6 -0.008236917 0.000380845 0.005310499 4 6 0.005219252 0.003845187 -0.007359836 5 6 0.035407383 0.017872177 -0.024670857 6 6 -0.012356728 -0.015865630 0.004838833 7 1 0.006342963 -0.001576801 -0.003245201 8 1 -0.007139306 -0.001700919 0.016248269 9 1 0.016289096 0.004330812 -0.005811924 10 1 -0.004144490 -0.000836939 -0.002127213 11 1 -0.002866644 -0.003947849 0.005426569 12 1 -0.001730658 -0.000215489 -0.004400078 13 1 0.009785331 0.004000255 -0.012308427 14 1 0.005819836 0.004286438 -0.008036066 15 1 -0.009019843 0.000465907 0.005936982 16 1 -0.013159933 -0.001907090 0.009296843 ------------------------------------------------------------------- Cartesian Forces: Max 0.036311072 RMS 0.012040487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020350042 RMS 0.008792505 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 --- -0.23464 0.00627 0.01106 0.01804 0.01904 Eigenvalues --- 0.02125 0.03354 0.04285 0.05173 0.05623 Eigenvalues --- 0.05674 0.05727 0.06152 0.07310 0.07327 Eigenvalues --- 0.07782 0.07860 0.08094 0.08101 0.08184 Eigenvalues --- 0.08351 0.10083 0.12368 0.15582 0.15807 Eigenvalues --- 0.15907 0.17465 0.32053 0.34412 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34466 0.34599 0.38581 0.39333 0.40709 Eigenvalues --- 0.41687 0.524921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58935 -0.53486 -0.17113 -0.17113 0.16913 R1 D17 D35 D20 D36 1 0.16913 0.14804 -0.14804 0.14084 -0.14084 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05400 0.16913 -0.00096 -0.23464 2 R2 -0.57695 -0.53486 0.00000 0.00627 3 R3 0.00400 -0.00501 -0.03694 0.01106 4 R4 0.00293 -0.00474 0.00000 0.01804 5 R5 -0.05445 -0.17113 0.00000 0.01904 6 R6 -0.00004 0.02158 0.01001 0.02125 7 R7 0.57778 0.58935 0.00000 0.03354 8 R8 -0.00416 -0.00592 0.00000 0.04285 9 R9 -0.00306 -0.00218 -0.01761 0.05173 10 R10 -0.05445 -0.17113 0.00000 0.05623 11 R11 -0.00306 -0.00218 0.00000 0.05674 12 R12 -0.00416 -0.00592 0.00117 0.05727 13 R13 0.05400 0.16913 -0.00167 0.06152 14 R14 -0.00004 0.02158 0.00367 0.07310 15 R15 0.00293 -0.00474 0.00000 0.07327 16 R16 0.00400 -0.00501 0.01039 0.07782 17 A1 0.11241 0.10642 0.00000 0.07860 18 A2 -0.02016 -0.01579 -0.00006 0.08094 19 A3 -0.01251 -0.02277 0.00000 0.08101 20 A4 0.03843 0.00184 -0.00384 0.08184 21 A5 0.00011 0.02192 -0.00761 0.08351 22 A6 -0.01932 -0.00652 0.00000 0.10083 23 A7 -0.00004 -0.05126 0.00000 0.12368 24 A8 -0.00944 0.03281 -0.02094 0.15582 25 A9 0.00942 0.01717 0.00000 0.15807 26 A10 -0.11153 -0.11632 0.00576 0.15907 27 A11 0.03406 0.03121 0.00000 0.17465 28 A12 0.02477 0.03237 0.00973 0.32053 29 A13 -0.03946 -0.02212 -0.00940 0.34412 30 A14 -0.00172 0.00899 0.00112 0.34436 31 A15 0.02822 0.01154 0.00000 0.34436 32 A16 -0.11153 -0.11632 0.00000 0.34436 33 A17 -0.00172 0.00899 0.00039 0.34440 34 A18 -0.03946 -0.02212 0.00000 0.34440 35 A19 0.02477 0.03237 0.00000 0.34440 36 A20 0.03406 0.03121 -0.00711 0.34466 37 A21 0.02822 0.01154 0.00000 0.34599 38 A22 -0.00004 -0.05126 0.00000 0.38581 39 A23 0.00942 0.01717 0.01247 0.39333 40 A24 -0.00944 0.03281 0.00000 0.40709 41 A25 0.11241 0.10642 -0.01176 0.41687 42 A26 0.00011 0.02192 -0.06188 0.52492 43 A27 0.03843 0.00184 0.000001000.00000 44 A28 -0.01251 -0.02277 0.000001000.00000 45 A29 -0.02016 -0.01579 0.000001000.00000 46 A30 -0.01932 -0.00652 0.000001000.00000 47 D1 0.05853 0.06278 0.000001000.00000 48 D2 0.05828 0.07116 0.000001000.00000 49 D3 0.16970 0.12788 0.000001000.00000 50 D4 0.16944 0.13626 0.000001000.00000 51 D5 -0.00512 -0.02171 0.000001000.00000 52 D6 -0.00537 -0.01333 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01233 -0.00215 0.000001000.00000 55 D9 -0.00423 -0.00183 0.000001000.00000 56 D10 0.00423 0.00183 0.000001000.00000 57 D11 -0.00810 -0.00032 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01233 0.00215 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00810 0.00032 0.000001000.00000 62 D16 0.06029 0.05616 0.000001000.00000 63 D17 0.16924 0.14804 0.000001000.00000 64 D18 -0.00240 0.00407 0.000001000.00000 65 D19 0.05906 0.04897 0.000001000.00000 66 D20 0.16801 0.14084 0.000001000.00000 67 D21 -0.00363 -0.00313 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01292 -0.00525 0.000001000.00000 70 D24 -0.00203 0.00078 0.000001000.00000 71 D25 0.00203 -0.00078 0.000001000.00000 72 D26 -0.01089 -0.00603 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01292 0.00525 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01089 0.00603 0.000001000.00000 77 D31 -0.06029 -0.05616 0.000001000.00000 78 D32 -0.05906 -0.04897 0.000001000.00000 79 D33 0.00240 -0.00407 0.000001000.00000 80 D34 0.00363 0.00313 0.000001000.00000 81 D35 -0.16924 -0.14804 0.000001000.00000 82 D36 -0.16801 -0.14084 0.000001000.00000 83 D37 -0.05853 -0.06278 0.000001000.00000 84 D38 0.00512 0.02171 0.000001000.00000 85 D39 -0.16970 -0.12788 0.000001000.00000 86 D40 -0.05828 -0.07116 0.000001000.00000 87 D41 0.00537 0.01333 0.000001000.00000 88 D42 -0.16944 -0.13626 0.000001000.00000 RFO step: Lambda0=3.890192514D-06 Lambda=-4.24195408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.07395392 RMS(Int)= 0.00370005 Iteration 2 RMS(Cart)= 0.00420689 RMS(Int)= 0.00144617 Iteration 3 RMS(Cart)= 0.00001946 RMS(Int)= 0.00144609 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144609 ClnCor: largest displacement from symmetrization is 8.88D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61978 -0.01948 0.00000 -0.00883 -0.00882 2.61096 R2 4.72757 0.00986 0.00000 -0.11102 -0.11075 4.61682 R3 2.03592 -0.00426 0.00000 -0.00588 -0.00588 2.03004 R4 2.04031 -0.00467 0.00000 -0.00865 -0.00865 2.03167 R5 2.59387 -0.00982 0.00000 0.00201 0.00201 2.59588 R6 2.04907 -0.01076 0.00000 -0.01256 -0.01256 2.03650 R7 4.84682 0.01161 0.00000 -0.13832 -0.13859 4.70824 R8 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R9 2.04583 -0.00480 0.00000 -0.01127 -0.01127 2.03456 R10 2.59387 -0.00982 0.00000 0.00201 0.00201 2.59588 R11 2.04583 -0.00480 0.00000 -0.01127 -0.01127 2.03456 R12 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R13 2.61978 -0.01948 0.00000 -0.00883 -0.00882 2.61096 R14 2.04907 -0.01076 0.00000 -0.01256 -0.01256 2.03650 R15 2.04031 -0.00467 0.00000 -0.00865 -0.00865 2.03167 R16 2.03592 -0.00426 0.00000 -0.00588 -0.00588 2.03004 A1 1.53088 0.01135 0.00000 0.05982 0.06223 1.59311 A2 2.10933 -0.00073 0.00000 0.00690 0.00707 2.11640 A3 2.08853 -0.00089 0.00000 -0.00506 -0.00448 2.08405 A4 1.70383 0.00242 0.00000 -0.02847 -0.03008 1.67375 A5 1.78159 -0.01417 0.00000 -0.04815 -0.04889 1.73270 A6 2.03377 0.00162 0.00000 0.00366 0.00259 2.03635 A7 2.16216 0.00824 0.00000 -0.02949 -0.03054 2.13162 A8 2.05342 -0.00486 0.00000 0.01017 0.00903 2.06244 A9 2.05850 -0.00450 0.00000 0.00845 0.00731 2.06581 A10 1.50746 0.01120 0.00000 0.06594 0.06817 1.57563 A11 2.10339 -0.00090 0.00000 0.01288 0.01345 2.11684 A12 2.08268 -0.00155 0.00000 0.00212 0.00314 2.08582 A13 1.82901 -0.00208 0.00000 -0.06534 -0.06757 1.76144 A14 1.89410 -0.01816 0.00000 -0.09856 -0.09985 1.79425 A15 1.95179 0.00692 0.00000 0.03808 0.03217 1.98396 A16 1.50746 0.01120 0.00000 0.06594 0.06817 1.57563 A17 1.89410 -0.01816 0.00000 -0.09856 -0.09985 1.79425 A18 1.82901 -0.00208 0.00000 -0.06534 -0.06757 1.76144 A19 2.08268 -0.00155 0.00000 0.00212 0.00314 2.08582 A20 2.10339 -0.00090 0.00000 0.01288 0.01345 2.11684 A21 1.95179 0.00692 0.00000 0.03808 0.03217 1.98396 A22 2.16216 0.00824 0.00000 -0.02949 -0.03054 2.13162 A23 2.05850 -0.00450 0.00000 0.00845 0.00731 2.06581 A24 2.05342 -0.00486 0.00000 0.01017 0.00903 2.06244 A25 1.53088 0.01135 0.00000 0.05982 0.06223 1.59311 A26 1.78159 -0.01417 0.00000 -0.04815 -0.04889 1.73270 A27 1.70383 0.00242 0.00000 -0.02847 -0.03008 1.67375 A28 2.08853 -0.00089 0.00000 -0.00506 -0.00448 2.08405 A29 2.10933 -0.00073 0.00000 0.00690 0.00707 2.11640 A30 2.03377 0.00162 0.00000 0.00366 0.00259 2.03635 D1 1.67411 -0.02035 0.00000 -0.12363 -0.12304 1.55107 D2 -1.31958 -0.01083 0.00000 -0.03681 -0.03672 -1.35630 D3 -2.90714 -0.01078 0.00000 -0.12082 -0.11997 -3.02711 D4 0.38236 -0.00126 0.00000 -0.03399 -0.03366 0.34870 D5 -0.11669 -0.01044 0.00000 -0.10200 -0.10201 -0.21870 D6 -3.11038 -0.00092 0.00000 -0.01518 -0.01569 -3.12607 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09206 -0.00054 0.00000 -0.00450 -0.00383 -2.09589 D9 2.10891 0.00084 0.00000 0.01391 0.01358 2.12249 D10 -2.10891 -0.00084 0.00000 -0.01391 -0.01358 -2.12249 D11 2.08222 -0.00138 0.00000 -0.01841 -0.01741 2.06481 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09206 0.00054 0.00000 0.00450 0.00383 2.09589 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08222 0.00138 0.00000 0.01841 0.01741 -2.06481 D16 -1.66168 0.02033 0.00000 0.12097 0.12027 -1.54141 D17 2.78808 0.01619 0.00000 0.15674 0.15630 2.94437 D18 0.24489 0.00559 0.00000 0.04527 0.04479 0.28969 D19 1.33161 0.01076 0.00000 0.03404 0.03392 1.36553 D20 -0.50182 0.00662 0.00000 0.06980 0.06995 -0.43188 D21 -3.04501 -0.00398 0.00000 -0.04167 -0.04156 -3.08656 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09020 0.00012 0.00000 0.01363 0.01138 2.10159 D24 -2.10539 -0.00191 0.00000 -0.02572 -0.02381 -2.12920 D25 2.10539 0.00191 0.00000 0.02572 0.02381 2.12920 D26 -2.08760 0.00203 0.00000 0.03935 0.03519 -2.05240 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09020 -0.00012 0.00000 -0.01363 -0.01138 -2.10159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08760 -0.00203 0.00000 -0.03935 -0.03519 2.05240 D31 1.66168 -0.02033 0.00000 -0.12097 -0.12027 1.54141 D32 -1.33161 -0.01076 0.00000 -0.03404 -0.03392 -1.36553 D33 -0.24489 -0.00559 0.00000 -0.04527 -0.04479 -0.28969 D34 3.04501 0.00398 0.00000 0.04167 0.04156 3.08656 D35 -2.78808 -0.01619 0.00000 -0.15674 -0.15630 -2.94437 D36 0.50182 -0.00662 0.00000 -0.06980 -0.06995 0.43188 D37 -1.67411 0.02035 0.00000 0.12363 0.12304 -1.55107 D38 0.11669 0.01044 0.00000 0.10200 0.10201 0.21870 D39 2.90714 0.01078 0.00000 0.12082 0.11997 3.02711 D40 1.31958 0.01083 0.00000 0.03681 0.03672 1.35630 D41 3.11038 0.00092 0.00000 0.01518 0.01569 3.12607 D42 -0.38236 0.00126 0.00000 0.03399 0.03366 -0.34870 Item Value Threshold Converged? Maximum Force 0.020350 0.000450 NO RMS Force 0.008793 0.000300 NO Maximum Displacement 0.214160 0.001800 NO RMS Displacement 0.074667 0.001200 NO Predicted change in Energy=-2.513240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569670 2.235322 0.784698 2 6 0 -1.756353 0.961247 0.283831 3 6 0 -1.038222 -0.116423 0.741989 4 6 0 0.744650 0.342584 -0.936764 5 6 0 0.036022 1.422701 -1.403870 6 6 0 0.178584 2.685417 -0.861459 7 1 0 -2.208285 3.048261 0.492601 8 1 0 -2.319867 0.850604 -0.628081 9 1 0 -0.800581 1.241750 -2.058642 10 1 0 0.997907 2.883932 -0.194250 11 1 0 -0.302027 3.539034 -1.302332 12 1 0 -0.998376 2.369981 1.685451 13 1 0 -1.311962 -1.122935 0.478622 14 1 0 -0.509968 -0.042764 1.677232 15 1 0 1.614354 0.504151 -0.323030 16 1 0 0.762666 -0.588814 -1.474849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381661 0.000000 3 C 2.411424 1.373679 0.000000 4 C 3.449923 2.850897 2.491492 0.000000 5 C 2.833448 2.504772 2.850897 1.373679 0.000000 6 C 2.443114 2.833448 3.449923 2.411424 1.381661 7 H 1.074252 2.145566 3.383263 4.252481 3.357970 8 H 2.115700 1.077670 2.110651 3.121640 2.545458 9 H 3.108579 2.545458 3.121640 2.110651 1.077670 10 H 2.823381 3.392819 3.744929 2.659683 2.126876 11 H 2.768081 3.357970 4.252481 3.383263 2.145566 12 H 1.075112 2.126876 2.659683 3.744929 3.392819 13 H 3.382009 2.139916 1.075807 2.894947 3.441090 14 H 2.666320 2.122047 1.076642 2.924985 3.455269 15 H 3.789726 3.455269 2.924985 1.076642 2.122047 16 H 4.303613 3.441090 2.894947 1.075807 2.139916 6 7 8 9 10 6 C 0.000000 7 H 2.768081 0.000000 8 H 3.108579 2.469428 0.000000 9 H 2.115700 3.428404 2.123141 0.000000 10 H 1.075112 3.283052 3.915387 3.067128 0.000000 11 H 1.074252 2.663919 3.428404 2.469428 1.829435 12 H 2.823381 1.829435 3.067128 3.915387 2.789725 13 H 4.303613 4.266434 2.476998 3.505845 4.673674 14 H 3.789726 3.720492 3.064035 3.961210 3.787041 15 H 2.666320 4.663724 3.961210 3.064035 2.461696 16 H 3.382009 5.091730 3.505845 2.476998 3.708805 11 12 13 14 15 11 H 0.000000 12 H 3.283052 0.000000 13 H 5.091730 3.708805 0.000000 14 H 4.663724 2.461696 1.801841 0.000000 15 H 3.720492 3.787041 3.442874 2.968655 0.000000 16 H 4.266434 4.673674 2.899209 3.442874 1.801841 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762289 0.957346 1.221557 2 6 0 -0.407219 0.222305 1.252386 3 6 0 -0.407219 -1.151358 1.245746 4 6 0 -0.407219 -1.151358 -1.245746 5 6 0 -0.407219 0.222305 -1.252386 6 6 0 0.762289 0.957346 -1.221557 7 1 0 0.752221 2.025862 1.331959 8 1 0 -1.335621 0.735172 1.061571 9 1 0 -1.335621 0.735172 -1.061571 10 1 0 1.701178 0.463058 -1.394862 11 1 0 0.752221 2.025862 -1.331959 12 1 0 1.701178 0.463058 1.394862 13 1 0 -1.303084 -1.711027 1.449605 14 1 0 0.498201 -1.682819 1.484328 15 1 0 0.498201 -1.682819 -1.484328 16 1 0 -1.303084 -1.711027 -1.449605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4806012 3.4208051 2.2627222 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9092156256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.568870376 A.U. after 13 cycles Convg = 0.1318D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007187176 -0.005107296 -0.017223087 2 6 -0.011127295 0.001372866 0.028977985 3 6 -0.002112103 -0.000513264 -0.004416252 4 6 -0.004072373 -0.001017943 -0.002570461 5 6 0.027850276 0.011407789 -0.007723311 6 6 -0.015435201 -0.010931512 0.004078152 7 1 0.002550715 -0.001097719 -0.001403603 8 1 -0.006146181 -0.001504804 0.008493847 9 1 0.008735743 0.002326604 -0.005518979 10 1 -0.001516739 0.000637523 -0.000347495 11 1 -0.001125610 -0.002044203 0.002058026 12 1 -0.000466600 0.000907885 -0.001336306 13 1 0.004731377 0.002890461 -0.007817695 14 1 0.003896611 0.002669217 -0.003875388 15 1 -0.004534854 0.000498504 0.004063683 16 1 -0.008414942 -0.000494108 0.004560884 ------------------------------------------------------------------- Cartesian Forces: Max 0.028977985 RMS 0.008210526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013884551 RMS 0.005616179 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 --- -0.23389 0.00607 0.01447 0.01760 0.01944 Eigenvalues --- 0.02306 0.03567 0.04483 0.05558 0.05718 Eigenvalues --- 0.05765 0.05966 0.06455 0.07317 0.07490 Eigenvalues --- 0.07739 0.07785 0.07875 0.08001 0.08427 Eigenvalues --- 0.08595 0.09667 0.12959 0.15516 0.15521 Eigenvalues --- 0.15721 0.17631 0.31973 0.34421 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34443 Eigenvalues --- 0.34462 0.34599 0.38602 0.39266 0.40633 Eigenvalues --- 0.41707 0.519301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59389 -0.53477 -0.17114 -0.17114 0.16880 R1 D17 D35 D36 D20 1 0.16880 0.14498 -0.14498 -0.14098 0.14098 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05411 0.16880 -0.00181 -0.23389 2 R2 -0.57695 -0.53477 0.00000 0.00607 3 R3 0.00406 -0.00501 -0.02755 0.01447 4 R4 0.00298 -0.00470 0.00000 0.01760 5 R5 -0.05423 -0.17114 0.00000 0.01944 6 R6 -0.00002 0.02167 0.01443 0.02306 7 R7 0.57698 0.59389 0.00000 0.03567 8 R8 -0.00411 -0.00588 0.00000 0.04483 9 R9 -0.00303 -0.00208 -0.01302 0.05558 10 R10 -0.05423 -0.17114 0.00739 0.05718 11 R11 -0.00303 -0.00208 0.00000 0.05765 12 R12 -0.00411 -0.00588 0.00000 0.05966 13 R13 0.05411 0.16880 0.00094 0.06455 14 R14 -0.00002 0.02167 0.00299 0.07317 15 R15 0.00298 -0.00470 0.00000 0.07490 16 R16 0.00406 -0.00501 0.00000 0.07739 17 A1 0.11080 0.10457 -0.00458 0.07785 18 A2 -0.02088 -0.01625 0.00000 0.07875 19 A3 -0.01083 -0.02109 -0.00086 0.08001 20 A4 0.03767 0.00157 -0.00145 0.08427 21 A5 0.00194 0.02371 0.00098 0.08595 22 A6 -0.01769 -0.00535 0.00000 0.09667 23 A7 -0.00003 -0.04970 0.00000 0.12959 24 A8 -0.00956 0.03110 0.00000 0.15516 25 A9 0.00954 0.01688 0.00753 0.15521 26 A10 -0.11028 -0.11048 0.00830 0.15721 27 A11 0.03021 0.02614 0.00000 0.17631 28 A12 0.01780 0.02538 0.00990 0.31973 29 A13 -0.03791 -0.02277 -0.00296 0.34421 30 A14 -0.00252 0.00874 0.00000 0.34436 31 A15 0.02308 0.00802 0.00000 0.34436 32 A16 -0.11028 -0.11048 -0.00069 0.34437 33 A17 -0.00252 0.00874 0.00000 0.34440 34 A18 -0.03791 -0.02277 0.00000 0.34440 35 A19 0.01780 0.02538 0.00015 0.34443 36 A20 0.03021 0.02614 -0.00314 0.34462 37 A21 0.02308 0.00802 0.00000 0.34599 38 A22 -0.00003 -0.04970 0.00000 0.38602 39 A23 0.00954 0.01688 0.00695 0.39266 40 A24 -0.00956 0.03110 0.00000 0.40633 41 A25 0.11080 0.10457 -0.00604 0.41707 42 A26 0.00194 0.02371 -0.03491 0.51930 43 A27 0.03767 0.00157 0.000001000.00000 44 A28 -0.01083 -0.02109 0.000001000.00000 45 A29 -0.02088 -0.01625 0.000001000.00000 46 A30 -0.01769 -0.00535 0.000001000.00000 47 D1 0.06063 0.06650 0.000001000.00000 48 D2 0.05964 0.07230 0.000001000.00000 49 D3 0.17090 0.13102 0.000001000.00000 50 D4 0.16991 0.13682 0.000001000.00000 51 D5 -0.00435 -0.01862 0.000001000.00000 52 D6 -0.00534 -0.01283 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01153 -0.00243 0.000001000.00000 55 D9 -0.00273 -0.00214 0.000001000.00000 56 D10 0.00273 0.00214 0.000001000.00000 57 D11 -0.00880 -0.00029 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01153 0.00243 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00880 0.00029 0.000001000.00000 62 D16 0.06156 0.05291 0.000001000.00000 63 D17 0.17077 0.14498 0.000001000.00000 64 D18 -0.00332 0.00215 0.000001000.00000 65 D19 0.06010 0.04891 0.000001000.00000 66 D20 0.16931 0.14098 0.000001000.00000 67 D21 -0.00479 -0.00186 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01130 -0.00194 0.000001000.00000 70 D24 -0.00078 0.00152 0.000001000.00000 71 D25 0.00078 -0.00152 0.000001000.00000 72 D26 -0.01051 -0.00346 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01130 0.00194 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01051 0.00346 0.000001000.00000 77 D31 -0.06156 -0.05291 0.000001000.00000 78 D32 -0.06010 -0.04891 0.000001000.00000 79 D33 0.00332 -0.00215 0.000001000.00000 80 D34 0.00479 0.00186 0.000001000.00000 81 D35 -0.17077 -0.14498 0.000001000.00000 82 D36 -0.16931 -0.14098 0.000001000.00000 83 D37 -0.06063 -0.06650 0.000001000.00000 84 D38 0.00435 0.01862 0.000001000.00000 85 D39 -0.17090 -0.13102 0.000001000.00000 86 D40 -0.05964 -0.07230 0.000001000.00000 87 D41 0.00534 0.01283 0.000001000.00000 88 D42 -0.16991 -0.13682 0.000001000.00000 RFO step: Lambda0=1.399227550D-05 Lambda=-2.82528602D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.06559647 RMS(Int)= 0.00218862 Iteration 2 RMS(Cart)= 0.00300381 RMS(Int)= 0.00069298 Iteration 3 RMS(Cart)= 0.00000744 RMS(Int)= 0.00069297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069297 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61096 -0.01084 0.00000 -0.00437 -0.00436 2.60660 R2 4.61682 0.00120 0.00000 -0.15757 -0.15747 4.45935 R3 2.03004 -0.00197 0.00000 -0.00295 -0.00295 2.02709 R4 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R5 2.59588 -0.00592 0.00000 -0.00375 -0.00376 2.59212 R6 2.03650 -0.00382 0.00000 -0.00100 -0.00100 2.03550 R7 4.70824 0.00088 0.00000 -0.16646 -0.16655 4.54168 R8 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R9 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R10 2.59588 -0.00592 0.00000 -0.00375 -0.00376 2.59212 R11 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R12 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R13 2.61096 -0.01084 0.00000 -0.00437 -0.00436 2.60660 R14 2.03650 -0.00382 0.00000 -0.00100 -0.00100 2.03550 R15 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R16 2.03004 -0.00197 0.00000 -0.00295 -0.00295 2.02709 A1 1.59311 0.00752 0.00000 0.05631 0.05637 1.64948 A2 2.11640 -0.00087 0.00000 -0.00098 -0.00143 2.11496 A3 2.08405 0.00013 0.00000 0.00022 0.00103 2.08508 A4 1.67375 0.00269 0.00000 -0.00121 -0.00138 1.67237 A5 1.73270 -0.00985 0.00000 -0.05002 -0.05016 1.68254 A6 2.03635 0.00051 0.00000 -0.00146 -0.00185 2.03450 A7 2.13162 0.00735 0.00000 -0.00452 -0.00498 2.12664 A8 2.06244 -0.00430 0.00000 -0.00214 -0.00259 2.05986 A9 2.06581 -0.00414 0.00000 -0.00437 -0.00481 2.06100 A10 1.57563 0.00754 0.00000 0.05831 0.05837 1.63400 A11 2.11684 -0.00106 0.00000 -0.00057 -0.00026 2.11658 A12 2.08582 -0.00038 0.00000 0.00252 0.00366 2.08948 A13 1.76144 -0.00072 0.00000 -0.03564 -0.03599 1.72545 A14 1.79425 -0.01239 0.00000 -0.08434 -0.08464 1.70961 A15 1.98396 0.00368 0.00000 0.02441 0.02150 2.00547 A16 1.57563 0.00754 0.00000 0.05831 0.05837 1.63400 A17 1.79425 -0.01239 0.00000 -0.08434 -0.08464 1.70961 A18 1.76144 -0.00072 0.00000 -0.03564 -0.03599 1.72545 A19 2.08582 -0.00038 0.00000 0.00252 0.00366 2.08948 A20 2.11684 -0.00106 0.00000 -0.00057 -0.00026 2.11658 A21 1.98396 0.00368 0.00000 0.02441 0.02150 2.00547 A22 2.13162 0.00735 0.00000 -0.00452 -0.00498 2.12664 A23 2.06581 -0.00414 0.00000 -0.00437 -0.00481 2.06100 A24 2.06244 -0.00430 0.00000 -0.00214 -0.00259 2.05986 A25 1.59311 0.00752 0.00000 0.05631 0.05637 1.64948 A26 1.73270 -0.00985 0.00000 -0.05002 -0.05016 1.68254 A27 1.67375 0.00269 0.00000 -0.00121 -0.00138 1.67237 A28 2.08405 0.00013 0.00000 0.00022 0.00103 2.08508 A29 2.11640 -0.00087 0.00000 -0.00098 -0.00143 2.11496 A30 2.03635 0.00051 0.00000 -0.00146 -0.00185 2.03450 D1 1.55107 -0.01388 0.00000 -0.10413 -0.10416 1.44691 D2 -1.35630 -0.00791 0.00000 -0.04901 -0.04900 -1.40531 D3 -3.02711 -0.00619 0.00000 -0.07099 -0.07099 -3.09810 D4 0.34870 -0.00022 0.00000 -0.01587 -0.01584 0.33287 D5 -0.21870 -0.00688 0.00000 -0.07897 -0.07908 -0.29778 D6 -3.12607 -0.00090 0.00000 -0.02385 -0.02393 3.13319 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09589 -0.00046 0.00000 -0.00556 -0.00474 -2.10062 D9 2.12249 0.00038 0.00000 0.00651 0.00695 2.12944 D10 -2.12249 -0.00038 0.00000 -0.00651 -0.00695 -2.12944 D11 2.06481 -0.00084 0.00000 -0.01207 -0.01169 2.05312 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09589 0.00046 0.00000 0.00556 0.00474 2.10062 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06481 0.00084 0.00000 0.01207 0.01169 -2.05312 D16 -1.54141 0.01379 0.00000 0.10306 0.10303 -1.43837 D17 2.94437 0.01008 0.00000 0.10874 0.10883 3.05320 D18 0.28969 0.00378 0.00000 0.03988 0.03978 0.32946 D19 1.36553 0.00778 0.00000 0.04812 0.04813 1.41366 D20 -0.43188 0.00407 0.00000 0.05380 0.05393 -0.37794 D21 -3.08656 -0.00222 0.00000 -0.01505 -0.01512 -3.10169 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10159 -0.00011 0.00000 0.00642 0.00485 2.10644 D24 -2.12920 -0.00056 0.00000 -0.00836 -0.00762 -2.13681 D25 2.12920 0.00056 0.00000 0.00836 0.00762 2.13681 D26 -2.05240 0.00045 0.00000 0.01478 0.01247 -2.03994 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10159 0.00011 0.00000 -0.00642 -0.00485 -2.10644 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05240 -0.00045 0.00000 -0.01478 -0.01247 2.03994 D31 1.54141 -0.01379 0.00000 -0.10306 -0.10303 1.43837 D32 -1.36553 -0.00778 0.00000 -0.04812 -0.04813 -1.41366 D33 -0.28969 -0.00378 0.00000 -0.03988 -0.03978 -0.32946 D34 3.08656 0.00222 0.00000 0.01505 0.01512 3.10169 D35 -2.94437 -0.01008 0.00000 -0.10874 -0.10883 -3.05320 D36 0.43188 -0.00407 0.00000 -0.05380 -0.05393 0.37794 D37 -1.55107 0.01388 0.00000 0.10413 0.10416 -1.44691 D38 0.21870 0.00688 0.00000 0.07897 0.07908 0.29778 D39 3.02711 0.00619 0.00000 0.07099 0.07099 3.09810 D40 1.35630 0.00791 0.00000 0.04901 0.04900 1.40531 D41 3.12607 0.00090 0.00000 0.02385 0.02393 -3.13319 D42 -0.34870 0.00022 0.00000 0.01587 0.01584 -0.33287 Item Value Threshold Converged? Maximum Force 0.013885 0.000450 NO RMS Force 0.005616 0.000300 NO Maximum Displacement 0.196275 0.001800 NO RMS Displacement 0.065667 0.001200 NO Predicted change in Energy=-1.478273D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541478 2.239614 0.753976 2 6 0 -1.781583 0.956274 0.309004 3 6 0 -1.010169 -0.104869 0.709538 4 6 0 0.709634 0.337901 -0.909830 5 6 0 0.062217 1.430967 -1.427118 6 6 0 0.147147 2.674357 -0.836033 7 1 0 -2.175460 3.055270 0.465116 8 1 0 -2.405070 0.830437 -0.560286 9 1 0 -0.727833 1.262249 -2.139573 10 1 0 0.930944 2.870455 -0.127814 11 1 0 -0.331172 3.530089 -1.271467 12 1 0 -0.929142 2.391569 1.623644 13 1 0 -1.253067 -1.110274 0.422103 14 1 0 -0.406104 -0.020500 1.594918 15 1 0 1.526602 0.477082 -0.224919 16 1 0 0.703405 -0.606573 -1.420112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379352 0.000000 3 C 2.404343 1.371689 0.000000 4 C 3.384120 2.841496 2.403356 0.000000 5 C 2.825405 2.576635 2.841496 1.371689 0.000000 6 C 2.359784 2.825405 3.384120 2.404343 1.379352 7 H 1.072692 2.141330 3.376999 4.195037 3.350538 8 H 2.111600 1.077142 2.105469 3.172721 2.683196 9 H 3.160678 2.683196 3.172721 2.105469 1.077142 10 H 2.699700 3.348537 3.649881 2.659766 2.124854 11 H 2.689346 3.350538 4.195037 3.376999 2.141330 12 H 1.074415 2.124854 2.659766 3.649881 3.348537 13 H 3.378620 2.136057 1.073526 2.779110 3.406977 14 H 2.665403 2.121227 1.075133 2.765336 3.385083 15 H 3.671222 3.385083 2.765336 1.075133 2.121227 16 H 4.226930 3.406977 2.779110 1.073526 2.136057 6 7 8 9 10 6 C 0.000000 7 H 2.689346 0.000000 8 H 3.160678 2.460498 0.000000 9 H 2.111600 3.477780 2.343872 0.000000 10 H 1.074415 3.167880 3.934170 3.063502 0.000000 11 H 1.072692 2.577318 3.477780 2.460498 1.826471 12 H 2.699700 1.826471 3.063502 3.934170 2.599396 13 H 4.226930 4.266663 2.461414 3.530852 4.573676 14 H 3.671222 3.723901 3.060207 3.961740 3.621205 15 H 2.665403 4.563821 3.961740 3.060207 2.468293 16 H 3.378620 5.025041 3.530852 2.461414 3.716387 11 12 13 14 15 11 H 0.000000 12 H 3.167880 0.000000 13 H 5.025041 3.716387 0.000000 14 H 4.563821 2.468293 1.811201 0.000000 15 H 3.723901 3.621205 3.265716 2.700879 0.000000 16 H 4.266663 4.573676 2.734091 3.265716 1.811201 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756412 0.957079 1.179892 2 6 0 -0.405025 0.220928 1.288318 3 6 0 -0.405025 -1.148022 1.201678 4 6 0 -0.405025 -1.148022 -1.201678 5 6 0 -0.405025 0.220928 -1.288318 6 6 0 0.756412 0.957079 -1.179892 7 1 0 0.749715 2.024222 1.288659 8 1 0 -1.343613 0.736432 1.171936 9 1 0 -1.343613 0.736432 -1.171936 10 1 0 1.705410 0.467777 -1.299698 11 1 0 0.749715 2.024222 -1.288659 12 1 0 1.705410 0.467777 1.299698 13 1 0 -1.300313 -1.716855 1.367045 14 1 0 0.510634 -1.691483 1.350440 15 1 0 0.510634 -1.691483 -1.350440 16 1 0 -1.300313 -1.716855 -1.367045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4940445 3.5223432 2.3107394 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2499920425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.583780665 A.U. after 12 cycles Convg = 0.5941D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008204983 -0.000918695 -0.015847267 2 6 -0.005991184 0.000096785 0.020606374 3 6 0.001568502 -0.000340731 -0.006737257 4 6 -0.006444820 -0.002403791 0.000808090 5 6 0.019989990 0.006785736 -0.003857510 6 6 -0.015237413 -0.006954029 0.006226102 7 1 0.000304954 -0.000618520 0.000044505 8 1 -0.004864778 -0.001070153 0.006334153 9 1 0.006507612 0.001857712 -0.004374093 10 1 -0.000488217 0.000916432 -0.000630574 11 1 0.000198642 -0.000645890 0.000144609 12 1 -0.000837924 0.000826399 -0.000301290 13 1 0.002012991 0.001404789 -0.004214401 14 1 0.001886482 0.001208157 -0.002035456 15 1 -0.002326868 0.000123414 0.001931837 16 1 -0.004482950 -0.000267615 0.001902179 ------------------------------------------------------------------- Cartesian Forces: Max 0.020606374 RMS 0.006217011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010159924 RMS 0.003818119 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 --- -0.23345 0.00598 0.01386 0.01691 0.01963 Eigenvalues --- 0.02305 0.03710 0.04730 0.05514 0.05781 Eigenvalues --- 0.05887 0.06094 0.06577 0.07160 0.07451 Eigenvalues --- 0.07735 0.07892 0.07897 0.07943 0.08676 Eigenvalues --- 0.08844 0.09241 0.13622 0.15305 0.15343 Eigenvalues --- 0.15682 0.17991 0.31809 0.34423 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34440 0.34443 Eigenvalues --- 0.34464 0.34599 0.38558 0.39163 0.40598 Eigenvalues --- 0.41702 0.516161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59514 -0.53965 -0.17082 -0.17082 0.16852 R1 D35 D17 D36 D20 1 0.16852 -0.14392 0.14392 -0.14074 0.14074 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05435 0.16852 -0.00017 -0.23345 2 R2 -0.57737 -0.53965 0.00000 0.00598 3 R3 0.00422 -0.00503 -0.02284 0.01386 4 R4 0.00312 -0.00472 0.00000 0.01691 5 R5 -0.05383 -0.17082 0.00000 0.01963 6 R6 0.00009 0.02172 0.00958 0.02305 7 R7 0.57831 0.59514 0.00000 0.03710 8 R8 -0.00396 -0.00590 0.00000 0.04730 9 R9 -0.00289 -0.00210 -0.00374 0.05514 10 R10 -0.05383 -0.17082 0.00000 0.05781 11 R11 -0.00289 -0.00210 0.00929 0.05887 12 R12 -0.00396 -0.00590 0.00000 0.06094 13 R13 0.05435 0.16852 0.00086 0.06577 14 R14 0.00009 0.02172 -0.00223 0.07160 15 R15 0.00312 -0.00472 0.00000 0.07451 16 R16 0.00422 -0.00503 0.00000 0.07735 17 A1 0.10924 0.10496 -0.00082 0.07892 18 A2 -0.02417 -0.01857 0.00000 0.07897 19 A3 -0.00974 -0.02008 -0.00058 0.07943 20 A4 0.03911 0.00242 -0.00063 0.08676 21 A5 0.00267 0.02264 0.00041 0.08844 22 A6 -0.01695 -0.00514 0.00000 0.09241 23 A7 0.00020 -0.04829 0.00000 0.13622 24 A8 -0.00923 0.03006 0.00000 0.15305 25 A9 0.00925 0.01608 0.00288 0.15343 26 A10 -0.11067 -0.10461 -0.00688 0.15682 27 A11 0.02908 0.02389 0.00000 0.17991 28 A12 0.01262 0.02079 0.00757 0.31809 29 A13 -0.03811 -0.02623 -0.00095 0.34423 30 A14 -0.00090 0.00757 0.00000 0.34436 31 A15 0.01949 0.00613 0.00000 0.34436 32 A16 -0.11067 -0.10461 -0.00026 0.34438 33 A17 -0.00090 0.00757 0.00000 0.34440 34 A18 -0.03811 -0.02623 0.00000 0.34440 35 A19 0.01262 0.02079 -0.00014 0.34443 36 A20 0.02908 0.02389 -0.00124 0.34464 37 A21 0.01949 0.00613 0.00000 0.34599 38 A22 0.00020 -0.04829 0.00000 0.38558 39 A23 0.00925 0.01608 0.00652 0.39163 40 A24 -0.00923 0.03006 0.00000 0.40598 41 A25 0.10924 0.10496 -0.00217 0.41702 42 A26 0.00267 0.02264 -0.01997 0.51616 43 A27 0.03911 0.00242 0.000001000.00000 44 A28 -0.00974 -0.02008 0.000001000.00000 45 A29 -0.02417 -0.01857 0.000001000.00000 46 A30 -0.01695 -0.00514 0.000001000.00000 47 D1 0.06195 0.06508 0.000001000.00000 48 D2 0.05963 0.07047 0.000001000.00000 49 D3 0.17230 0.13036 0.000001000.00000 50 D4 0.16998 0.13575 0.000001000.00000 51 D5 -0.00359 -0.01930 0.000001000.00000 52 D6 -0.00591 -0.01391 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00975 -0.00160 0.000001000.00000 55 D9 0.00006 -0.00072 0.000001000.00000 56 D10 -0.00006 0.00072 0.000001000.00000 57 D11 -0.00980 -0.00088 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00975 0.00160 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00980 0.00088 0.000001000.00000 62 D16 0.05933 0.05099 0.000001000.00000 63 D17 0.16918 0.14392 0.000001000.00000 64 D18 -0.00528 0.00132 0.000001000.00000 65 D19 0.05872 0.04781 0.000001000.00000 66 D20 0.16857 0.14074 0.000001000.00000 67 D21 -0.00590 -0.00186 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00938 0.00150 0.000001000.00000 70 D24 0.00166 0.00356 0.000001000.00000 71 D25 -0.00166 -0.00356 0.000001000.00000 72 D26 -0.01105 -0.00205 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00938 -0.00150 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01105 0.00205 0.000001000.00000 77 D31 -0.05933 -0.05099 0.000001000.00000 78 D32 -0.05872 -0.04781 0.000001000.00000 79 D33 0.00528 -0.00132 0.000001000.00000 80 D34 0.00590 0.00186 0.000001000.00000 81 D35 -0.16918 -0.14392 0.000001000.00000 82 D36 -0.16857 -0.14074 0.000001000.00000 83 D37 -0.06195 -0.06508 0.000001000.00000 84 D38 0.00359 0.01930 0.000001000.00000 85 D39 -0.17230 -0.13036 0.000001000.00000 86 D40 -0.05963 -0.07047 0.000001000.00000 87 D41 0.00591 0.01391 0.000001000.00000 88 D42 -0.16998 -0.13575 0.000001000.00000 RFO step: Lambda0=1.217149217D-07 Lambda=-2.01668611D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.06181977 RMS(Int)= 0.00194980 Iteration 2 RMS(Cart)= 0.00280953 RMS(Int)= 0.00046481 Iteration 3 RMS(Cart)= 0.00000625 RMS(Int)= 0.00046480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046480 ClnCor: largest displacement from symmetrization is 8.95D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60660 -0.00468 0.00000 0.00122 0.00123 2.60782 R2 4.45935 -0.00201 0.00000 -0.16961 -0.16958 4.28977 R3 2.02709 -0.00066 0.00000 -0.00053 -0.00053 2.02656 R4 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02977 R5 2.59212 -0.00255 0.00000 0.00119 0.00119 2.59330 R6 2.03550 -0.00217 0.00000 0.00044 0.00044 2.03594 R7 4.54168 -0.00118 0.00000 -0.17756 -0.17759 4.36409 R8 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R9 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R10 2.59212 -0.00255 0.00000 0.00119 0.00119 2.59330 R11 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R12 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R13 2.60660 -0.00468 0.00000 0.00122 0.00123 2.60782 R14 2.03550 -0.00217 0.00000 0.00044 0.00044 2.03594 R15 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02977 R16 2.02709 -0.00066 0.00000 -0.00053 -0.00053 2.02656 A1 1.64948 0.00527 0.00000 0.05465 0.05421 1.70369 A2 2.11496 -0.00089 0.00000 -0.00375 -0.00487 2.11009 A3 2.08508 0.00025 0.00000 -0.00041 0.00025 2.08533 A4 1.67237 0.00307 0.00000 0.01758 0.01766 1.69003 A5 1.68254 -0.00686 0.00000 -0.04612 -0.04603 1.63651 A6 2.03450 0.00007 0.00000 -0.00521 -0.00518 2.02932 A7 2.12664 0.00480 0.00000 -0.00277 -0.00315 2.12350 A8 2.05986 -0.00304 0.00000 -0.00453 -0.00473 2.05513 A9 2.06100 -0.00262 0.00000 -0.00304 -0.00327 2.05773 A10 1.63400 0.00505 0.00000 0.05644 0.05599 1.69000 A11 2.11658 -0.00083 0.00000 -0.00299 -0.00312 2.11346 A12 2.08948 0.00000 0.00000 0.00134 0.00248 2.09196 A13 1.72545 0.00079 0.00000 -0.01093 -0.01090 1.71455 A14 1.70961 -0.00847 0.00000 -0.07365 -0.07359 1.63602 A15 2.00547 0.00172 0.00000 0.01136 0.01017 2.01564 A16 1.63400 0.00505 0.00000 0.05644 0.05599 1.69000 A17 1.70961 -0.00847 0.00000 -0.07365 -0.07359 1.63602 A18 1.72545 0.00079 0.00000 -0.01093 -0.01090 1.71455 A19 2.08948 0.00000 0.00000 0.00134 0.00248 2.09196 A20 2.11658 -0.00083 0.00000 -0.00299 -0.00312 2.11346 A21 2.00547 0.00172 0.00000 0.01136 0.01017 2.01564 A22 2.12664 0.00480 0.00000 -0.00277 -0.00315 2.12350 A23 2.06100 -0.00262 0.00000 -0.00304 -0.00327 2.05773 A24 2.05986 -0.00304 0.00000 -0.00453 -0.00473 2.05513 A25 1.64948 0.00527 0.00000 0.05465 0.05421 1.70369 A26 1.68254 -0.00686 0.00000 -0.04612 -0.04603 1.63651 A27 1.67237 0.00307 0.00000 0.01758 0.01766 1.69003 A28 2.08508 0.00025 0.00000 -0.00041 0.00025 2.08533 A29 2.11496 -0.00089 0.00000 -0.00375 -0.00487 2.11009 A30 2.03450 0.00007 0.00000 -0.00521 -0.00518 2.02932 D1 1.44691 -0.01010 0.00000 -0.10134 -0.10144 1.34547 D2 -1.40531 -0.00621 0.00000 -0.05990 -0.05993 -1.46524 D3 -3.09810 -0.00333 0.00000 -0.04696 -0.04714 3.13794 D4 0.33287 0.00056 0.00000 -0.00552 -0.00563 0.32724 D5 -0.29778 -0.00527 0.00000 -0.07976 -0.07981 -0.37759 D6 3.13319 -0.00138 0.00000 -0.03832 -0.03830 3.09488 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10062 -0.00011 0.00000 -0.00197 -0.00116 -2.10178 D9 2.12944 0.00047 0.00000 0.00820 0.00920 2.13865 D10 -2.12944 -0.00047 0.00000 -0.00820 -0.00920 -2.13865 D11 2.05312 -0.00057 0.00000 -0.01017 -0.01036 2.04276 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10062 0.00011 0.00000 0.00197 0.00116 2.10178 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05312 0.00057 0.00000 0.01017 0.01036 -2.04276 D16 -1.43837 0.01016 0.00000 0.10027 0.10035 -1.33803 D17 3.05320 0.00617 0.00000 0.07791 0.07806 3.13126 D18 0.32946 0.00329 0.00000 0.04826 0.04827 0.37773 D19 1.41366 0.00620 0.00000 0.05857 0.05855 1.47221 D20 -0.37794 0.00221 0.00000 0.03621 0.03626 -0.34169 D21 -3.10169 -0.00067 0.00000 0.00656 0.00647 -3.09522 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10644 -0.00031 0.00000 0.00113 -0.00006 2.10637 D24 -2.13681 -0.00042 0.00000 -0.00773 -0.00783 -2.14464 D25 2.13681 0.00042 0.00000 0.00773 0.00783 2.14464 D26 -2.03994 0.00011 0.00000 0.00885 0.00777 -2.03217 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10644 0.00031 0.00000 -0.00113 0.00006 -2.10637 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03994 -0.00011 0.00000 -0.00885 -0.00777 2.03217 D31 1.43837 -0.01016 0.00000 -0.10027 -0.10035 1.33803 D32 -1.41366 -0.00620 0.00000 -0.05857 -0.05855 -1.47221 D33 -0.32946 -0.00329 0.00000 -0.04826 -0.04827 -0.37773 D34 3.10169 0.00067 0.00000 -0.00656 -0.00647 3.09522 D35 -3.05320 -0.00617 0.00000 -0.07791 -0.07806 -3.13126 D36 0.37794 -0.00221 0.00000 -0.03621 -0.03626 0.34169 D37 -1.44691 0.01010 0.00000 0.10134 0.10144 -1.34547 D38 0.29778 0.00527 0.00000 0.07976 0.07981 0.37759 D39 3.09810 0.00333 0.00000 0.04696 0.04714 -3.13794 D40 1.40531 0.00621 0.00000 0.05990 0.05993 1.46524 D41 -3.13319 0.00138 0.00000 0.03832 0.03830 -3.09488 D42 -0.33287 -0.00056 0.00000 0.00552 0.00563 -0.32724 Item Value Threshold Converged? Maximum Force 0.010160 0.000450 NO RMS Force 0.003818 0.000300 NO Maximum Displacement 0.177813 0.001800 NO RMS Displacement 0.061742 0.001200 NO Predicted change in Energy=-1.028099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512077 2.246689 0.720543 2 6 0 -1.796644 0.952316 0.335804 3 6 0 -0.979110 -0.096382 0.675107 4 6 0 0.673445 0.329075 -0.880940 5 6 0 0.089467 1.437903 -1.440159 6 6 0 0.112333 2.664899 -0.809001 7 1 0 -2.157892 3.057518 0.445693 8 1 0 -2.484014 0.811626 -0.481793 9 1 0 -0.645277 1.285016 -2.213148 10 1 0 0.860978 2.862536 -0.064566 11 1 0 -0.350917 3.522731 -1.255755 12 1 0 -0.864376 2.418337 1.560028 13 1 0 -1.214151 -1.100342 0.379070 14 1 0 -0.312009 -0.005435 1.512378 15 1 0 1.440766 0.445823 -0.138036 16 1 0 0.658351 -0.618259 -1.384079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380001 0.000000 3 C 2.403351 1.372317 0.000000 4 C 3.319412 2.823160 2.309379 0.000000 5 C 2.808507 2.635764 2.823160 1.372317 0.000000 6 C 2.270047 2.808507 3.319412 2.403351 1.380001 7 H 1.072411 2.138797 3.374795 4.149798 3.351152 8 H 2.109426 1.077375 2.104194 3.218963 2.816646 9 H 3.206665 2.816646 3.218963 2.104194 1.077375 10 H 2.574306 3.297300 3.562055 2.668343 2.125338 11 H 2.623419 3.351152 4.149798 3.374795 2.138797 12 H 1.074110 2.125338 2.668343 3.562055 3.297300 13 H 3.377570 2.134145 1.072762 2.682141 3.384036 14 H 2.671933 2.122676 1.074392 2.609787 3.310874 15 H 3.563644 3.310874 2.609787 1.074392 2.122676 16 H 4.165107 3.384036 2.682141 1.072762 2.134145 6 7 8 9 10 6 C 0.000000 7 H 2.623419 0.000000 8 H 3.206665 2.451656 0.000000 9 H 2.109426 3.535422 2.569561 0.000000 10 H 1.074110 3.067892 3.945793 3.061663 0.000000 11 H 1.072411 2.525175 3.535422 2.451656 1.823041 12 H 2.574306 1.823041 3.061663 3.945793 2.411113 13 H 4.165107 4.264140 2.451379 3.568354 4.495261 14 H 3.563644 3.731861 3.059725 3.956751 3.476767 15 H 2.671933 4.484644 3.956751 3.059725 2.486373 16 H 3.377570 4.979019 3.568354 2.451379 3.728016 11 12 13 14 15 11 H 0.000000 12 H 3.067892 0.000000 13 H 4.979019 3.728016 0.000000 14 H 4.484644 2.486373 1.815783 0.000000 15 H 3.731861 3.476767 3.115544 2.449433 0.000000 16 H 4.264140 4.495261 2.616746 3.115544 1.815783 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195648 1.202744 1.135023 2 6 0 -0.452317 -0.001875 1.317882 3 6 0 0.195648 -1.200527 1.154690 4 6 0 0.195648 -1.200527 -1.154690 5 6 0 -0.452317 -0.001875 -1.317882 6 6 0 0.195648 1.202744 -1.135023 7 1 0 -0.323641 2.132331 1.262587 8 1 0 -1.529183 -0.002334 1.284780 9 1 0 -1.529183 -0.002334 -1.284780 10 1 0 1.266687 1.242902 -1.205557 11 1 0 -0.323641 2.132331 -1.262587 12 1 0 1.266687 1.242902 1.205557 13 1 0 -0.314635 -2.131554 1.308373 14 1 0 1.266898 -1.243397 1.224717 15 1 0 1.266898 -1.243397 -1.224717 16 1 0 -0.314635 -2.131554 -1.308373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5044246 3.6389705 2.3571020 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6106856048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.593868696 A.U. after 13 cycles Convg = 0.7471D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008067129 0.000976408 -0.013835675 2 6 -0.003087862 -0.001347918 0.014816218 3 6 0.001691652 0.000785439 -0.007154690 4 6 -0.007147257 -0.001490171 0.001168031 5 6 0.014717352 0.003236101 -0.001949178 6 6 -0.013793953 -0.004651810 0.006748730 7 1 -0.000734577 -0.000441835 0.001014787 8 1 -0.003405469 -0.000899178 0.005209054 9 1 0.005342383 0.001352990 -0.003027928 10 1 0.000666345 0.001010380 -0.001390660 11 1 0.001112787 0.000033776 -0.000724691 12 1 -0.001623505 0.000420849 0.000765463 13 1 0.000352989 0.000531375 -0.001592564 14 1 -0.000136784 0.000264128 -0.000280551 15 1 -0.000336880 0.000212612 -0.000092140 16 1 -0.001684349 0.000006854 0.000325794 ------------------------------------------------------------------- Cartesian Forces: Max 0.014816218 RMS 0.004961569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007143580 RMS 0.002565869 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 --- -0.23302 0.00594 0.01525 0.01604 0.01977 Eigenvalues --- 0.02300 0.03834 0.04979 0.05383 0.05813 Eigenvalues --- 0.06169 0.06213 0.06547 0.06889 0.07118 Eigenvalues --- 0.07923 0.07996 0.08014 0.08058 0.08864 Eigenvalues --- 0.08958 0.09099 0.14353 0.15134 0.15167 Eigenvalues --- 0.15781 0.18394 0.31648 0.34424 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34440 0.34443 Eigenvalues --- 0.34465 0.34599 0.38501 0.39067 0.40579 Eigenvalues --- 0.41671 0.514571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58922 -0.55155 -0.17018 -0.17018 0.16822 R13 D35 D17 D36 D20 1 0.16822 -0.14533 0.14533 -0.14136 0.14136 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05435 0.16822 0.00238 -0.23302 2 R2 -0.57735 -0.55155 0.00000 0.00594 3 R3 0.00432 -0.00505 -0.01617 0.01525 4 R4 0.00321 -0.00474 0.00000 0.01604 5 R5 -0.05345 -0.17018 0.00000 0.01977 6 R6 0.00016 0.02184 0.00608 0.02300 7 R7 0.58100 0.58922 0.00000 0.03834 8 R8 -0.00386 -0.00595 0.00000 0.04979 9 R9 -0.00280 -0.00215 -0.00119 0.05383 10 R10 -0.05345 -0.17018 0.00000 0.05813 11 R11 -0.00280 -0.00215 0.00000 0.06169 12 R12 -0.00386 -0.00595 -0.00521 0.06213 13 R13 0.05435 0.16822 -0.00041 0.06547 14 R14 0.00016 0.02184 -0.00140 0.06889 15 R15 0.00321 -0.00474 0.00000 0.07118 16 R16 0.00432 -0.00505 0.00000 0.07923 17 A1 0.10797 0.10719 -0.00024 0.07996 18 A2 -0.02935 -0.02256 0.00000 0.08014 19 A3 -0.00959 -0.01987 0.00015 0.08058 20 A4 0.04057 0.00411 0.00000 0.08864 21 A5 0.00314 0.01996 0.00033 0.08958 22 A6 -0.01700 -0.00600 -0.00014 0.09099 23 A7 0.00036 -0.04678 0.00000 0.14353 24 A8 -0.00859 0.02908 0.00000 0.15134 25 A9 0.00875 0.01481 0.00119 0.15167 26 A10 -0.11128 -0.09740 -0.00550 0.15781 27 A11 0.03067 0.02376 0.00000 0.18394 28 A12 0.00901 0.01811 0.00496 0.31648 29 A13 -0.03870 -0.03027 -0.00031 0.34424 30 A14 0.00094 0.00414 0.00000 0.34436 31 A15 0.01719 0.00544 0.00000 0.34436 32 A16 -0.11128 -0.09740 -0.00012 0.34438 33 A17 0.00094 0.00414 0.00000 0.34440 34 A18 -0.03870 -0.03027 0.00000 0.34440 35 A19 0.00901 0.01811 -0.00021 0.34443 36 A20 0.03067 0.02376 -0.00037 0.34465 37 A21 0.01719 0.00544 0.00000 0.34599 38 A22 0.00036 -0.04678 0.00000 0.38501 39 A23 0.00875 0.01481 0.00483 0.39067 40 A24 -0.00859 0.02908 0.00000 0.40579 41 A25 0.10797 0.10719 0.00023 0.41671 42 A26 0.00314 0.01996 -0.01282 0.51457 43 A27 0.04057 0.00411 0.000001000.00000 44 A28 -0.00959 -0.01987 0.000001000.00000 45 A29 -0.02935 -0.02256 0.000001000.00000 46 A30 -0.01700 -0.00600 0.000001000.00000 47 D1 0.06263 0.05952 0.000001000.00000 48 D2 0.05929 0.06605 0.000001000.00000 49 D3 0.17270 0.12730 0.000001000.00000 50 D4 0.16935 0.13383 0.000001000.00000 51 D5 -0.00288 -0.02294 0.000001000.00000 52 D6 -0.00622 -0.01641 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00753 -0.00018 0.000001000.00000 55 D9 0.00374 0.00201 0.000001000.00000 56 D10 -0.00374 -0.00201 0.000001000.00000 57 D11 -0.01127 -0.00219 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00753 0.00018 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01127 0.00219 0.000001000.00000 62 D16 0.05655 0.05210 0.000001000.00000 63 D17 0.16703 0.14533 0.000001000.00000 64 D18 -0.00701 0.00245 0.000001000.00000 65 D19 0.05675 0.04813 0.000001000.00000 66 D20 0.16723 0.14136 0.000001000.00000 67 D21 -0.00681 -0.00152 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00702 0.00485 0.000001000.00000 70 D24 0.00511 0.00682 0.000001000.00000 71 D25 -0.00511 -0.00682 0.000001000.00000 72 D26 -0.01212 -0.00197 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00702 -0.00485 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01212 0.00197 0.000001000.00000 77 D31 -0.05655 -0.05210 0.000001000.00000 78 D32 -0.05675 -0.04813 0.000001000.00000 79 D33 0.00701 -0.00245 0.000001000.00000 80 D34 0.00681 0.00152 0.000001000.00000 81 D35 -0.16703 -0.14533 0.000001000.00000 82 D36 -0.16723 -0.14136 0.000001000.00000 83 D37 -0.06263 -0.05952 0.000001000.00000 84 D38 0.00288 0.02294 0.000001000.00000 85 D39 -0.17270 -0.12730 0.000001000.00000 86 D40 -0.05929 -0.06605 0.000001000.00000 87 D41 0.00622 0.01641 0.000001000.00000 88 D42 -0.16935 -0.13383 0.000001000.00000 RFO step: Lambda0=2.431450567D-05 Lambda=-1.17877136D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.05810939 RMS(Int)= 0.00207921 Iteration 2 RMS(Cart)= 0.00297602 RMS(Int)= 0.00051708 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.00051706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051706 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60782 -0.00157 0.00000 0.00194 0.00194 2.60977 R2 4.28977 -0.00216 0.00000 -0.16756 -0.16755 4.12221 R3 2.02656 -0.00015 0.00000 0.00060 0.00060 2.02716 R4 2.02977 -0.00031 0.00000 -0.00027 -0.00027 2.02950 R5 2.59330 -0.00223 0.00000 0.00364 0.00364 2.59694 R6 2.03594 -0.00166 0.00000 0.00011 0.00011 2.03605 R7 4.36409 0.00059 0.00000 -0.18980 -0.18981 4.17429 R8 2.02723 -0.00014 0.00000 -0.00019 -0.00019 2.02704 R9 2.03031 -0.00028 0.00000 -0.00116 -0.00116 2.02914 R10 2.59330 -0.00223 0.00000 0.00364 0.00364 2.59694 R11 2.03031 -0.00028 0.00000 -0.00116 -0.00116 2.02914 R12 2.02723 -0.00014 0.00000 -0.00019 -0.00019 2.02704 R13 2.60782 -0.00157 0.00000 0.00194 0.00194 2.60977 R14 2.03594 -0.00166 0.00000 0.00011 0.00011 2.03605 R15 2.02977 -0.00031 0.00000 -0.00027 -0.00027 2.02950 R16 2.02656 -0.00015 0.00000 0.00060 0.00060 2.02716 A1 1.70369 0.00363 0.00000 0.05573 0.05515 1.75884 A2 2.11009 -0.00088 0.00000 -0.00671 -0.00865 2.10145 A3 2.08533 -0.00001 0.00000 -0.00433 -0.00415 2.08118 A4 1.69003 0.00284 0.00000 0.03138 0.03144 1.72147 A5 1.63651 -0.00394 0.00000 -0.03265 -0.03235 1.60416 A6 2.02932 -0.00010 0.00000 -0.00958 -0.00961 2.01970 A7 2.12350 0.00255 0.00000 -0.00874 -0.00914 2.11435 A8 2.05513 -0.00165 0.00000 -0.00198 -0.00213 2.05300 A9 2.05773 -0.00153 0.00000 -0.00037 -0.00055 2.05718 A10 1.69000 0.00314 0.00000 0.06019 0.05959 1.74959 A11 2.11346 -0.00065 0.00000 -0.00489 -0.00586 2.10760 A12 2.09196 -0.00013 0.00000 -0.00429 -0.00333 2.08863 A13 1.71455 0.00167 0.00000 0.01096 0.01097 1.72552 A14 1.63602 -0.00484 0.00000 -0.05632 -0.05599 1.58003 A15 2.01564 0.00071 0.00000 0.00229 0.00216 2.01779 A16 1.69000 0.00314 0.00000 0.06019 0.05959 1.74959 A17 1.63602 -0.00484 0.00000 -0.05632 -0.05599 1.58003 A18 1.71455 0.00167 0.00000 0.01096 0.01097 1.72552 A19 2.09196 -0.00013 0.00000 -0.00429 -0.00333 2.08863 A20 2.11346 -0.00065 0.00000 -0.00489 -0.00586 2.10760 A21 2.01564 0.00071 0.00000 0.00229 0.00216 2.01779 A22 2.12350 0.00255 0.00000 -0.00874 -0.00914 2.11435 A23 2.05773 -0.00153 0.00000 -0.00037 -0.00055 2.05718 A24 2.05513 -0.00165 0.00000 -0.00198 -0.00213 2.05300 A25 1.70369 0.00363 0.00000 0.05573 0.05515 1.75884 A26 1.63651 -0.00394 0.00000 -0.03265 -0.03235 1.60416 A27 1.69003 0.00284 0.00000 0.03138 0.03144 1.72147 A28 2.08533 -0.00001 0.00000 -0.00433 -0.00415 2.08118 A29 2.11009 -0.00088 0.00000 -0.00671 -0.00865 2.10145 A30 2.02932 -0.00010 0.00000 -0.00958 -0.00961 2.01970 D1 1.34547 -0.00691 0.00000 -0.10722 -0.10728 1.23819 D2 -1.46524 -0.00442 0.00000 -0.06925 -0.06924 -1.53448 D3 3.13794 -0.00141 0.00000 -0.03563 -0.03596 3.10198 D4 0.32724 0.00108 0.00000 0.00234 0.00208 0.32931 D5 -0.37759 -0.00445 0.00000 -0.10107 -0.10098 -0.47858 D6 3.09488 -0.00196 0.00000 -0.06310 -0.06294 3.03194 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10178 0.00021 0.00000 0.00211 0.00287 -2.09891 D9 2.13865 0.00059 0.00000 0.01310 0.01448 2.15312 D10 -2.13865 -0.00059 0.00000 -0.01310 -0.01448 -2.15312 D11 2.04276 -0.00038 0.00000 -0.01099 -0.01161 2.03115 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10178 -0.00021 0.00000 -0.00211 -0.00287 2.09891 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04276 0.00038 0.00000 0.01099 0.01161 -2.03115 D16 -1.33803 0.00714 0.00000 0.10469 0.10476 -1.23326 D17 3.13126 0.00328 0.00000 0.05369 0.05387 -3.09805 D18 0.37773 0.00333 0.00000 0.07382 0.07380 0.45153 D19 1.47221 0.00463 0.00000 0.06636 0.06635 1.53856 D20 -0.34169 0.00076 0.00000 0.01537 0.01546 -0.32623 D21 -3.09522 0.00081 0.00000 0.03550 0.03538 -3.05984 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10637 -0.00053 0.00000 -0.00555 -0.00654 2.09984 D24 -2.14464 -0.00050 0.00000 -0.01255 -0.01349 -2.15813 D25 2.14464 0.00050 0.00000 0.01255 0.01349 2.15813 D26 -2.03217 -0.00003 0.00000 0.00701 0.00695 -2.02522 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10637 0.00053 0.00000 0.00555 0.00654 -2.09984 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03217 0.00003 0.00000 -0.00701 -0.00695 2.02522 D31 1.33803 -0.00714 0.00000 -0.10469 -0.10476 1.23326 D32 -1.47221 -0.00463 0.00000 -0.06636 -0.06635 -1.53856 D33 -0.37773 -0.00333 0.00000 -0.07382 -0.07380 -0.45153 D34 3.09522 -0.00081 0.00000 -0.03550 -0.03538 3.05984 D35 -3.13126 -0.00328 0.00000 -0.05369 -0.05387 3.09805 D36 0.34169 -0.00076 0.00000 -0.01537 -0.01546 0.32623 D37 -1.34547 0.00691 0.00000 0.10722 0.10728 -1.23819 D38 0.37759 0.00445 0.00000 0.10107 0.10098 0.47858 D39 -3.13794 0.00141 0.00000 0.03563 0.03596 -3.10198 D40 1.46524 0.00442 0.00000 0.06925 0.06924 1.53448 D41 -3.09488 0.00196 0.00000 0.06310 0.06294 -3.03194 D42 -0.32724 -0.00108 0.00000 -0.00234 -0.00208 -0.32931 Item Value Threshold Converged? Maximum Force 0.007144 0.000450 NO RMS Force 0.002566 0.000300 NO Maximum Displacement 0.184306 0.001800 NO RMS Displacement 0.057933 0.001200 NO Predicted change in Energy=-6.615362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484013 2.251699 0.685921 2 6 0 -1.809978 0.948255 0.366509 3 6 0 -0.947352 -0.086776 0.636926 4 6 0 0.633328 0.320176 -0.851443 5 6 0 0.120468 1.445256 -1.451201 6 6 0 0.076948 2.653574 -0.783881 7 1 0 -2.150346 3.054608 0.436762 8 1 0 -2.563135 0.792113 -0.387968 9 1 0 -0.547747 1.310982 -2.285658 10 1 0 0.799280 2.854572 -0.014962 11 1 0 -0.358945 3.515811 -1.250023 12 1 0 -0.812954 2.439497 1.503119 13 1 0 -1.189430 -1.091715 0.350392 14 1 0 -0.234970 0.009625 1.434557 15 1 0 1.359893 0.420228 -0.067167 16 1 0 0.627825 -0.623856 -1.360736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381030 0.000000 3 C 2.399765 1.374241 0.000000 4 C 3.252292 2.801363 2.208937 0.000000 5 C 2.791415 2.697722 2.801363 1.374241 0.000000 6 C 2.181380 2.791415 3.252292 2.399765 1.381030 7 H 1.072727 2.134832 3.369800 4.109188 3.363185 8 H 2.109059 1.077432 2.105613 3.264186 2.959525 9 H 3.254508 2.959525 3.264186 2.105613 1.077432 10 H 2.463356 3.253889 3.482414 2.674024 2.123615 11 H 2.571310 3.363185 4.109188 3.369800 2.134832 12 H 1.073965 2.123615 2.674024 3.482414 3.253889 13 H 3.373096 2.132327 1.072663 2.600056 3.376062 14 H 2.673474 2.121887 1.073776 2.464991 3.242680 15 H 3.465433 3.242680 2.464991 1.073776 2.121887 16 H 4.113086 3.376062 2.600056 1.072663 2.132327 6 7 8 9 10 6 C 0.000000 7 H 2.571310 0.000000 8 H 3.254508 2.443247 0.000000 9 H 2.109059 3.608341 2.816424 0.000000 10 H 1.073965 2.990713 3.962160 3.058303 0.000000 11 H 1.072727 2.503412 3.608341 2.443247 1.817717 12 H 2.463356 1.817717 3.058303 3.962160 2.253032 13 H 4.113086 4.257089 2.445618 3.624013 4.434144 14 H 3.465433 3.733120 3.058470 3.953652 3.356264 15 H 2.673474 4.417655 3.953652 3.058470 2.498608 16 H 3.373096 4.947760 3.624013 2.445618 3.733626 11 12 13 14 15 11 H 0.000000 12 H 2.990713 0.000000 13 H 4.947760 3.733626 0.000000 14 H 4.417655 2.498608 1.816413 0.000000 15 H 3.733120 3.356264 2.993222 2.228757 0.000000 16 H 4.257089 4.434144 2.539541 2.993222 1.816413 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189284 1.200643 1.090690 2 6 0 -0.439226 -0.001673 1.348861 3 6 0 0.189284 -1.199082 1.104468 4 6 0 0.189284 -1.199082 -1.104468 5 6 0 -0.439226 -0.001673 -1.348861 6 6 0 0.189284 1.200643 -1.090690 7 1 0 -0.325488 2.127911 1.251706 8 1 0 -1.515022 -0.000462 1.408212 9 1 0 -1.515022 -0.000462 -1.408212 10 1 0 1.261495 1.250466 -1.126516 11 1 0 -0.325488 2.127911 -1.251706 12 1 0 1.261495 1.250466 1.126516 13 1 0 -0.318931 -2.129135 1.269771 14 1 0 1.261895 -1.248113 1.114379 15 1 0 1.261895 -1.248113 -1.114379 16 1 0 -0.318931 -2.129135 -1.269771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339243 3.7500719 2.3994878 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0230460001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.600064186 A.U. after 12 cycles Convg = 0.7571D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005335394 0.002595785 -0.009393249 2 6 -0.000628751 -0.001993172 0.008504434 3 6 -0.000182108 0.000184162 -0.004872255 4 6 -0.004742543 -0.000989939 -0.000578148 5 6 0.008741630 0.000419268 -0.000318720 6 6 -0.009871143 -0.001319195 0.004925233 7 1 -0.000900010 -0.000116310 0.001286977 8 1 -0.001873737 -0.000754534 0.003953312 9 1 0.004056370 0.000772194 -0.001630479 10 1 0.001561811 0.001039195 -0.001982591 11 1 0.001293425 0.000448399 -0.000778362 12 1 -0.002223509 0.000064650 0.001581668 13 1 -0.000426369 -0.000125839 0.000139969 14 1 -0.002109927 -0.000629425 0.001632433 15 1 0.001791027 0.000374890 -0.002040707 16 1 0.000178438 0.000029871 -0.000429517 ------------------------------------------------------------------- Cartesian Forces: Max 0.009871143 RMS 0.003299657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004483609 RMS 0.001560408 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 --- -0.23221 0.00590 0.01501 0.01632 0.01994 Eigenvalues --- 0.02363 0.03968 0.05143 0.05179 0.06017 Eigenvalues --- 0.06262 0.06387 0.06513 0.06748 0.06823 Eigenvalues --- 0.07976 0.08117 0.08172 0.08203 0.08646 Eigenvalues --- 0.09321 0.09483 0.14954 0.14971 0.15183 Eigenvalues --- 0.15914 0.18807 0.31464 0.34424 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34440 0.34444 Eigenvalues --- 0.34466 0.34599 0.38466 0.38997 0.40582 Eigenvalues --- 0.41625 0.512341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.57861 -0.56741 -0.16932 -0.16932 0.16757 R13 D35 D17 D36 D20 1 0.16757 -0.14667 0.14667 -0.14127 0.14127 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05400 0.16757 0.00421 -0.23221 2 R2 -0.57808 -0.56741 0.00000 0.00590 3 R3 0.00429 -0.00506 0.00000 0.01501 4 R4 0.00319 -0.00474 -0.00799 0.01632 5 R5 -0.05323 -0.16932 0.00000 0.01994 6 R6 0.00014 0.02206 0.00345 0.02363 7 R7 0.58311 0.57861 0.00000 0.03968 8 R8 -0.00389 -0.00602 0.00000 0.05143 9 R9 -0.00282 -0.00219 -0.00010 0.05179 10 R10 -0.05323 -0.16932 0.00000 0.06017 11 R11 -0.00282 -0.00219 0.00000 0.06262 12 R12 -0.00389 -0.00602 0.00029 0.06387 13 R13 0.05400 0.16757 0.00056 0.06513 14 R14 0.00014 0.02206 0.00000 0.06748 15 R15 0.00319 -0.00474 0.00078 0.06823 16 R16 0.00429 -0.00506 0.00000 0.07976 17 A1 0.10787 0.11047 0.00035 0.08117 18 A2 -0.03639 -0.02856 0.00000 0.08172 19 A3 -0.01116 -0.02136 -0.00041 0.08203 20 A4 0.04147 0.00701 0.00000 0.08646 21 A5 0.00295 0.01718 0.00115 0.09321 22 A6 -0.01829 -0.00837 0.00097 0.09483 23 A7 0.00032 -0.04555 0.00000 0.14954 24 A8 -0.00778 0.02819 0.00025 0.14971 25 A9 0.00803 0.01347 0.00000 0.15183 26 A10 -0.11132 -0.08936 -0.00281 0.15914 27 A11 0.03547 0.02586 0.00000 0.18807 28 A12 0.00804 0.01760 0.00435 0.31464 29 A13 -0.03967 -0.03316 -0.00007 0.34424 30 A14 0.00124 -0.00048 0.00000 0.34436 31 A15 0.01673 0.00603 0.00000 0.34436 32 A16 -0.11132 -0.08936 -0.00010 0.34438 33 A17 0.00124 -0.00048 0.00000 0.34440 34 A18 -0.03967 -0.03316 0.00000 0.34440 35 A19 0.00804 0.01760 -0.00035 0.34444 36 A20 0.03547 0.02586 0.00019 0.34466 37 A21 0.01673 0.00603 0.00000 0.34599 38 A22 0.00032 -0.04555 0.00000 0.38466 39 A23 0.00803 0.01347 0.00533 0.38997 40 A24 -0.00778 0.02819 0.00000 0.40582 41 A25 0.10787 0.11047 0.00245 0.41625 42 A26 0.00295 0.01718 -0.00746 0.51234 43 A27 0.04147 0.00701 0.000001000.00000 44 A28 -0.01116 -0.02136 0.000001000.00000 45 A29 -0.03639 -0.02856 0.000001000.00000 46 A30 -0.01829 -0.00837 0.000001000.00000 47 D1 0.06165 0.05144 0.000001000.00000 48 D2 0.05830 0.05978 0.000001000.00000 49 D3 0.17083 0.12330 0.000001000.00000 50 D4 0.16748 0.13164 0.000001000.00000 51 D5 -0.00281 -0.02854 0.000001000.00000 52 D6 -0.00617 -0.02020 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00537 0.00132 0.000001000.00000 55 D9 0.00803 0.00585 0.000001000.00000 56 D10 -0.00803 -0.00585 0.000001000.00000 57 D11 -0.01340 -0.00453 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00537 -0.00132 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01340 0.00453 0.000001000.00000 62 D16 0.05513 0.05528 0.000001000.00000 63 D17 0.16577 0.14667 0.000001000.00000 64 D18 -0.00756 0.00598 0.000001000.00000 65 D19 0.05526 0.04988 0.000001000.00000 66 D20 0.16590 0.14127 0.000001000.00000 67 D21 -0.00743 0.00057 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00446 0.00751 0.000001000.00000 70 D24 0.00932 0.01067 0.000001000.00000 71 D25 -0.00932 -0.01067 0.000001000.00000 72 D26 -0.01378 -0.00317 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00446 -0.00751 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01378 0.00317 0.000001000.00000 77 D31 -0.05513 -0.05528 0.000001000.00000 78 D32 -0.05526 -0.04988 0.000001000.00000 79 D33 0.00756 -0.00598 0.000001000.00000 80 D34 0.00743 -0.00057 0.000001000.00000 81 D35 -0.16577 -0.14667 0.000001000.00000 82 D36 -0.16590 -0.14127 0.000001000.00000 83 D37 -0.06165 -0.05144 0.000001000.00000 84 D38 0.00281 0.02854 0.000001000.00000 85 D39 -0.17083 -0.12330 0.000001000.00000 86 D40 -0.05830 -0.05978 0.000001000.00000 87 D41 0.00617 0.02020 0.000001000.00000 88 D42 -0.16748 -0.13164 0.000001000.00000 RFO step: Lambda0=7.624499384D-05 Lambda=-3.93062443D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03837756 RMS(Int)= 0.00142504 Iteration 2 RMS(Cart)= 0.00190562 RMS(Int)= 0.00053075 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00053075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053075 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00136 0.00000 0.00507 0.00508 2.61485 R2 4.12221 -0.00028 0.00000 -0.11401 -0.11397 4.00824 R3 2.02716 0.00017 0.00000 0.00181 0.00181 2.02897 R4 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R5 2.59694 -0.00109 0.00000 0.01135 0.01134 2.60828 R6 2.03605 -0.00135 0.00000 -0.00013 -0.00013 2.03592 R7 4.17429 0.00448 0.00000 -0.15152 -0.15155 4.02273 R8 2.02704 0.00018 0.00000 0.00125 0.00125 2.02829 R9 2.02914 -0.00024 0.00000 -0.00134 -0.00134 2.02781 R10 2.59694 -0.00109 0.00000 0.01135 0.01134 2.60828 R11 2.02914 -0.00024 0.00000 -0.00134 -0.00134 2.02781 R12 2.02704 0.00018 0.00000 0.00125 0.00125 2.02829 R13 2.60977 0.00136 0.00000 0.00507 0.00508 2.61485 R14 2.03605 -0.00135 0.00000 -0.00013 -0.00013 2.03592 R15 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R16 2.02716 0.00017 0.00000 0.00181 0.00181 2.02897 A1 1.75884 0.00171 0.00000 0.04071 0.04013 1.79897 A2 2.10145 -0.00060 0.00000 -0.00822 -0.00986 2.09159 A3 2.08118 -0.00035 0.00000 -0.00921 -0.00998 2.07119 A4 1.72147 0.00188 0.00000 0.03140 0.03157 1.75304 A5 1.60416 -0.00082 0.00000 0.00308 0.00343 1.60759 A6 2.01970 -0.00026 0.00000 -0.01526 -0.01603 2.00367 A7 2.11435 0.00228 0.00000 -0.00549 -0.00583 2.10853 A8 2.05300 -0.00118 0.00000 -0.00074 -0.00071 2.05229 A9 2.05718 -0.00137 0.00000 -0.00036 -0.00032 2.05686 A10 1.74959 0.00096 0.00000 0.04776 0.04712 1.79671 A11 2.10760 -0.00037 0.00000 -0.00726 -0.00906 2.09854 A12 2.08863 -0.00048 0.00000 -0.01315 -0.01386 2.07477 A13 1.72552 0.00178 0.00000 0.02858 0.02876 1.75427 A14 1.58003 -0.00074 0.00000 -0.00274 -0.00224 1.57779 A15 2.01779 0.00004 0.00000 -0.00951 -0.01020 2.00759 A16 1.74959 0.00096 0.00000 0.04776 0.04712 1.79671 A17 1.58003 -0.00074 0.00000 -0.00274 -0.00224 1.57779 A18 1.72552 0.00178 0.00000 0.02858 0.02876 1.75427 A19 2.08863 -0.00048 0.00000 -0.01315 -0.01386 2.07477 A20 2.10760 -0.00037 0.00000 -0.00726 -0.00906 2.09854 A21 2.01779 0.00004 0.00000 -0.00951 -0.01020 2.00759 A22 2.11435 0.00228 0.00000 -0.00549 -0.00583 2.10853 A23 2.05718 -0.00137 0.00000 -0.00036 -0.00032 2.05686 A24 2.05300 -0.00118 0.00000 -0.00074 -0.00071 2.05229 A25 1.75884 0.00171 0.00000 0.04071 0.04013 1.79897 A26 1.60416 -0.00082 0.00000 0.00308 0.00343 1.60759 A27 1.72147 0.00188 0.00000 0.03140 0.03157 1.75304 A28 2.08118 -0.00035 0.00000 -0.00921 -0.00998 2.07119 A29 2.10145 -0.00060 0.00000 -0.00822 -0.00986 2.09159 A30 2.01970 -0.00026 0.00000 -0.01526 -0.01603 2.00367 D1 1.23819 -0.00333 0.00000 -0.08559 -0.08571 1.15248 D2 -1.53448 -0.00221 0.00000 -0.06561 -0.06561 -1.60009 D3 3.10198 -0.00011 0.00000 -0.02312 -0.02359 3.07839 D4 0.32931 0.00101 0.00000 -0.00314 -0.00349 0.32582 D5 -0.47858 -0.00329 0.00000 -0.11087 -0.11060 -0.58917 D6 3.03194 -0.00216 0.00000 -0.09089 -0.09050 2.94144 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09891 0.00031 0.00000 0.00264 0.00287 -2.09604 D9 2.15312 0.00051 0.00000 0.01406 0.01472 2.16784 D10 -2.15312 -0.00051 0.00000 -0.01406 -0.01472 -2.16784 D11 2.03115 -0.00020 0.00000 -0.01142 -0.01185 2.01930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09891 -0.00031 0.00000 -0.00264 -0.00287 2.09604 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03115 0.00020 0.00000 0.01142 0.01185 -2.01930 D16 -1.23326 0.00371 0.00000 0.08172 0.08196 -1.15131 D17 -3.09805 0.00103 0.00000 0.01719 0.01768 -3.08037 D18 0.45153 0.00329 0.00000 0.10362 0.10331 0.55484 D19 1.53856 0.00263 0.00000 0.06161 0.06172 1.60028 D20 -0.32623 -0.00006 0.00000 -0.00291 -0.00256 -0.32879 D21 -3.05984 0.00221 0.00000 0.08352 0.08308 -2.97676 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09984 -0.00054 0.00000 -0.00848 -0.00877 2.09107 D24 -2.15813 -0.00047 0.00000 -0.01616 -0.01697 -2.17509 D25 2.15813 0.00047 0.00000 0.01616 0.01697 2.17509 D26 -2.02522 -0.00007 0.00000 0.00768 0.00819 -2.01702 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09984 0.00054 0.00000 0.00848 0.00877 -2.09107 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02522 0.00007 0.00000 -0.00768 -0.00819 2.01702 D31 1.23326 -0.00371 0.00000 -0.08172 -0.08196 1.15131 D32 -1.53856 -0.00263 0.00000 -0.06161 -0.06172 -1.60028 D33 -0.45153 -0.00329 0.00000 -0.10362 -0.10331 -0.55484 D34 3.05984 -0.00221 0.00000 -0.08352 -0.08308 2.97676 D35 3.09805 -0.00103 0.00000 -0.01719 -0.01768 3.08037 D36 0.32623 0.00006 0.00000 0.00291 0.00256 0.32879 D37 -1.23819 0.00333 0.00000 0.08559 0.08571 -1.15248 D38 0.47858 0.00329 0.00000 0.11087 0.11060 0.58917 D39 -3.10198 0.00011 0.00000 0.02312 0.02359 -3.07839 D40 1.53448 0.00221 0.00000 0.06561 0.06561 1.60009 D41 -3.03194 0.00216 0.00000 0.09089 0.09050 -2.94144 D42 -0.32931 -0.00101 0.00000 0.00314 0.00349 -0.32582 Item Value Threshold Converged? Maximum Force 0.004484 0.000450 NO RMS Force 0.001560 0.000300 NO Maximum Displacement 0.169119 0.001800 NO RMS Displacement 0.038251 0.001200 NO Predicted change in Energy=-2.253389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466894 2.257195 0.660850 2 6 0 -1.818323 0.945804 0.393593 3 6 0 -0.922800 -0.083094 0.604495 4 6 0 0.600491 0.309083 -0.829837 5 6 0 0.147434 1.451896 -1.457364 6 6 0 0.050909 2.647959 -0.768314 7 1 0 -2.154367 3.050834 0.436535 8 1 0 -2.624516 0.776930 -0.300849 9 1 0 -0.458253 1.334642 -2.340602 10 1 0 0.772680 2.860907 -0.002187 11 1 0 -0.358071 3.513297 -1.254858 12 1 0 -0.801663 2.455586 1.480216 13 1 0 -1.184840 -1.090160 0.341481 14 1 0 -0.207828 0.007029 1.399587 15 1 0 1.326200 0.401971 -0.044855 16 1 0 0.618711 -0.625829 -1.356744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383717 0.000000 3 C 2.403366 1.380244 0.000000 4 C 3.208016 2.784395 2.128738 0.000000 5 C 2.782335 2.747066 2.784395 1.380244 0.000000 6 C 2.121069 2.782335 3.208016 2.403366 1.383717 7 H 1.073685 2.132116 3.371420 4.087804 3.382564 8 H 2.110957 1.077365 2.110717 3.301421 3.078443 9 H 3.298056 3.078443 3.301421 2.110717 1.077365 10 H 2.412421 3.246160 3.451066 2.688207 2.119855 11 H 2.545037 3.382564 4.087804 3.371420 2.132116 12 H 1.073895 2.119855 2.688207 3.451066 3.246160 13 H 3.374365 2.132878 1.073323 2.552895 3.387159 14 H 2.682205 2.118257 1.073069 2.390595 3.221183 15 H 3.426551 3.221183 2.390595 1.073069 2.118257 16 H 4.090508 3.387159 2.552895 1.073323 2.132878 6 7 8 9 10 6 C 0.000000 7 H 2.545037 0.000000 8 H 3.298056 2.436271 0.000000 9 H 2.110957 3.678941 3.027265 0.000000 10 H 1.073895 2.965831 3.996636 3.051699 0.000000 11 H 1.073685 2.510250 3.678941 2.436271 1.809253 12 H 2.412421 1.809253 3.051699 3.996636 2.200081 13 H 4.090508 4.254039 2.443620 3.687976 4.422773 14 H 3.426551 3.739148 3.053622 3.976718 3.327308 15 H 2.682205 4.400291 3.976718 3.053622 2.520827 16 H 3.374365 4.942030 3.687976 2.443620 3.743776 11 12 13 14 15 11 H 0.000000 12 H 2.965831 0.000000 13 H 4.942030 3.743776 0.000000 14 H 4.400291 2.520827 1.810515 0.000000 15 H 3.739148 3.327308 2.946360 2.143743 0.000000 16 H 4.254039 4.422773 2.520391 2.946360 1.810515 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182335 1.201932 1.060534 2 6 0 -0.425167 -0.001251 1.373533 3 6 0 0.182335 -1.201431 1.064369 4 6 0 0.182335 -1.201431 -1.064369 5 6 0 -0.425167 -0.001251 -1.373533 6 6 0 0.182335 1.201932 -1.060534 7 1 0 -0.329609 2.125429 1.255125 8 1 0 -1.493382 0.000760 1.513632 9 1 0 -1.493382 0.000760 -1.513632 10 1 0 1.253718 1.263791 -1.100041 11 1 0 -0.329609 2.125429 -1.255125 12 1 0 1.253718 1.263791 1.100041 13 1 0 -0.321684 -2.128599 1.260195 14 1 0 1.253944 -1.256879 1.071872 15 1 0 1.253944 -1.256879 -1.071872 16 1 0 -0.321684 -2.128599 -1.260195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5470604 3.8171029 2.4161615 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6715317905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602323221 A.U. after 12 cycles Convg = 0.4735D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239288 0.000680253 -0.002802905 2 6 0.000881129 -0.001111091 0.003215933 3 6 -0.003224454 0.000370707 -0.000767827 4 6 -0.000760389 0.001005090 -0.003087991 5 6 0.003372866 -0.000469584 0.000869711 6 6 -0.002888007 -0.000124881 0.000141758 7 1 -0.000519570 -0.000138116 0.000473570 8 1 -0.000129461 -0.000442921 0.001864924 9 1 0.001918276 0.000084276 -0.000063225 10 1 0.000744850 0.000464667 -0.000410973 11 1 0.000505619 0.000125823 -0.000491748 12 1 -0.000536789 0.000134704 0.000795820 13 1 -0.000508587 -0.000130417 0.000098689 14 1 -0.001445287 -0.000713139 0.002059297 15 1 0.002208697 0.000227594 -0.001381297 16 1 0.000141821 0.000037033 -0.000513735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003372866 RMS 0.001355864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005752484 RMS 0.000981129 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 --- -0.23153 0.00588 0.01416 0.01660 0.02002 Eigenvalues --- 0.02377 0.04092 0.04941 0.05233 0.06212 Eigenvalues --- 0.06247 0.06400 0.06474 0.06572 0.06909 Eigenvalues --- 0.07881 0.08177 0.08230 0.08265 0.08661 Eigenvalues --- 0.09643 0.09850 0.14857 0.14858 0.15835 Eigenvalues --- 0.16050 0.19132 0.31239 0.34426 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34440 0.34445 Eigenvalues --- 0.34466 0.34599 0.38452 0.38842 0.40622 Eigenvalues --- 0.41550 0.509441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 1 0.58100 -0.56910 0.16795 0.16795 -0.16742 R13 D35 D17 D36 D20 1 -0.16742 0.14573 -0.14573 0.13950 -0.13950 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05335 -0.16742 -0.00332 -0.23153 2 R2 -0.58133 0.58100 0.00000 0.00588 3 R3 0.00414 0.00497 0.00000 0.01416 4 R4 0.00305 0.00476 -0.00185 0.01660 5 R5 -0.05320 0.16795 0.00000 0.02002 6 R6 0.00003 -0.02224 -0.00063 0.02377 7 R7 0.58279 -0.56910 0.00000 0.04092 8 R8 -0.00405 0.00597 0.00072 0.04941 9 R9 -0.00296 0.00231 0.00000 0.05233 10 R10 -0.05320 0.16795 -0.00145 0.06212 11 R11 -0.00296 0.00231 0.00000 0.06247 12 R12 -0.00405 0.00597 0.00000 0.06400 13 R13 0.05335 -0.16742 -0.00113 0.06474 14 R14 0.00003 -0.02224 0.00000 0.06572 15 R15 0.00305 0.00476 0.00234 0.06909 16 R16 0.00414 0.00497 0.00000 0.07881 17 A1 0.10926 -0.11328 0.00050 0.08177 18 A2 -0.04323 0.03495 -0.00106 0.08230 19 A3 -0.01489 0.02536 0.00000 0.08265 20 A4 0.04228 -0.01046 0.00000 0.08661 21 A5 0.00157 -0.01688 0.00172 0.09643 22 A6 -0.02102 0.01243 0.00048 0.09850 23 A7 0.00001 0.04443 0.00000 0.14857 24 A8 -0.00705 -0.02772 -0.00007 0.14858 25 A9 0.00718 -0.01223 0.00000 0.15835 26 A10 -0.11007 0.08302 -0.00106 0.16050 27 A11 0.04256 -0.02967 0.00000 0.19132 28 A12 0.01193 -0.01975 0.00287 0.31239 29 A13 -0.04126 0.03372 0.00070 0.34426 30 A14 -0.00069 0.00179 0.00000 0.34436 31 A15 0.01938 -0.00820 0.00000 0.34436 32 A16 -0.11007 0.08302 0.00026 0.34438 33 A17 -0.00069 0.00179 0.00000 0.34440 34 A18 -0.04126 0.03372 0.00000 0.34440 35 A19 0.01193 -0.01975 0.00049 0.34445 36 A20 0.04256 -0.02967 0.00028 0.34466 37 A21 0.01938 -0.00820 0.00000 0.34599 38 A22 0.00001 0.04443 0.00000 0.38452 39 A23 0.00718 -0.01223 0.00310 0.38842 40 A24 -0.00705 -0.02772 0.00000 0.40622 41 A25 0.10926 -0.11328 0.00161 0.41550 42 A26 0.00157 -0.01688 -0.00578 0.50944 43 A27 0.04228 -0.01046 0.000001000.00000 44 A28 -0.01489 0.02536 0.000001000.00000 45 A29 -0.04323 0.03495 0.000001000.00000 46 A30 -0.02102 0.01243 0.000001000.00000 47 D1 0.05774 -0.04329 0.000001000.00000 48 D2 0.05581 -0.05279 0.000001000.00000 49 D3 0.16656 -0.11923 0.000001000.00000 50 D4 0.16463 -0.12873 0.000001000.00000 51 D5 -0.00422 0.03577 0.000001000.00000 52 D6 -0.00615 0.02627 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00430 -0.00147 0.000001000.00000 55 D9 0.01143 -0.00910 0.000001000.00000 56 D10 -0.01143 0.00910 0.000001000.00000 57 D11 -0.01572 0.00763 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00430 0.00147 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01572 -0.00763 0.000001000.00000 62 D16 0.05606 -0.05862 0.000001000.00000 63 D17 0.16575 -0.14573 0.000001000.00000 64 D18 -0.00580 -0.01376 0.000001000.00000 65 D19 0.05493 -0.05239 0.000001000.00000 66 D20 0.16462 -0.13950 0.000001000.00000 67 D21 -0.00694 -0.00754 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00321 -0.00837 0.000001000.00000 70 D24 0.01246 -0.01312 0.000001000.00000 71 D25 -0.01246 0.01312 0.000001000.00000 72 D26 -0.01568 0.00475 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00321 0.00837 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01568 -0.00475 0.000001000.00000 77 D31 -0.05606 0.05862 0.000001000.00000 78 D32 -0.05493 0.05239 0.000001000.00000 79 D33 0.00580 0.01376 0.000001000.00000 80 D34 0.00694 0.00754 0.000001000.00000 81 D35 -0.16575 0.14573 0.000001000.00000 82 D36 -0.16462 0.13950 0.000001000.00000 83 D37 -0.05774 0.04329 0.000001000.00000 84 D38 0.00422 -0.03577 0.000001000.00000 85 D39 -0.16656 0.11923 0.000001000.00000 86 D40 -0.05581 0.05279 0.000001000.00000 87 D41 0.00615 -0.02627 0.000001000.00000 88 D42 -0.16463 0.12873 0.000001000.00000 RFO step: Lambda0=4.769133046D-05 Lambda=-5.40726071D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01053224 RMS(Int)= 0.00015248 Iteration 2 RMS(Cart)= 0.00012642 RMS(Int)= 0.00010240 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010240 ClnCor: largest displacement from symmetrization is 9.28D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61485 0.00049 0.00000 -0.00080 -0.00079 2.61405 R2 4.00824 0.00158 0.00000 0.00022 0.00023 4.00847 R3 2.02897 0.00013 0.00000 0.00083 0.00083 2.02980 R4 2.02937 0.00030 0.00000 0.00138 0.00138 2.03074 R5 2.60828 -0.00151 0.00000 0.00423 0.00423 2.61251 R6 2.03592 -0.00104 0.00000 -0.00067 -0.00067 2.03526 R7 4.02273 0.00575 0.00000 -0.02050 -0.02051 4.00222 R8 2.02829 0.00022 0.00000 0.00105 0.00105 2.02934 R9 2.02781 0.00050 0.00000 0.00183 0.00183 2.02963 R10 2.60828 -0.00151 0.00000 0.00423 0.00423 2.61251 R11 2.02781 0.00050 0.00000 0.00183 0.00183 2.02963 R12 2.02829 0.00022 0.00000 0.00105 0.00105 2.02934 R13 2.61485 0.00049 0.00000 -0.00080 -0.00079 2.61405 R14 2.03592 -0.00104 0.00000 -0.00067 -0.00067 2.03526 R15 2.02937 0.00030 0.00000 0.00138 0.00138 2.03074 R16 2.02897 0.00013 0.00000 0.00083 0.00083 2.02980 A1 1.79897 0.00038 0.00000 0.00547 0.00544 1.80441 A2 2.09159 -0.00038 0.00000 -0.00395 -0.00399 2.08760 A3 2.07119 -0.00006 0.00000 -0.00098 -0.00104 2.07015 A4 1.75304 0.00071 0.00000 0.00493 0.00496 1.75800 A5 1.60759 -0.00006 0.00000 0.00776 0.00776 1.61535 A6 2.00367 -0.00008 0.00000 -0.00422 -0.00428 1.99939 A7 2.10853 0.00184 0.00000 0.00107 0.00104 2.10957 A8 2.05229 -0.00078 0.00000 -0.00011 -0.00010 2.05219 A9 2.05686 -0.00111 0.00000 -0.00193 -0.00192 2.05495 A10 1.79671 -0.00026 0.00000 0.00911 0.00907 1.80578 A11 2.09854 -0.00031 0.00000 -0.00776 -0.00800 2.09054 A12 2.07477 -0.00034 0.00000 -0.00603 -0.00641 2.06836 A13 1.75427 0.00101 0.00000 0.01068 0.01076 1.76504 A14 1.57779 0.00091 0.00000 0.02442 0.02445 1.60224 A15 2.00759 -0.00011 0.00000 -0.00693 -0.00735 2.00024 A16 1.79671 -0.00026 0.00000 0.00911 0.00907 1.80578 A17 1.57779 0.00091 0.00000 0.02442 0.02445 1.60224 A18 1.75427 0.00101 0.00000 0.01068 0.01076 1.76504 A19 2.07477 -0.00034 0.00000 -0.00603 -0.00641 2.06836 A20 2.09854 -0.00031 0.00000 -0.00776 -0.00800 2.09054 A21 2.00759 -0.00011 0.00000 -0.00693 -0.00735 2.00024 A22 2.10853 0.00184 0.00000 0.00107 0.00104 2.10957 A23 2.05686 -0.00111 0.00000 -0.00193 -0.00192 2.05495 A24 2.05229 -0.00078 0.00000 -0.00011 -0.00010 2.05219 A25 1.79897 0.00038 0.00000 0.00547 0.00544 1.80441 A26 1.60759 -0.00006 0.00000 0.00776 0.00776 1.61535 A27 1.75304 0.00071 0.00000 0.00493 0.00496 1.75800 A28 2.07119 -0.00006 0.00000 -0.00098 -0.00104 2.07015 A29 2.09159 -0.00038 0.00000 -0.00395 -0.00399 2.08760 A30 2.00367 -0.00008 0.00000 -0.00422 -0.00428 1.99939 D1 1.15248 -0.00091 0.00000 -0.01630 -0.01631 1.13617 D2 -1.60009 -0.00049 0.00000 -0.01311 -0.01311 -1.61320 D3 3.07839 0.00006 0.00000 -0.00818 -0.00821 3.07018 D4 0.32582 0.00048 0.00000 -0.00500 -0.00502 0.32081 D5 -0.58917 -0.00104 0.00000 -0.02843 -0.02843 -0.61760 D6 2.94144 -0.00063 0.00000 -0.02525 -0.02523 2.91621 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09604 0.00002 0.00000 -0.00220 -0.00221 -2.09825 D9 2.16784 0.00002 0.00000 -0.00024 -0.00024 2.16760 D10 -2.16784 -0.00002 0.00000 0.00024 0.00024 -2.16760 D11 2.01930 0.00000 0.00000 -0.00196 -0.00196 2.01734 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09604 -0.00002 0.00000 0.00220 0.00221 2.09825 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01930 0.00000 0.00000 0.00196 0.00196 -2.01734 D16 -1.15131 0.00124 0.00000 0.01440 0.01443 -1.13688 D17 -3.08037 0.00031 0.00000 -0.00177 -0.00165 -3.08202 D18 0.55484 0.00206 0.00000 0.04678 0.04668 0.60152 D19 1.60028 0.00090 0.00000 0.01160 0.01162 1.61190 D20 -0.32879 -0.00004 0.00000 -0.00456 -0.00446 -0.33325 D21 -2.97676 0.00171 0.00000 0.04399 0.04387 -2.93289 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09107 -0.00014 0.00000 0.00160 0.00165 2.09272 D24 -2.17509 0.00003 0.00000 0.00066 0.00074 -2.17436 D25 2.17509 -0.00003 0.00000 -0.00066 -0.00074 2.17436 D26 -2.01702 -0.00017 0.00000 0.00094 0.00091 -2.01611 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09107 0.00014 0.00000 -0.00160 -0.00165 -2.09272 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01702 0.00017 0.00000 -0.00094 -0.00091 2.01611 D31 1.15131 -0.00124 0.00000 -0.01440 -0.01443 1.13688 D32 -1.60028 -0.00090 0.00000 -0.01160 -0.01162 -1.61190 D33 -0.55484 -0.00206 0.00000 -0.04678 -0.04668 -0.60152 D34 2.97676 -0.00171 0.00000 -0.04399 -0.04387 2.93289 D35 3.08037 -0.00031 0.00000 0.00177 0.00165 3.08202 D36 0.32879 0.00004 0.00000 0.00456 0.00446 0.33325 D37 -1.15248 0.00091 0.00000 0.01630 0.01631 -1.13617 D38 0.58917 0.00104 0.00000 0.02843 0.02843 0.61760 D39 -3.07839 -0.00006 0.00000 0.00818 0.00821 -3.07018 D40 1.60009 0.00049 0.00000 0.01311 0.01311 1.61320 D41 -2.94144 0.00063 0.00000 0.02525 0.02523 -2.91621 D42 -0.32582 -0.00048 0.00000 0.00500 0.00502 -0.32081 Item Value Threshold Converged? Maximum Force 0.005752 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.038685 0.001800 NO RMS Displacement 0.010555 0.001200 NO Predicted change in Energy=-2.492602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467709 2.257914 0.660271 2 6 0 -1.820580 0.945564 0.401947 3 6 0 -0.919030 -0.083569 0.600314 4 6 0 0.596493 0.306608 -0.826704 5 6 0 0.155607 1.454341 -1.458832 6 6 0 0.050182 2.648701 -0.768975 7 1 0 -2.160683 3.047625 0.436925 8 1 0 -2.635524 0.773464 -0.280843 9 1 0 -0.437782 1.339281 -2.350238 10 1 0 0.776467 2.869462 -0.008325 11 1 0 -0.356697 3.512068 -1.261709 12 1 0 -0.809930 2.461039 1.485427 13 1 0 -1.192635 -1.089455 0.342342 14 1 0 -0.221352 -0.004356 1.413038 15 1 0 1.342500 0.398264 -0.059485 16 1 0 0.619543 -0.622903 -1.364006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383298 0.000000 3 C 2.405657 1.382482 0.000000 4 C 3.206185 2.785694 2.117883 0.000000 5 C 2.787738 2.761642 2.785694 1.382482 0.000000 6 C 2.121191 2.787738 3.206185 2.405657 1.383298 7 H 1.074123 2.129684 3.372355 4.088026 3.390818 8 H 2.110232 1.077011 2.111230 3.310869 3.105103 9 H 3.311767 3.105103 3.310869 2.111230 1.077011 10 H 2.420193 3.257969 3.459125 2.696360 2.119435 11 H 2.549756 3.390818 4.088026 3.372355 2.129684 12 H 1.074623 2.119435 2.696360 3.459125 3.257969 13 H 3.373667 2.130533 1.073879 2.552771 3.396010 14 H 2.690340 2.117117 1.074035 2.404582 3.243075 15 H 3.445812 3.243075 2.404582 1.074035 2.117117 16 H 4.093095 3.396010 2.552771 1.073879 2.130533 6 7 8 9 10 6 C 0.000000 7 H 2.549756 0.000000 8 H 3.311767 2.431558 0.000000 9 H 2.110232 3.695281 3.071256 0.000000 10 H 1.074623 2.976044 4.013621 3.049658 0.000000 11 H 1.074123 2.520998 3.695281 2.431558 1.807754 12 H 2.420193 1.807754 3.049658 4.013621 2.216925 13 H 4.093095 4.249882 2.437367 3.703856 4.435466 14 H 3.445812 3.745449 3.049994 4.001806 3.357789 15 H 2.690340 4.420162 4.001806 3.049994 2.535711 16 H 3.373667 4.944268 3.703856 2.437367 3.749548 11 12 13 14 15 11 H 0.000000 12 H 2.976044 0.000000 13 H 4.944268 3.749548 0.000000 14 H 4.420162 2.535711 1.807546 0.000000 15 H 3.745449 3.357789 2.966763 2.185420 0.000000 16 H 4.249882 4.435466 2.532446 2.966763 1.807546 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180892 1.202802 1.060595 2 6 0 -0.421198 -0.000716 1.380821 3 6 0 0.180892 -1.202855 1.058942 4 6 0 0.180892 -1.202855 -1.058942 5 6 0 -0.421198 -0.000716 -1.380821 6 6 0 0.180892 1.202802 -1.060595 7 1 0 -0.334424 2.123795 1.260499 8 1 0 -1.487025 0.000522 1.535628 9 1 0 -1.487025 0.000522 -1.535628 10 1 0 1.252279 1.271016 -1.108463 11 1 0 -0.334424 2.123795 -1.260499 12 1 0 1.252279 1.271016 1.108463 13 1 0 -0.326958 -2.126076 1.266223 14 1 0 1.252616 -1.264647 1.092710 15 1 0 1.252616 -1.264647 -1.092710 16 1 0 -0.326958 -2.126076 -1.266223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458848 3.8060212 2.4080684 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4556915085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602611333 A.U. after 11 cycles Convg = 0.3239D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002014668 -0.000340718 -0.000071393 2 6 0.001259921 0.000686157 0.001312737 3 6 -0.002190605 -0.000556350 0.000450977 4 6 0.000634412 0.000170962 -0.002209060 5 6 0.001054583 0.000633292 0.001506083 6 6 0.000069586 0.000195881 -0.002033927 7 1 -0.000154330 -0.000100100 0.000151821 8 1 0.000119258 -0.000211417 0.000944225 9 1 0.000963395 0.000005909 0.000149385 10 1 -0.000535222 -0.000125004 0.000472521 11 1 0.000176518 -0.000014922 -0.000159706 12 1 0.000501527 0.000141911 -0.000503683 13 1 -0.000084261 -0.000038587 -0.000300057 14 1 0.000005520 -0.000239370 0.000423646 15 1 0.000471507 -0.000119400 -0.000015128 16 1 -0.000277142 -0.000088245 -0.000118440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209060 RMS 0.000794286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002224128 RMS 0.000541225 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 --- -0.23094 0.00587 0.01400 0.01430 0.02002 Eigenvalues --- 0.02403 0.04141 0.04850 0.05296 0.06146 Eigenvalues --- 0.06224 0.06452 0.06503 0.06627 0.07147 Eigenvalues --- 0.07875 0.08176 0.08252 0.08300 0.08633 Eigenvalues --- 0.09731 0.09947 0.14846 0.14848 0.15940 Eigenvalues --- 0.16080 0.19188 0.31026 0.34418 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34445 Eigenvalues --- 0.34468 0.34599 0.38463 0.38653 0.40647 Eigenvalues --- 0.41545 0.505011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.58546 -0.56516 -0.16778 -0.16778 0.16759 R10 D35 D17 D36 D20 1 0.16759 0.14412 -0.14412 0.13784 -0.13784 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05306 -0.16778 -0.00038 -0.23094 2 R2 -0.58339 0.58546 0.00000 0.00587 3 R3 0.00404 0.00491 0.00000 0.01400 4 R4 0.00296 0.00464 0.00082 0.01430 5 R5 -0.05325 0.16759 0.00000 0.02002 6 R6 -0.00004 -0.02271 0.00013 0.02403 7 R7 0.58160 -0.56516 0.00000 0.04141 8 R8 -0.00414 0.00606 0.00076 0.04850 9 R9 -0.00306 0.00258 0.00000 0.05296 10 R10 -0.05325 0.16759 -0.00014 0.06146 11 R11 -0.00306 0.00258 0.00000 0.06224 12 R12 -0.00414 0.00606 0.00000 0.06452 13 R13 0.05306 -0.16778 -0.00033 0.06503 14 R14 -0.00004 -0.02271 0.00000 0.06627 15 R15 0.00296 0.00464 0.00036 0.07147 16 R16 0.00404 0.00491 0.00000 0.07875 17 A1 0.11030 -0.11409 -0.00014 0.08176 18 A2 -0.04443 0.03632 0.00000 0.08252 19 A3 -0.01606 0.02699 -0.00059 0.08300 20 A4 0.04266 -0.01101 0.00000 0.08633 21 A5 0.00043 -0.01864 0.00007 0.09731 22 A6 -0.02180 0.01380 -0.00032 0.09947 23 A7 -0.00019 0.04598 -0.00004 0.14846 24 A8 -0.00691 -0.02848 0.00000 0.14848 25 A9 0.00690 -0.01286 0.00000 0.15940 26 A10 -0.10915 0.08160 -0.00021 0.16080 27 A11 0.04496 -0.03086 0.00000 0.19188 28 A12 0.01518 -0.02122 0.00225 0.31026 29 A13 -0.04238 0.03386 0.00045 0.34418 30 A14 -0.00175 -0.00025 0.00000 0.34436 31 A15 0.02145 -0.00935 0.00000 0.34436 32 A16 -0.10915 0.08160 -0.00014 0.34437 33 A17 -0.00175 -0.00025 0.00000 0.34440 34 A18 -0.04238 0.03386 0.00000 0.34440 35 A19 0.01518 -0.02122 -0.00001 0.34445 36 A20 0.04496 -0.03086 -0.00013 0.34468 37 A21 0.02145 -0.00935 0.00000 0.34599 38 A22 -0.00019 0.04598 0.00000 0.38463 39 A23 0.00690 -0.01286 -0.00229 0.38653 40 A24 -0.00691 -0.02848 0.00000 0.40647 41 A25 0.11030 -0.11409 0.00001 0.41545 42 A26 0.00043 -0.01864 -0.00361 0.50501 43 A27 0.04266 -0.01101 0.000001000.00000 44 A28 -0.01606 0.02699 0.000001000.00000 45 A29 -0.04443 0.03632 0.000001000.00000 46 A30 -0.02180 0.01380 0.000001000.00000 47 D1 0.05538 -0.04181 0.000001000.00000 48 D2 0.05443 -0.05143 0.000001000.00000 49 D3 0.16452 -0.11808 0.000001000.00000 50 D4 0.16357 -0.12770 0.000001000.00000 51 D5 -0.00567 0.03942 0.000001000.00000 52 D6 -0.00661 0.02980 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00433 -0.00090 0.000001000.00000 55 D9 0.01200 -0.00922 0.000001000.00000 56 D10 -0.01200 0.00922 0.000001000.00000 57 D11 -0.01632 0.00832 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00433 0.00090 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01632 -0.00832 0.000001000.00000 62 D16 0.05755 -0.05886 0.000001000.00000 63 D17 0.16618 -0.14412 0.000001000.00000 64 D18 -0.00400 -0.01800 0.000001000.00000 65 D19 0.05550 -0.05259 0.000001000.00000 66 D20 0.16413 -0.13784 0.000001000.00000 67 D21 -0.00605 -0.01173 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00368 -0.00800 0.000001000.00000 70 D24 0.01249 -0.01331 0.000001000.00000 71 D25 -0.01249 0.01331 0.000001000.00000 72 D26 -0.01617 0.00531 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00368 0.00800 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01617 -0.00531 0.000001000.00000 77 D31 -0.05755 0.05886 0.000001000.00000 78 D32 -0.05550 0.05259 0.000001000.00000 79 D33 0.00400 0.01800 0.000001000.00000 80 D34 0.00605 0.01173 0.000001000.00000 81 D35 -0.16618 0.14412 0.000001000.00000 82 D36 -0.16413 0.13784 0.000001000.00000 83 D37 -0.05538 0.04181 0.000001000.00000 84 D38 0.00567 -0.03942 0.000001000.00000 85 D39 -0.16452 0.11808 0.000001000.00000 86 D40 -0.05443 0.05143 0.000001000.00000 87 D41 0.00661 -0.02980 0.000001000.00000 88 D42 -0.16357 0.12770 0.000001000.00000 RFO step: Lambda0=6.109257669D-07 Lambda=-1.25011640D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00752702 RMS(Int)= 0.00003948 Iteration 2 RMS(Cart)= 0.00004425 RMS(Int)= 0.00001303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001303 ClnCor: largest displacement from symmetrization is 9.75D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61405 -0.00048 0.00000 -0.00054 -0.00054 2.61352 R2 4.00847 0.00135 0.00000 -0.00474 -0.00474 4.00373 R3 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 R4 2.03074 -0.00005 0.00000 0.00002 0.00002 2.03076 R5 2.61251 -0.00026 0.00000 0.00222 0.00222 2.61473 R6 2.03526 -0.00066 0.00000 -0.00063 -0.00063 2.03462 R7 4.00222 0.00222 0.00000 -0.01230 -0.01231 3.98991 R8 2.02934 0.00013 0.00000 0.00069 0.00069 2.03003 R9 2.02963 0.00031 0.00000 0.00141 0.00141 2.03104 R10 2.61251 -0.00026 0.00000 0.00222 0.00222 2.61473 R11 2.02963 0.00031 0.00000 0.00141 0.00141 2.03104 R12 2.02934 0.00013 0.00000 0.00069 0.00069 2.03003 R13 2.61405 -0.00048 0.00000 -0.00054 -0.00054 2.61352 R14 2.03526 -0.00066 0.00000 -0.00063 -0.00063 2.03462 R15 2.03074 -0.00005 0.00000 0.00002 0.00002 2.03076 R16 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 A1 1.80441 0.00006 0.00000 0.00336 0.00332 1.80773 A2 2.08760 -0.00014 0.00000 -0.00021 -0.00022 2.08738 A3 2.07015 0.00021 0.00000 0.00109 0.00110 2.07126 A4 1.75800 0.00053 0.00000 0.00397 0.00398 1.76198 A5 1.61535 -0.00086 0.00000 -0.00906 -0.00904 1.60631 A6 1.99939 0.00006 0.00000 -0.00024 -0.00024 1.99916 A7 2.10957 0.00166 0.00000 0.00512 0.00510 2.11467 A8 2.05219 -0.00074 0.00000 -0.00115 -0.00114 2.05105 A9 2.05495 -0.00091 0.00000 -0.00357 -0.00356 2.05139 A10 1.80578 -0.00013 0.00000 0.00460 0.00456 1.81034 A11 2.09054 -0.00014 0.00000 -0.00419 -0.00420 2.08634 A12 2.06836 0.00012 0.00000 0.00107 0.00104 2.06940 A13 1.76504 0.00045 0.00000 0.00116 0.00119 1.76623 A14 1.60224 -0.00027 0.00000 0.00526 0.00525 1.60749 A15 2.00024 0.00000 0.00000 -0.00249 -0.00251 1.99773 A16 1.80578 -0.00013 0.00000 0.00460 0.00456 1.81034 A17 1.60224 -0.00027 0.00000 0.00526 0.00525 1.60749 A18 1.76504 0.00045 0.00000 0.00116 0.00119 1.76623 A19 2.06836 0.00012 0.00000 0.00107 0.00104 2.06940 A20 2.09054 -0.00014 0.00000 -0.00419 -0.00420 2.08634 A21 2.00024 0.00000 0.00000 -0.00249 -0.00251 1.99773 A22 2.10957 0.00166 0.00000 0.00512 0.00510 2.11467 A23 2.05495 -0.00091 0.00000 -0.00357 -0.00356 2.05139 A24 2.05219 -0.00074 0.00000 -0.00115 -0.00114 2.05105 A25 1.80441 0.00006 0.00000 0.00336 0.00332 1.80773 A26 1.61535 -0.00086 0.00000 -0.00906 -0.00904 1.60631 A27 1.75800 0.00053 0.00000 0.00397 0.00398 1.76198 A28 2.07015 0.00021 0.00000 0.00109 0.00110 2.07126 A29 2.08760 -0.00014 0.00000 -0.00021 -0.00022 2.08738 A30 1.99939 0.00006 0.00000 -0.00024 -0.00024 1.99916 D1 1.13617 -0.00078 0.00000 -0.01125 -0.01126 1.12491 D2 -1.61320 -0.00058 0.00000 -0.01157 -0.01157 -1.62477 D3 3.07018 -0.00014 0.00000 -0.00407 -0.00408 3.06610 D4 0.32081 0.00006 0.00000 -0.00438 -0.00439 0.31642 D5 -0.61760 0.00014 0.00000 -0.00286 -0.00286 -0.62046 D6 2.91621 0.00034 0.00000 -0.00318 -0.00317 2.91305 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09825 0.00003 0.00000 0.00095 0.00095 -2.09730 D9 2.16760 0.00009 0.00000 0.00273 0.00274 2.17034 D10 -2.16760 -0.00009 0.00000 -0.00273 -0.00274 -2.17034 D11 2.01734 -0.00007 0.00000 -0.00179 -0.00179 2.01554 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09825 -0.00003 0.00000 -0.00095 -0.00095 2.09730 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01734 0.00007 0.00000 0.00179 0.00179 -2.01554 D16 -1.13688 0.00088 0.00000 0.01062 0.01064 -1.12624 D17 -3.08202 0.00047 0.00000 0.00794 0.00796 -3.07406 D18 0.60152 0.00052 0.00000 0.01994 0.01994 0.62146 D19 1.61190 0.00071 0.00000 0.01147 0.01147 1.62336 D20 -0.33325 0.00031 0.00000 0.00878 0.00879 -0.32446 D21 -2.93289 0.00035 0.00000 0.02078 0.02077 -2.91212 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09272 0.00002 0.00000 0.00347 0.00348 2.09619 D24 -2.17436 0.00001 0.00000 0.00228 0.00228 -2.17208 D25 2.17436 -0.00001 0.00000 -0.00228 -0.00228 2.17208 D26 -2.01611 0.00001 0.00000 0.00119 0.00119 -2.01492 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09272 -0.00002 0.00000 -0.00347 -0.00348 -2.09619 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01611 -0.00001 0.00000 -0.00119 -0.00119 2.01492 D31 1.13688 -0.00088 0.00000 -0.01062 -0.01064 1.12624 D32 -1.61190 -0.00071 0.00000 -0.01147 -0.01147 -1.62336 D33 -0.60152 -0.00052 0.00000 -0.01994 -0.01994 -0.62146 D34 2.93289 -0.00035 0.00000 -0.02078 -0.02077 2.91212 D35 3.08202 -0.00047 0.00000 -0.00794 -0.00796 3.07406 D36 0.33325 -0.00031 0.00000 -0.00878 -0.00879 0.32446 D37 -1.13617 0.00078 0.00000 0.01125 0.01126 -1.12491 D38 0.61760 -0.00014 0.00000 0.00286 0.00286 0.62046 D39 -3.07018 0.00014 0.00000 0.00407 0.00408 -3.06610 D40 1.61320 0.00058 0.00000 0.01157 0.01157 1.62477 D41 -2.91621 -0.00034 0.00000 0.00318 0.00317 -2.91305 D42 -0.32081 -0.00006 0.00000 0.00438 0.00439 -0.31642 Item Value Threshold Converged? Maximum Force 0.002224 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.030536 0.001800 NO RMS Displacement 0.007532 0.001200 NO Predicted change in Energy=-6.257963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468630 2.260466 0.658131 2 6 0 -1.819426 0.946266 0.408037 3 6 0 -0.916186 -0.084501 0.598246 4 6 0 0.594677 0.304476 -0.824383 5 6 0 0.161267 1.456203 -1.456985 6 6 0 0.047467 2.650791 -0.769427 7 1 0 -2.165592 3.047130 0.435976 8 1 0 -2.641076 0.770216 -0.265113 9 1 0 -0.421623 1.341622 -2.354951 10 1 0 0.765744 2.874520 -0.002057 11 1 0 -0.357362 3.512665 -1.266654 12 1 0 -0.804960 2.470136 1.476919 13 1 0 -1.195405 -1.088344 0.336835 14 1 0 -0.220663 -0.014299 1.414622 15 1 0 1.346633 0.389207 -0.061144 16 1 0 0.614007 -0.622504 -1.366908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383013 0.000000 3 C 2.409907 1.383656 0.000000 4 C 3.206396 2.785435 2.111370 0.000000 5 C 2.788748 2.767939 2.785435 1.383656 0.000000 6 C 2.118684 2.788748 3.206396 2.409907 1.383013 7 H 1.074220 2.129375 3.375568 4.090200 3.395383 8 H 2.108994 1.076677 2.109781 3.316594 3.121580 9 H 3.319512 3.121580 3.316594 2.109781 1.076677 10 H 2.409427 3.251069 3.456162 2.703814 2.119866 11 H 2.551022 3.395383 4.090200 3.375568 2.129375 12 H 1.074632 2.119866 2.703814 3.456162 3.251069 13 H 3.375264 2.129345 1.074244 2.548091 3.396037 14 H 2.702639 2.119421 1.074779 2.404068 3.248750 15 H 3.456106 3.248750 2.404068 1.074779 2.119421 16 H 4.092637 3.396037 2.548091 1.074244 2.129345 6 7 8 9 10 6 C 0.000000 7 H 2.551022 0.000000 8 H 3.319512 2.429392 0.000000 9 H 2.108994 3.706678 3.101596 0.000000 10 H 1.074632 2.968906 4.012944 3.048890 0.000000 11 H 1.074220 2.526929 3.706678 2.429392 1.807707 12 H 2.409427 1.807707 3.048890 4.012944 2.194997 13 H 4.092637 4.248910 2.430340 3.707990 4.434551 14 H 3.456106 3.756707 3.048831 4.011059 3.365302 15 H 2.702639 4.432539 4.011059 3.048831 2.552980 16 H 3.375264 4.943964 3.707990 2.430340 3.756996 11 12 13 14 15 11 H 0.000000 12 H 2.968906 0.000000 13 H 4.943964 3.756996 0.000000 14 H 4.432539 2.552980 1.807019 0.000000 15 H 3.756707 3.365302 2.967069 2.190233 0.000000 16 H 4.248910 4.434551 2.528581 2.967069 1.807019 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373424 1.159558 1.059342 2 6 0 -0.373424 -0.184816 1.383970 3 6 0 0.694825 -1.000646 1.055685 4 6 0 0.694825 -1.000646 -1.055685 5 6 0 -0.373424 -0.184816 -1.383970 6 6 0 -0.373424 1.159558 -1.059342 7 1 0 -1.244131 1.754664 1.263464 8 1 0 -1.326915 -0.656255 1.550798 9 1 0 -1.326915 -0.656255 -1.550798 10 1 0 0.555087 1.699231 -1.097498 11 1 0 -1.244131 1.754664 -1.263464 12 1 0 0.555087 1.699231 1.097498 13 1 0 0.641171 -2.053074 1.264290 14 1 0 1.686923 -0.589141 1.095116 15 1 0 1.686923 -0.589141 -1.095116 16 1 0 0.641171 -2.053074 -1.264290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390941 3.8094144 2.4038616 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3918333308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602690550 A.U. after 14 cycles Convg = 0.1368D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002445874 -0.001381852 0.001158753 2 6 0.000850472 0.001325430 0.000706912 3 6 -0.001117516 -0.000539199 0.000749544 4 6 0.000891918 -0.000021862 -0.001142540 5 6 0.000311702 0.001186721 0.001214218 6 6 0.001540743 -0.000355483 -0.002595046 7 1 -0.000079739 -0.000162776 0.000072232 8 1 0.000063679 -0.000024273 0.000400728 9 1 0.000391291 0.000060072 0.000092248 10 1 -0.000348418 -0.000142971 0.000175758 11 1 0.000114495 -0.000112770 -0.000110660 12 1 0.000215586 0.000002234 -0.000355309 13 1 -0.000080055 0.000086187 -0.000063984 14 1 -0.000057820 0.000011672 -0.000172442 15 1 -0.000167971 -0.000016687 -0.000068723 16 1 -0.000082494 0.000085559 -0.000061687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595046 RMS 0.000783764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002314689 RMS 0.000412321 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23366 0.00587 0.01392 0.01646 0.01999 Eigenvalues --- 0.02657 0.04134 0.04509 0.05295 0.06098 Eigenvalues --- 0.06222 0.06448 0.06602 0.06646 0.07201 Eigenvalues --- 0.07866 0.08198 0.08272 0.08324 0.08654 Eigenvalues --- 0.09778 0.09972 0.14863 0.14864 0.15994 Eigenvalues --- 0.16146 0.19254 0.30466 0.34422 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34440 0.34447 Eigenvalues --- 0.34469 0.34599 0.38267 0.38466 0.40672 Eigenvalues --- 0.41605 0.494331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.58168 -0.57389 -0.17030 -0.17030 0.16908 R10 D35 D17 D4 D42 1 0.16908 0.13424 -0.13424 -0.13068 0.13068 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05296 -0.17030 0.00114 -0.23366 2 R2 -0.58400 0.58168 0.00000 0.00587 3 R3 0.00403 0.00481 0.00000 0.01392 4 R4 0.00295 0.00426 0.00054 0.01646 5 R5 -0.05318 0.16908 0.00000 0.01999 6 R6 -0.00005 -0.02297 0.00007 0.02657 7 R7 0.58177 -0.57389 0.00000 0.04134 8 R8 -0.00416 0.00642 0.00062 0.04509 9 R9 -0.00307 0.00302 0.00000 0.05295 10 R10 -0.05318 0.16908 -0.00021 0.06098 11 R11 -0.00307 0.00302 0.00000 0.06222 12 R12 -0.00416 0.00642 0.00000 0.06448 13 R13 0.05296 -0.17030 0.00023 0.06602 14 R14 -0.00005 -0.02297 0.00000 0.06646 15 R15 0.00295 0.00426 -0.00005 0.07201 16 R16 0.00403 0.00481 0.00000 0.07866 17 A1 0.11048 -0.10889 0.00007 0.08198 18 A2 -0.04492 0.03528 0.00000 0.08272 19 A3 -0.01557 0.02712 0.00024 0.08324 20 A4 0.04285 -0.00559 0.00000 0.08654 21 A5 -0.00007 -0.02633 0.00052 0.09778 22 A6 -0.02157 0.01274 -0.00007 0.09972 23 A7 -0.00015 0.04970 0.00006 0.14863 24 A8 -0.00673 -0.02932 0.00000 0.14864 25 A9 0.00666 -0.01563 0.00000 0.15994 26 A10 -0.10911 0.08703 -0.00092 0.16146 27 A11 0.04551 -0.03568 0.00000 0.19254 28 A12 0.01606 -0.02144 0.00142 0.30466 29 A13 -0.04306 0.03629 -0.00013 0.34422 30 A14 -0.00135 0.00501 0.00000 0.34436 31 A15 0.02190 -0.01249 0.00000 0.34436 32 A16 -0.10911 0.08703 -0.00007 0.34438 33 A17 -0.00135 0.00501 0.00000 0.34440 34 A18 -0.04306 0.03629 0.00000 0.34440 35 A19 0.01606 -0.02144 -0.00016 0.34447 36 A20 0.04551 -0.03568 -0.00020 0.34469 37 A21 0.02190 -0.01249 0.00000 0.34599 38 A22 -0.00015 0.04970 -0.00104 0.38267 39 A23 0.00666 -0.01563 0.00000 0.38466 40 A24 -0.00673 -0.02932 0.00000 0.40672 41 A25 0.11048 -0.10889 -0.00092 0.41605 42 A26 -0.00007 -0.02633 -0.00277 0.49433 43 A27 0.04285 -0.00559 0.000001000.00000 44 A28 -0.01557 0.02712 0.000001000.00000 45 A29 -0.04492 0.03528 0.000001000.00000 46 A30 -0.02157 0.01274 0.000001000.00000 47 D1 0.05452 -0.05478 0.000001000.00000 48 D2 0.05374 -0.06407 0.000001000.00000 49 D3 0.16406 -0.12139 0.000001000.00000 50 D4 0.16328 -0.13068 0.000001000.00000 51 D5 -0.00614 0.03239 0.000001000.00000 52 D6 -0.00692 0.02310 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00377 -0.00068 0.000001000.00000 55 D9 0.01276 -0.00694 0.000001000.00000 56 D10 -0.01276 0.00694 0.000001000.00000 57 D11 -0.01653 0.00626 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00377 0.00068 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01653 -0.00626 0.000001000.00000 62 D16 0.05724 -0.04485 0.000001000.00000 63 D17 0.16589 -0.13424 0.000001000.00000 64 D18 -0.00394 0.00564 0.000001000.00000 65 D19 0.05514 -0.03850 0.000001000.00000 66 D20 0.16379 -0.12789 0.000001000.00000 67 D21 -0.00604 0.01199 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00370 -0.00489 0.000001000.00000 70 D24 0.01269 -0.01165 0.000001000.00000 71 D25 -0.01269 0.01165 0.000001000.00000 72 D26 -0.01639 0.00677 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00370 0.00489 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01639 -0.00677 0.000001000.00000 77 D31 -0.05724 0.04485 0.000001000.00000 78 D32 -0.05514 0.03850 0.000001000.00000 79 D33 0.00394 -0.00564 0.000001000.00000 80 D34 0.00604 -0.01199 0.000001000.00000 81 D35 -0.16589 0.13424 0.000001000.00000 82 D36 -0.16379 0.12789 0.000001000.00000 83 D37 -0.05452 0.05478 0.000001000.00000 84 D38 0.00614 -0.03239 0.000001000.00000 85 D39 -0.16406 0.12139 0.000001000.00000 86 D40 -0.05374 0.06407 0.000001000.00000 87 D41 0.00692 -0.02310 0.000001000.00000 88 D42 -0.16328 0.13068 0.000001000.00000 RFO step: Lambda0=5.583206475D-06 Lambda=-6.41217730D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00449646 RMS(Int)= 0.00000999 Iteration 2 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61352 -0.00135 0.00000 -0.00187 -0.00187 2.61165 R2 4.00373 0.00231 0.00000 0.00836 0.00836 4.01209 R3 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R4 2.03076 -0.00014 0.00000 -0.00055 -0.00055 2.03021 R5 2.61473 -0.00009 0.00000 -0.00012 -0.00012 2.61461 R6 2.03462 -0.00030 0.00000 0.00083 0.00083 2.03545 R7 3.98991 0.00139 0.00000 0.00962 0.00962 3.99953 R8 2.03003 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R9 2.03104 -0.00017 0.00000 -0.00047 -0.00047 2.03057 R10 2.61473 -0.00009 0.00000 -0.00012 -0.00012 2.61461 R11 2.03104 -0.00017 0.00000 -0.00047 -0.00047 2.03057 R12 2.03003 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R13 2.61352 -0.00135 0.00000 -0.00187 -0.00187 2.61165 R14 2.03462 -0.00030 0.00000 0.00083 0.00083 2.03545 R15 2.03076 -0.00014 0.00000 -0.00055 -0.00055 2.03021 R16 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 A1 1.80773 -0.00003 0.00000 0.00145 0.00145 1.80918 A2 2.08738 -0.00010 0.00000 -0.00040 -0.00040 2.08698 A3 2.07126 0.00010 0.00000 0.00023 0.00023 2.07149 A4 1.76198 0.00034 0.00000 0.00277 0.00277 1.76475 A5 1.60631 -0.00046 0.00000 -0.00414 -0.00414 1.60217 A6 1.99916 0.00007 0.00000 0.00001 0.00001 1.99917 A7 2.11467 0.00070 0.00000 -0.00012 -0.00012 2.11455 A8 2.05105 -0.00034 0.00000 0.00145 0.00145 2.05249 A9 2.05139 -0.00035 0.00000 0.00012 0.00012 2.05151 A10 1.81034 0.00004 0.00000 0.00104 0.00104 1.81138 A11 2.08634 -0.00009 0.00000 -0.00232 -0.00233 2.08402 A12 2.06940 0.00004 0.00000 0.00230 0.00229 2.07170 A13 1.76623 0.00021 0.00000 -0.00382 -0.00382 1.76241 A14 1.60749 -0.00027 0.00000 0.00328 0.00327 1.61076 A15 1.99773 0.00006 0.00000 -0.00005 -0.00005 1.99768 A16 1.81034 0.00004 0.00000 0.00104 0.00104 1.81138 A17 1.60749 -0.00027 0.00000 0.00328 0.00327 1.61076 A18 1.76623 0.00021 0.00000 -0.00382 -0.00382 1.76241 A19 2.06940 0.00004 0.00000 0.00230 0.00229 2.07170 A20 2.08634 -0.00009 0.00000 -0.00232 -0.00233 2.08402 A21 1.99773 0.00006 0.00000 -0.00005 -0.00005 1.99768 A22 2.11467 0.00070 0.00000 -0.00012 -0.00012 2.11455 A23 2.05139 -0.00035 0.00000 0.00012 0.00012 2.05151 A24 2.05105 -0.00034 0.00000 0.00145 0.00145 2.05249 A25 1.80773 -0.00003 0.00000 0.00145 0.00145 1.80918 A26 1.60631 -0.00046 0.00000 -0.00414 -0.00414 1.60217 A27 1.76198 0.00034 0.00000 0.00277 0.00277 1.76475 A28 2.07126 0.00010 0.00000 0.00023 0.00023 2.07149 A29 2.08738 -0.00010 0.00000 -0.00040 -0.00040 2.08698 A30 1.99916 0.00007 0.00000 0.00001 0.00001 1.99917 D1 1.12491 -0.00042 0.00000 -0.00242 -0.00242 1.12250 D2 -1.62477 -0.00036 0.00000 -0.00657 -0.00657 -1.63134 D3 3.06610 -0.00006 0.00000 0.00187 0.00187 3.06797 D4 0.31642 0.00000 0.00000 -0.00228 -0.00229 0.31413 D5 -0.62046 0.00010 0.00000 0.00156 0.00156 -0.61890 D6 2.91305 0.00017 0.00000 -0.00259 -0.00259 2.91045 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09730 0.00003 0.00000 0.00074 0.00074 -2.09656 D9 2.17034 0.00002 0.00000 0.00132 0.00132 2.17167 D10 -2.17034 -0.00002 0.00000 -0.00132 -0.00132 -2.17167 D11 2.01554 0.00001 0.00000 -0.00058 -0.00059 2.01496 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09730 -0.00003 0.00000 -0.00074 -0.00074 2.09656 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01554 -0.00001 0.00000 0.00058 0.00059 -2.01496 D16 -1.12624 0.00039 0.00000 0.00263 0.00263 -1.12361 D17 -3.07406 0.00014 0.00000 0.00779 0.00779 -3.06627 D18 0.62146 0.00010 0.00000 0.00794 0.00795 0.62941 D19 1.62336 0.00033 0.00000 0.00707 0.00707 1.63043 D20 -0.32446 0.00008 0.00000 0.01223 0.01223 -0.31223 D21 -2.91212 0.00004 0.00000 0.01238 0.01238 -2.89973 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09619 -0.00003 0.00000 0.00359 0.00359 2.09979 D24 -2.17208 -0.00001 0.00000 0.00380 0.00380 -2.16828 D25 2.17208 0.00001 0.00000 -0.00380 -0.00380 2.16828 D26 -2.01492 -0.00002 0.00000 -0.00021 -0.00020 -2.01512 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09619 0.00003 0.00000 -0.00359 -0.00359 -2.09979 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01492 0.00002 0.00000 0.00021 0.00020 2.01512 D31 1.12624 -0.00039 0.00000 -0.00263 -0.00263 1.12361 D32 -1.62336 -0.00033 0.00000 -0.00707 -0.00707 -1.63043 D33 -0.62146 -0.00010 0.00000 -0.00794 -0.00795 -0.62941 D34 2.91212 -0.00004 0.00000 -0.01238 -0.01238 2.89973 D35 3.07406 -0.00014 0.00000 -0.00779 -0.00779 3.06627 D36 0.32446 -0.00008 0.00000 -0.01223 -0.01223 0.31223 D37 -1.12491 0.00042 0.00000 0.00242 0.00242 -1.12250 D38 0.62046 -0.00010 0.00000 -0.00156 -0.00156 0.61890 D39 -3.06610 0.00006 0.00000 -0.00187 -0.00187 -3.06797 D40 1.62477 0.00036 0.00000 0.00657 0.00657 1.63134 D41 -2.91305 -0.00017 0.00000 0.00259 0.00259 -2.91045 D42 -0.31642 0.00000 0.00000 0.00228 0.00229 -0.31413 Item Value Threshold Converged? Maximum Force 0.002315 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.017782 0.001800 NO RMS Displacement 0.004496 0.001200 NO Predicted change in Energy=-2.931236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470869 2.259913 0.658883 2 6 0 -1.821547 0.946192 0.411591 3 6 0 -0.917372 -0.083825 0.600948 4 6 0 0.597132 0.306090 -0.825111 5 6 0 0.164765 1.457576 -1.458721 6 6 0 0.048393 2.651053 -0.771654 7 1 0 -2.169487 3.045454 0.438945 8 1 0 -2.647483 0.767428 -0.256277 9 1 0 -0.412213 1.342906 -2.361008 10 1 0 0.763222 2.874524 -0.001405 11 1 0 -0.353964 3.512868 -1.270552 12 1 0 -0.804271 2.470967 1.474548 13 1 0 -1.196372 -1.086215 0.334163 14 1 0 -0.223954 -0.017844 1.419136 15 1 0 1.352000 0.387891 -0.064782 16 1 0 0.610892 -0.620928 -1.367558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382025 0.000000 3 C 2.408905 1.383590 0.000000 4 C 3.208783 2.790909 2.116459 0.000000 5 C 2.793438 2.775792 2.790909 1.383590 0.000000 6 C 2.123107 2.793438 3.208783 2.408905 1.382025 7 H 1.074018 2.128077 3.374377 4.093426 3.401651 8 H 2.109373 1.077114 2.110153 3.326248 3.135429 9 H 3.328874 3.135429 3.326248 2.110153 1.077114 10 H 2.409334 3.251163 3.455294 2.702394 2.118883 11 H 2.557360 3.401651 4.093426 3.374377 2.128077 12 H 1.074339 2.118883 2.702394 3.455294 3.251163 13 H 3.373035 2.127797 1.074152 2.549331 3.396763 14 H 2.705727 2.120570 1.074530 2.411589 3.257304 15 H 3.463631 3.257304 2.411589 1.074530 2.120570 16 H 4.091386 3.396763 2.549331 1.074152 2.127797 6 7 8 9 10 6 C 0.000000 7 H 2.557360 0.000000 8 H 3.328874 2.429243 0.000000 9 H 2.109373 3.718390 3.123699 0.000000 10 H 1.074339 2.970506 4.017178 3.048808 0.000000 11 H 1.074018 2.537121 3.718390 2.429243 1.807297 12 H 2.409334 1.807297 3.048808 4.017178 2.190509 13 H 4.091386 4.246013 2.427001 3.712073 4.431712 14 H 3.463631 3.758946 3.049124 4.022011 3.370200 15 H 2.705727 4.440411 4.022011 3.049124 2.556173 16 H 3.373035 4.943311 3.712073 2.427001 3.756031 11 12 13 14 15 11 H 0.000000 12 H 2.970506 0.000000 13 H 4.943311 3.756031 0.000000 14 H 4.440411 2.556173 1.806705 0.000000 15 H 3.758946 3.370200 2.970917 2.202331 0.000000 16 H 4.246013 4.431712 2.525580 2.970917 1.806705 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372950 1.159162 1.061553 2 6 0 -0.372950 -0.183780 1.387896 3 6 0 0.694090 -1.000522 1.058230 4 6 0 0.694090 -1.000522 -1.058230 5 6 0 -0.372950 -0.183780 -1.387896 6 6 0 -0.372950 1.159162 -1.061553 7 1 0 -1.242235 1.754987 1.268560 8 1 0 -1.325750 -0.655040 1.561850 9 1 0 -1.325750 -0.655040 -1.561850 10 1 0 0.555833 1.698078 -1.095254 11 1 0 -1.242235 1.754987 -1.268560 12 1 0 0.555833 1.698078 1.095254 13 1 0 0.635259 -2.053374 1.262790 14 1 0 1.687749 -0.593811 1.101166 15 1 0 1.687749 -0.593811 -1.101166 16 1 0 0.635259 -2.053374 -1.262790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430685 3.7929362 2.3976906 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2517139251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602721967 A.U. after 10 cycles Convg = 0.8088D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002574669 -0.000753825 0.001395196 2 6 0.000909966 0.000980200 0.000009808 3 6 -0.000856519 -0.001052231 0.000008394 4 6 0.000306190 -0.000752887 -0.001086413 5 6 -0.000270935 0.000676172 0.001121745 6 6 0.001606266 0.000322572 -0.002541574 7 1 -0.000040674 0.000073333 -0.000076544 8 1 0.000507934 0.000161825 0.000357126 9 1 0.000289462 0.000105579 0.000562840 10 1 -0.000236387 -0.000110841 0.000323730 11 1 -0.000092166 0.000060076 -0.000028059 12 1 0.000347103 0.000039381 -0.000225685 13 1 -0.000106260 -0.000110157 0.000228357 14 1 0.000368741 0.000289614 -0.000336627 15 1 -0.000409869 0.000089158 0.000396512 16 1 0.000251815 -0.000017969 -0.000108807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002574669 RMS 0.000757734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001719078 RMS 0.000360499 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23484 0.00585 0.01334 0.01390 0.01996 Eigenvalues --- 0.02835 0.04025 0.04137 0.05296 0.06220 Eigenvalues --- 0.06252 0.06446 0.06631 0.06649 0.07374 Eigenvalues --- 0.07867 0.08209 0.08277 0.08318 0.08657 Eigenvalues --- 0.09751 0.10034 0.14884 0.14886 0.16008 Eigenvalues --- 0.16308 0.19256 0.29450 0.34423 0.34436 Eigenvalues --- 0.34436 0.34439 0.34440 0.34440 0.34448 Eigenvalues --- 0.34476 0.34599 0.37857 0.38486 0.40681 Eigenvalues --- 0.41525 0.476491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.60632 -0.54979 -0.17415 -0.17415 0.17098 R5 D4 D42 D3 D39 1 0.17098 -0.14354 0.14354 -0.11682 0.11682 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05300 -0.17415 0.00164 -0.23484 2 R2 -0.58348 0.60632 0.00000 0.00585 3 R3 0.00406 0.00430 0.00031 0.01334 4 R4 0.00298 0.00315 0.00000 0.01390 5 R5 -0.05311 0.17098 0.00000 0.01996 6 R6 -0.00002 -0.02177 0.00047 0.02835 7 R7 0.58236 -0.54979 0.00018 0.04025 8 R8 -0.00413 0.00669 0.00000 0.04137 9 R9 -0.00304 0.00295 0.00000 0.05296 10 R10 -0.05311 0.17098 0.00000 0.06220 11 R11 -0.00304 0.00295 0.00012 0.06252 12 R12 -0.00413 0.00669 0.00000 0.06446 13 R13 0.05300 -0.17415 0.00005 0.06631 14 R14 -0.00002 -0.02177 0.00000 0.06649 15 R15 0.00298 0.00315 0.00021 0.07374 16 R16 0.00406 0.00430 0.00000 0.07867 17 A1 0.11019 -0.10424 -0.00004 0.08209 18 A2 -0.04521 0.03536 0.00000 0.08277 19 A3 -0.01539 0.02882 -0.00035 0.08318 20 A4 0.04287 0.00532 0.00000 0.08657 21 A5 0.00023 -0.04664 0.00004 0.09751 22 A6 -0.02150 0.01296 -0.00019 0.10034 23 A7 -0.00004 0.05520 0.00000 0.14884 24 A8 -0.00673 -0.02571 -0.00003 0.14886 25 A9 0.00666 -0.01852 0.00000 0.16008 26 A10 -0.10952 0.09122 -0.00023 0.16308 27 A11 0.04523 -0.04583 0.00000 0.19256 28 A12 0.01634 -0.01237 0.00163 0.29450 29 A13 -0.04329 0.02298 0.00006 0.34423 30 A14 -0.00075 0.02102 0.00000 0.34436 31 A15 0.02193 -0.01432 0.00000 0.34436 32 A16 -0.10952 0.09122 0.00000 0.34439 33 A17 -0.00075 0.02102 0.00000 0.34440 34 A18 -0.04329 0.02298 0.00000 0.34440 35 A19 0.01634 -0.01237 0.00000 0.34448 36 A20 0.04523 -0.04583 0.00011 0.34476 37 A21 0.02193 -0.01432 0.00000 0.34599 38 A22 -0.00004 0.05520 -0.00177 0.37857 39 A23 0.00666 -0.01852 0.00000 0.38486 40 A24 -0.00673 -0.02571 0.00000 0.40681 41 A25 0.11019 -0.10424 0.00001 0.41525 42 A26 0.00023 -0.04664 -0.00153 0.47649 43 A27 0.04287 0.00532 0.000001000.00000 44 A28 -0.01539 0.02882 0.000001000.00000 45 A29 -0.04521 0.03536 0.000001000.00000 46 A30 -0.02150 0.01296 0.000001000.00000 47 D1 0.05516 -0.06704 0.000001000.00000 48 D2 0.05405 -0.09376 0.000001000.00000 49 D3 0.16448 -0.11682 0.000001000.00000 50 D4 0.16337 -0.14354 0.000001000.00000 51 D5 -0.00566 0.04087 0.000001000.00000 52 D6 -0.00678 0.01415 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00353 0.00234 0.000001000.00000 55 D9 0.01301 -0.00081 0.000001000.00000 56 D10 -0.01301 0.00081 0.000001000.00000 57 D11 -0.01654 0.00315 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00353 -0.00234 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01654 -0.00315 0.000001000.00000 62 D16 0.05654 -0.03225 0.000001000.00000 63 D17 0.16534 -0.10264 0.000001000.00000 64 D18 -0.00455 0.04339 0.000001000.00000 65 D19 0.05480 -0.00709 0.000001000.00000 66 D20 0.16359 -0.07748 0.000001000.00000 67 D21 -0.00629 0.06855 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00390 0.01083 0.000001000.00000 70 D24 0.01255 0.00416 0.000001000.00000 71 D25 -0.01255 -0.00416 0.000001000.00000 72 D26 -0.01645 0.00666 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00390 -0.01083 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01645 -0.00666 0.000001000.00000 77 D31 -0.05654 0.03225 0.000001000.00000 78 D32 -0.05480 0.00709 0.000001000.00000 79 D33 0.00455 -0.04339 0.000001000.00000 80 D34 0.00629 -0.06855 0.000001000.00000 81 D35 -0.16534 0.10264 0.000001000.00000 82 D36 -0.16359 0.07748 0.000001000.00000 83 D37 -0.05516 0.06704 0.000001000.00000 84 D38 0.00566 -0.04087 0.000001000.00000 85 D39 -0.16448 0.11682 0.000001000.00000 86 D40 -0.05405 0.09376 0.000001000.00000 87 D41 0.00678 -0.01415 0.000001000.00000 88 D42 -0.16337 0.14354 0.000001000.00000 RFO step: Lambda0=1.141094680D-05 Lambda=-4.09594012D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207410 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 ClnCor: largest displacement from symmetrization is 1.72D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61165 -0.00058 0.00000 0.00076 0.00076 2.61241 R2 4.01209 0.00172 0.00000 0.00214 0.00214 4.01423 R3 2.02960 0.00010 0.00000 0.00016 0.00016 2.02977 R4 2.03021 0.00005 0.00000 0.00007 0.00007 2.03027 R5 2.61461 0.00032 0.00000 -0.00092 -0.00092 2.61369 R6 2.03545 -0.00064 0.00000 -0.00084 -0.00084 2.03461 R7 3.99953 0.00030 0.00000 0.01256 0.01256 4.01209 R8 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R9 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R10 2.61461 0.00032 0.00000 -0.00092 -0.00092 2.61369 R11 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R12 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R13 2.61165 -0.00058 0.00000 0.00076 0.00076 2.61241 R14 2.03545 -0.00064 0.00000 -0.00084 -0.00084 2.03461 R15 2.03021 0.00005 0.00000 0.00007 0.00007 2.03027 R16 2.02960 0.00010 0.00000 0.00016 0.00016 2.02977 A1 1.80918 -0.00031 0.00000 -0.00175 -0.00175 1.80744 A2 2.08698 0.00006 0.00000 0.00125 0.00125 2.08823 A3 2.07149 0.00010 0.00000 0.00034 0.00034 2.07182 A4 1.76475 0.00026 0.00000 0.00060 0.00060 1.76535 A5 1.60217 -0.00031 0.00000 -0.00306 -0.00306 1.59911 A6 1.99917 0.00003 0.00000 0.00055 0.00055 1.99972 A7 2.11455 0.00121 0.00000 0.00413 0.00412 2.11867 A8 2.05249 -0.00058 0.00000 -0.00023 -0.00024 2.05225 A9 2.05151 -0.00057 0.00000 -0.00098 -0.00099 2.05051 A10 1.81138 -0.00012 0.00000 -0.00365 -0.00364 1.80774 A11 2.08402 0.00005 0.00000 0.00132 0.00131 2.08532 A12 2.07170 0.00001 0.00000 0.00175 0.00173 2.07343 A13 1.76241 0.00029 0.00000 -0.00270 -0.00271 1.75970 A14 1.61076 -0.00038 0.00000 -0.00165 -0.00164 1.60912 A15 1.99768 0.00005 0.00000 0.00125 0.00124 1.99892 A16 1.81138 -0.00012 0.00000 -0.00365 -0.00364 1.80774 A17 1.61076 -0.00038 0.00000 -0.00165 -0.00164 1.60912 A18 1.76241 0.00029 0.00000 -0.00270 -0.00271 1.75970 A19 2.07170 0.00001 0.00000 0.00175 0.00173 2.07343 A20 2.08402 0.00005 0.00000 0.00132 0.00131 2.08532 A21 1.99768 0.00005 0.00000 0.00125 0.00124 1.99892 A22 2.11455 0.00121 0.00000 0.00413 0.00412 2.11867 A23 2.05151 -0.00057 0.00000 -0.00098 -0.00099 2.05051 A24 2.05249 -0.00058 0.00000 -0.00023 -0.00024 2.05225 A25 1.80918 -0.00031 0.00000 -0.00175 -0.00175 1.80744 A26 1.60217 -0.00031 0.00000 -0.00306 -0.00306 1.59911 A27 1.76475 0.00026 0.00000 0.00060 0.00060 1.76535 A28 2.07149 0.00010 0.00000 0.00034 0.00034 2.07182 A29 2.08698 0.00006 0.00000 0.00125 0.00125 2.08823 A30 1.99917 0.00003 0.00000 0.00055 0.00055 1.99972 D1 1.12250 -0.00028 0.00000 0.00379 0.00379 1.12629 D2 -1.63134 -0.00031 0.00000 -0.00433 -0.00434 -1.63567 D3 3.06797 -0.00015 0.00000 0.00391 0.00391 3.07188 D4 0.31413 -0.00018 0.00000 -0.00421 -0.00422 0.30992 D5 -0.61890 0.00024 0.00000 0.00836 0.00836 -0.61054 D6 2.91045 0.00021 0.00000 0.00023 0.00023 2.91068 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09656 0.00004 0.00000 0.00087 0.00086 -2.09570 D9 2.17167 0.00005 0.00000 0.00093 0.00093 2.17260 D10 -2.17167 -0.00005 0.00000 -0.00093 -0.00093 -2.17260 D11 2.01496 -0.00001 0.00000 -0.00007 -0.00007 2.01489 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09656 -0.00004 0.00000 -0.00087 -0.00086 2.09570 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01496 0.00001 0.00000 0.00007 0.00007 -2.01489 D16 -1.12361 0.00018 0.00000 -0.00283 -0.00283 -1.12644 D17 -3.06627 -0.00012 0.00000 0.00246 0.00246 -3.06382 D18 0.62941 -0.00034 0.00000 -0.00637 -0.00638 0.62303 D19 1.63043 0.00021 0.00000 0.00545 0.00545 1.63588 D20 -0.31223 -0.00009 0.00000 0.01074 0.01074 -0.30149 D21 -2.89973 -0.00031 0.00000 0.00191 0.00190 -2.89783 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09979 -0.00013 0.00000 0.00063 0.00063 2.10042 D24 -2.16828 -0.00013 0.00000 0.00116 0.00116 -2.16712 D25 2.16828 0.00013 0.00000 -0.00116 -0.00116 2.16712 D26 -2.01512 0.00000 0.00000 -0.00053 -0.00053 -2.01565 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09979 0.00013 0.00000 -0.00063 -0.00063 -2.10042 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01512 0.00000 0.00000 0.00053 0.00053 2.01565 D31 1.12361 -0.00018 0.00000 0.00283 0.00283 1.12644 D32 -1.63043 -0.00021 0.00000 -0.00545 -0.00545 -1.63588 D33 -0.62941 0.00034 0.00000 0.00637 0.00638 -0.62303 D34 2.89973 0.00031 0.00000 -0.00191 -0.00190 2.89783 D35 3.06627 0.00012 0.00000 -0.00246 -0.00246 3.06382 D36 0.31223 0.00009 0.00000 -0.01074 -0.01074 0.30149 D37 -1.12250 0.00028 0.00000 -0.00379 -0.00379 -1.12629 D38 0.61890 -0.00024 0.00000 -0.00836 -0.00836 0.61054 D39 -3.06797 0.00015 0.00000 -0.00391 -0.00391 -3.07188 D40 1.63134 0.00031 0.00000 0.00433 0.00434 1.63567 D41 -2.91045 -0.00021 0.00000 -0.00023 -0.00023 -2.91068 D42 -0.31413 0.00018 0.00000 0.00421 0.00422 -0.30992 Item Value Threshold Converged? Maximum Force 0.001719 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.005349 0.001800 NO RMS Displacement 0.002076 0.001200 NO Predicted change in Energy=-1.480219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471897 2.261325 0.659016 2 6 0 -1.819785 0.946564 0.411062 3 6 0 -0.919297 -0.085477 0.603383 4 6 0 0.599963 0.305663 -0.827153 5 6 0 0.164114 1.457326 -1.456979 6 6 0 0.048173 2.652673 -0.772282 7 1 0 -2.171166 3.046451 0.439236 8 1 0 -2.647129 0.766685 -0.254046 9 1 0 -0.409874 1.342674 -2.360646 10 1 0 0.760593 2.876074 0.000265 11 1 0 -0.353906 3.514312 -1.271897 12 1 0 -0.803007 2.473520 1.472551 13 1 0 -1.197683 -1.087191 0.333213 14 1 0 -0.224339 -0.020565 1.420297 15 1 0 1.353845 0.385744 -0.065722 16 1 0 0.610266 -0.621728 -1.369151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382428 0.000000 3 C 2.411626 1.383103 0.000000 4 C 3.213397 2.792689 2.123105 0.000000 5 C 2.792916 2.772419 2.792689 1.383103 0.000000 6 C 2.124237 2.792916 3.213397 2.411626 1.382428 7 H 1.074105 2.129269 3.376846 4.098148 3.402129 8 H 2.109219 1.076672 2.108736 3.329354 3.134823 9 H 3.330191 3.134823 3.329354 2.108736 1.076672 10 H 2.407463 3.248094 3.457827 2.705076 2.119479 11 H 2.558965 3.402129 4.098148 3.376846 2.129269 12 H 1.074374 2.119479 2.705076 3.457827 3.248094 13 H 3.375486 2.128199 1.074208 2.553041 3.396152 14 H 2.709792 2.121166 1.074490 2.415973 3.257878 15 H 3.468122 3.257878 2.415973 1.074490 2.121166 16 H 4.094003 3.396152 2.553041 1.074208 2.128199 6 7 8 9 10 6 C 0.000000 7 H 2.558965 0.000000 8 H 3.330191 2.429921 0.000000 9 H 2.109219 3.720799 3.126474 0.000000 10 H 1.074374 2.969332 4.015814 3.048804 0.000000 11 H 1.074105 2.539548 3.720799 2.429921 1.807719 12 H 2.407463 1.807719 3.048804 4.015814 2.185067 13 H 4.094003 4.248047 2.425412 3.712380 4.433189 14 H 3.468122 3.762872 3.048459 4.023478 3.372996 15 H 2.709792 4.445227 4.023478 3.048459 2.560868 16 H 3.375486 4.945924 3.712380 2.425412 3.759324 11 12 13 14 15 11 H 0.000000 12 H 2.969332 0.000000 13 H 4.945924 3.759324 0.000000 14 H 4.445227 2.560868 1.807440 0.000000 15 H 3.762872 3.372996 2.973043 2.205448 0.000000 16 H 4.248047 4.433189 2.526535 2.973043 1.807440 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372538 1.160784 1.062118 2 6 0 -0.372538 -0.183117 1.386210 3 6 0 0.693393 -1.002484 1.061552 4 6 0 0.693393 -1.002484 -1.061552 5 6 0 -0.372538 -0.183117 -1.386210 6 6 0 -0.372538 1.160784 -1.062118 7 1 0 -1.241235 1.757398 1.269774 8 1 0 -1.324809 -0.653289 1.563237 9 1 0 -1.324809 -0.653289 -1.563237 10 1 0 0.556825 1.698965 -1.092534 11 1 0 -1.241235 1.757398 -1.269774 12 1 0 0.556825 1.698965 1.092534 13 1 0 0.631145 -2.055745 1.263267 14 1 0 1.688166 -0.598428 1.102724 15 1 0 1.688166 -0.598428 -1.102724 16 1 0 0.631145 -2.055745 -1.263267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359446 3.7908456 2.3943170 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1613878852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602739666 A.U. after 10 cycles Convg = 0.4572D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001547311 -0.000910838 0.000870302 2 6 0.000360523 0.000360058 0.000922442 3 6 -0.001050782 -0.000313044 -0.000010996 4 6 0.000097281 -0.000017471 -0.001092012 5 6 0.000785892 0.000469571 0.000521915 6 6 0.001116721 -0.000224973 -0.001638152 7 1 -0.000054159 -0.000117639 -0.000053967 8 1 0.000369104 0.000222215 -0.000048464 9 1 -0.000114227 0.000097780 0.000406641 10 1 -0.000036615 -0.000030348 0.000035577 11 1 -0.000019717 -0.000108772 -0.000086397 12 1 0.000043192 -0.000009802 -0.000039569 13 1 -0.000214371 0.000025238 0.000357015 14 1 0.000420320 0.000312967 -0.000421010 15 1 -0.000498642 0.000076376 0.000444285 16 1 0.000342790 0.000168682 -0.000167609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638152 RMS 0.000545095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001600820 RMS 0.000300620 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22816 0.00585 0.00813 0.01394 0.01879 Eigenvalues --- 0.01989 0.04095 0.04116 0.05289 0.06233 Eigenvalues --- 0.06248 0.06436 0.06631 0.06848 0.07368 Eigenvalues --- 0.07866 0.08201 0.08273 0.08339 0.08659 Eigenvalues --- 0.09716 0.10054 0.14932 0.14942 0.15965 Eigenvalues --- 0.17067 0.19256 0.28384 0.34424 0.34436 Eigenvalues --- 0.34436 0.34439 0.34440 0.34440 0.34450 Eigenvalues --- 0.34487 0.34599 0.37241 0.38482 0.40686 Eigenvalues --- 0.41567 0.472091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.64527 -0.50223 -0.17471 -0.17471 0.16983 R5 D4 D42 A25 A1 1 0.16983 -0.15413 0.15413 -0.11715 -0.11715 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05309 -0.17471 0.00097 -0.22816 2 R2 -0.58270 0.64527 0.00000 0.00585 3 R3 0.00411 0.00379 0.00050 0.00813 4 R4 0.00302 0.00247 0.00000 0.01394 5 R5 -0.05303 0.16983 -0.00044 0.01879 6 R6 0.00001 -0.02107 0.00000 0.01989 7 R7 0.58326 -0.50223 0.00009 0.04095 8 R8 -0.00408 0.00645 0.00000 0.04116 9 R9 -0.00299 0.00241 0.00000 0.05289 10 R10 -0.05303 0.16983 0.00000 0.06233 11 R11 -0.00299 0.00241 -0.00006 0.06248 12 R12 -0.00408 0.00645 0.00000 0.06436 13 R13 0.05309 -0.17471 0.00000 0.06631 14 R14 0.00001 -0.02107 -0.00020 0.06848 15 R15 0.00302 0.00247 -0.00011 0.07368 16 R16 0.00411 0.00379 0.00000 0.07866 17 A1 0.10966 -0.11715 -0.00017 0.08201 18 A2 -0.04503 0.04174 0.00000 0.08273 19 A3 -0.01505 0.03181 0.00029 0.08339 20 A4 0.04292 -0.00012 0.00000 0.08659 21 A5 0.00062 -0.05827 0.00008 0.09716 22 A6 -0.02129 0.01855 0.00009 0.10054 23 A7 0.00009 0.06036 0.00000 0.14932 24 A8 -0.00675 -0.02321 -0.00004 0.14942 25 A9 0.00672 -0.01841 0.00000 0.15965 26 A10 -0.11004 0.07691 -0.00092 0.17067 27 A11 0.04465 -0.04233 0.00000 0.19256 28 A12 0.01584 -0.00232 0.00110 0.28384 29 A13 -0.04326 0.00481 -0.00003 0.34424 30 A14 -0.00004 0.01910 0.00000 0.34436 31 A15 0.02160 -0.00821 0.00000 0.34436 32 A16 -0.11004 0.07691 0.00001 0.34439 33 A17 -0.00004 0.01910 0.00000 0.34440 34 A18 -0.04326 0.00481 0.00000 0.34440 35 A19 0.01584 -0.00232 0.00004 0.34450 36 A20 0.04465 -0.04233 -0.00008 0.34487 37 A21 0.02160 -0.00821 0.00000 0.34599 38 A22 0.00009 0.06036 -0.00070 0.37241 39 A23 0.00672 -0.01841 0.00000 0.38482 40 A24 -0.00675 -0.02321 0.00000 0.40686 41 A25 0.10966 -0.11715 -0.00026 0.41567 42 A26 0.00062 -0.05827 -0.00194 0.47209 43 A27 0.04292 -0.00012 0.000001000.00000 44 A28 -0.01505 0.03181 0.000001000.00000 45 A29 -0.04503 0.04174 0.000001000.00000 46 A30 -0.02129 0.01855 0.000001000.00000 47 D1 0.05601 -0.04082 0.000001000.00000 48 D2 0.05443 -0.09137 0.000001000.00000 49 D3 0.16530 -0.10358 0.000001000.00000 50 D4 0.16372 -0.15413 0.000001000.00000 51 D5 -0.00498 0.08754 0.000001000.00000 52 D6 -0.00656 0.03698 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00339 0.00421 0.000001000.00000 55 D9 0.01297 -0.00132 0.000001000.00000 56 D10 -0.01297 0.00132 0.000001000.00000 57 D11 -0.01635 0.00553 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00339 -0.00421 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01635 -0.00553 0.000001000.00000 62 D16 0.05532 -0.05751 0.000001000.00000 63 D17 0.16470 -0.09705 0.000001000.00000 64 D18 -0.00553 0.01078 0.000001000.00000 65 D19 0.05410 -0.00803 0.000001000.00000 66 D20 0.16348 -0.04757 0.000001000.00000 67 D21 -0.00675 0.06026 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00390 0.01763 0.000001000.00000 70 D24 0.01249 0.01424 0.000001000.00000 71 D25 -0.01249 -0.01424 0.000001000.00000 72 D26 -0.01639 0.00339 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00390 -0.01763 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01639 -0.00339 0.000001000.00000 77 D31 -0.05532 0.05751 0.000001000.00000 78 D32 -0.05410 0.00803 0.000001000.00000 79 D33 0.00553 -0.01078 0.000001000.00000 80 D34 0.00675 -0.06026 0.000001000.00000 81 D35 -0.16470 0.09705 0.000001000.00000 82 D36 -0.16348 0.04757 0.000001000.00000 83 D37 -0.05601 0.04082 0.000001000.00000 84 D38 0.00498 -0.08754 0.000001000.00000 85 D39 -0.16530 0.10358 0.000001000.00000 86 D40 -0.05443 0.09137 0.000001000.00000 87 D41 0.00656 -0.03698 0.000001000.00000 88 D42 -0.16372 0.15413 0.000001000.00000 RFO step: Lambda0=4.104885839D-06 Lambda=-6.14356302D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00438866 RMS(Int)= 0.00002733 Iteration 2 RMS(Cart)= 0.00001958 RMS(Int)= 0.00002118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002118 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61241 -0.00086 0.00000 -0.00156 -0.00156 2.61085 R2 4.01423 0.00160 0.00000 0.01948 0.01948 4.03370 R3 2.02977 -0.00004 0.00000 -0.00047 -0.00047 2.02930 R4 2.03027 -0.00001 0.00000 -0.00012 -0.00012 2.03015 R5 2.61369 -0.00041 0.00000 -0.00397 -0.00398 2.60971 R6 2.03461 -0.00029 0.00000 0.00031 0.00031 2.03493 R7 4.01209 0.00074 0.00000 0.03390 0.03390 4.04598 R8 2.02996 -0.00006 0.00000 -0.00066 -0.00066 2.02930 R9 2.03049 -0.00003 0.00000 -0.00037 -0.00037 2.03012 R10 2.61369 -0.00041 0.00000 -0.00397 -0.00398 2.60971 R11 2.03049 -0.00003 0.00000 -0.00037 -0.00037 2.03012 R12 2.02996 -0.00006 0.00000 -0.00066 -0.00066 2.02930 R13 2.61241 -0.00086 0.00000 -0.00156 -0.00156 2.61085 R14 2.03461 -0.00029 0.00000 0.00031 0.00031 2.03493 R15 2.03027 -0.00001 0.00000 -0.00012 -0.00012 2.03015 R16 2.02977 -0.00004 0.00000 -0.00047 -0.00047 2.02930 A1 1.80744 -0.00001 0.00000 -0.00187 -0.00186 1.80557 A2 2.08823 -0.00009 0.00000 0.00019 0.00019 2.08842 A3 2.07182 0.00004 0.00000 0.00082 0.00081 2.07263 A4 1.76535 0.00020 0.00000 -0.00027 -0.00027 1.76508 A5 1.59911 -0.00019 0.00000 -0.00343 -0.00343 1.59568 A6 1.99972 0.00006 0.00000 0.00192 0.00191 2.00163 A7 2.11867 0.00038 0.00000 0.00023 0.00020 2.11887 A8 2.05225 -0.00026 0.00000 0.00183 0.00180 2.05405 A9 2.05051 -0.00016 0.00000 0.00260 0.00257 2.05309 A10 1.80774 0.00011 0.00000 -0.00448 -0.00448 1.80326 A11 2.08532 -0.00007 0.00000 0.00097 0.00091 2.08623 A12 2.07343 0.00003 0.00000 0.00504 0.00498 2.07841 A13 1.75970 0.00031 0.00000 -0.00601 -0.00601 1.75369 A14 1.60912 -0.00052 0.00000 -0.00910 -0.00908 1.60004 A15 1.99892 0.00009 0.00000 0.00432 0.00424 2.00316 A16 1.80774 0.00011 0.00000 -0.00448 -0.00448 1.80326 A17 1.60912 -0.00052 0.00000 -0.00910 -0.00908 1.60004 A18 1.75970 0.00031 0.00000 -0.00601 -0.00601 1.75369 A19 2.07343 0.00003 0.00000 0.00504 0.00498 2.07841 A20 2.08532 -0.00007 0.00000 0.00097 0.00091 2.08623 A21 1.99892 0.00009 0.00000 0.00432 0.00424 2.00316 A22 2.11867 0.00038 0.00000 0.00023 0.00020 2.11887 A23 2.05051 -0.00016 0.00000 0.00260 0.00257 2.05309 A24 2.05225 -0.00026 0.00000 0.00183 0.00180 2.05405 A25 1.80744 -0.00001 0.00000 -0.00187 -0.00186 1.80557 A26 1.59911 -0.00019 0.00000 -0.00343 -0.00343 1.59568 A27 1.76535 0.00020 0.00000 -0.00027 -0.00027 1.76508 A28 2.07182 0.00004 0.00000 0.00082 0.00081 2.07263 A29 2.08823 -0.00009 0.00000 0.00019 0.00019 2.08842 A30 1.99972 0.00006 0.00000 0.00192 0.00191 2.00163 D1 1.12629 -0.00035 0.00000 0.00717 0.00717 1.13346 D2 -1.63567 -0.00020 0.00000 -0.00713 -0.00714 -1.64281 D3 3.07188 -0.00015 0.00000 0.00561 0.00561 3.07749 D4 0.30992 0.00000 0.00000 -0.00870 -0.00870 0.30122 D5 -0.61054 -0.00012 0.00000 0.01208 0.01208 -0.59845 D6 2.91068 0.00003 0.00000 -0.00222 -0.00222 2.90847 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09570 0.00002 0.00000 0.00048 0.00048 -2.09521 D9 2.17260 -0.00002 0.00000 -0.00066 -0.00066 2.17194 D10 -2.17260 0.00002 0.00000 0.00066 0.00066 -2.17194 D11 2.01489 0.00004 0.00000 0.00114 0.00114 2.01603 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09570 -0.00002 0.00000 -0.00048 -0.00048 2.09521 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01489 -0.00004 0.00000 -0.00114 -0.00114 -2.01603 D16 -1.12644 0.00028 0.00000 -0.00584 -0.00584 -1.13228 D17 -3.06382 -0.00015 0.00000 0.00429 0.00431 -3.05951 D18 0.62303 -0.00026 0.00000 -0.01765 -0.01767 0.60536 D19 1.63588 0.00011 0.00000 0.00829 0.00830 1.64418 D20 -0.30149 -0.00032 0.00000 0.01842 0.01844 -0.28305 D21 -2.89783 -0.00043 0.00000 -0.00352 -0.00354 -2.90137 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10042 -0.00011 0.00000 0.00169 0.00169 2.10211 D24 -2.16712 -0.00010 0.00000 0.00323 0.00324 -2.16388 D25 2.16712 0.00010 0.00000 -0.00323 -0.00324 2.16388 D26 -2.01565 -0.00001 0.00000 -0.00154 -0.00155 -2.01720 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10042 0.00011 0.00000 -0.00169 -0.00169 -2.10211 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01565 0.00001 0.00000 0.00154 0.00155 2.01720 D31 1.12644 -0.00028 0.00000 0.00584 0.00584 1.13228 D32 -1.63588 -0.00011 0.00000 -0.00829 -0.00830 -1.64418 D33 -0.62303 0.00026 0.00000 0.01765 0.01767 -0.60536 D34 2.89783 0.00043 0.00000 0.00352 0.00354 2.90137 D35 3.06382 0.00015 0.00000 -0.00429 -0.00431 3.05951 D36 0.30149 0.00032 0.00000 -0.01842 -0.01844 0.28305 D37 -1.12629 0.00035 0.00000 -0.00717 -0.00717 -1.13346 D38 0.61054 0.00012 0.00000 -0.01208 -0.01208 0.59845 D39 -3.07188 0.00015 0.00000 -0.00561 -0.00561 -3.07749 D40 1.63567 0.00020 0.00000 0.00713 0.00714 1.64281 D41 -2.91068 -0.00003 0.00000 0.00222 0.00222 -2.90847 D42 -0.30992 0.00000 0.00000 0.00870 0.00870 -0.30122 Item Value Threshold Converged? Maximum Force 0.001601 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.012762 0.001800 NO RMS Displacement 0.004393 0.001200 NO Predicted change in Energy=-2.879215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475446 2.259461 0.662386 2 6 0 -1.822252 0.945769 0.411869 3 6 0 -0.925455 -0.085543 0.610136 4 6 0 0.606641 0.308900 -0.832486 5 6 0 0.165161 1.457436 -1.459480 6 6 0 0.052000 2.652708 -0.775858 7 1 0 -2.174246 3.044672 0.442633 8 1 0 -2.653384 0.764883 -0.248494 9 1 0 -0.403894 1.344023 -2.366615 10 1 0 0.762217 2.873981 -0.000761 11 1 0 -0.350086 3.514309 -1.274996 12 1 0 -0.803484 2.470885 1.473503 13 1 0 -1.200318 -1.086352 0.334451 14 1 0 -0.223471 -0.018579 1.420594 15 1 0 1.353587 0.387440 -0.064364 16 1 0 0.611301 -0.619943 -1.371371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381601 0.000000 3 C 2.409205 1.380999 0.000000 4 C 3.220934 2.802417 2.141043 0.000000 5 C 2.799492 2.777330 2.802417 1.380999 0.000000 6 C 2.134544 2.799492 3.220934 2.409205 1.381601 7 H 1.073857 2.128437 3.374283 4.104109 3.407372 8 H 2.109740 1.076838 2.108604 3.343162 3.144887 9 H 3.340823 3.144887 3.343162 2.108604 1.076838 10 H 2.413407 3.250806 3.461245 2.701038 2.119183 11 H 2.567981 3.407372 4.104109 3.374283 2.128437 12 H 1.074311 2.119183 2.701038 3.461245 3.250806 13 H 3.373084 2.126572 1.073857 2.563898 3.399055 14 H 2.707728 2.122167 1.074294 2.423365 3.259521 15 H 3.469302 3.259521 2.423365 1.074294 2.122167 16 H 4.096541 3.399055 2.563898 1.073857 2.126572 6 7 8 9 10 6 C 0.000000 7 H 2.567981 0.000000 8 H 3.340823 2.429952 0.000000 9 H 2.109740 3.730714 3.143572 0.000000 10 H 1.074311 2.974651 4.021939 3.049237 0.000000 11 H 1.073857 2.549190 3.730714 2.429952 1.808567 12 H 2.413407 1.808567 3.049237 4.021939 2.188003 13 H 4.096541 4.245656 2.424520 3.719781 4.432623 14 H 3.469302 3.761043 3.050270 4.028919 3.370272 15 H 2.707728 4.445620 4.028919 3.050270 2.556687 16 H 3.373084 4.947655 3.719781 2.424520 3.756175 11 12 13 14 15 11 H 0.000000 12 H 2.974651 0.000000 13 H 4.947655 3.756175 0.000000 14 H 4.445620 2.556687 1.809441 0.000000 15 H 3.761043 3.370272 2.975491 2.203875 0.000000 16 H 4.245656 4.432623 2.531665 2.975491 1.809441 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179366 1.204819 1.067272 2 6 0 -0.416177 0.000304 1.388665 3 6 0 0.179366 -1.204383 1.070521 4 6 0 0.179366 -1.204383 -1.070521 5 6 0 -0.416177 0.000304 -1.388665 6 6 0 0.179366 1.204819 -1.067272 7 1 0 -0.335436 2.124148 1.274595 8 1 0 -1.477331 -0.000098 1.571786 9 1 0 -1.477331 -0.000098 -1.571786 10 1 0 1.251059 1.274836 -1.094002 11 1 0 -0.335436 2.124148 -1.274595 12 1 0 1.251059 1.274836 1.094002 13 1 0 -0.344024 -2.121490 1.265833 14 1 0 1.250404 -1.281838 1.101937 15 1 0 1.250404 -1.281838 -1.101937 16 1 0 -0.344024 -2.121490 -1.265833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5418505 3.7621178 2.3852948 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9398597488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602760882 A.U. after 13 cycles Convg = 0.3984D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055748 0.000861536 -0.000394659 2 6 0.000196782 -0.000770131 0.001312015 3 6 -0.001102545 -0.000640896 -0.000764714 4 6 -0.000541848 -0.000496543 -0.001292667 5 6 0.001463502 -0.000444010 0.000119271 6 6 -0.000606386 0.000719772 0.000123822 7 1 -0.000068041 0.000092276 0.000049247 8 1 0.000748271 0.000238160 -0.000176737 9 1 -0.000251273 -0.000019176 0.000764434 10 1 0.000053963 0.000084806 -0.000123219 11 1 0.000024801 0.000116179 -0.000038173 12 1 -0.000142484 0.000034230 0.000061755 13 1 -0.000178869 -0.000245231 0.000688460 14 1 0.000178595 0.000320886 -0.000376091 15 1 -0.000451583 0.000158644 0.000217285 16 1 0.000732864 -0.000010502 -0.000170028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463502 RMS 0.000539930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001106268 RMS 0.000319336 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22627 0.00583 0.01021 0.01400 0.01440 Eigenvalues --- 0.01978 0.04094 0.04465 0.05271 0.06256 Eigenvalues --- 0.06272 0.06418 0.06596 0.06764 0.07348 Eigenvalues --- 0.07867 0.08205 0.08277 0.08289 0.08666 Eigenvalues --- 0.09698 0.10057 0.14997 0.15012 0.15910 Eigenvalues --- 0.17275 0.19219 0.28469 0.34424 0.34436 Eigenvalues --- 0.34436 0.34439 0.34440 0.34440 0.34461 Eigenvalues --- 0.34489 0.34599 0.37300 0.38510 0.40688 Eigenvalues --- 0.41808 0.472521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.63201 -0.52360 -0.17362 -0.17362 0.17198 R5 D4 D42 A25 A1 1 0.17198 -0.14084 0.14084 -0.11953 -0.11953 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05327 -0.17362 -0.00057 -0.22627 2 R2 -0.58135 0.63201 0.00000 0.00583 3 R3 0.00418 0.00374 -0.00004 0.01021 4 R4 0.00309 0.00238 0.00000 0.01400 5 R5 -0.05294 0.17198 -0.00029 0.01440 6 R6 0.00007 -0.02021 0.00000 0.01978 7 R7 0.58426 -0.52360 0.00000 0.04094 8 R8 -0.00400 0.00648 -0.00042 0.04465 9 R9 -0.00292 0.00254 0.00000 0.05271 10 R10 -0.05294 0.17198 0.00000 0.06256 11 R11 -0.00292 0.00254 0.00009 0.06272 12 R12 -0.00400 0.00648 0.00000 0.06418 13 R13 0.05327 -0.17362 0.00000 0.06596 14 R14 0.00007 -0.02021 0.00026 0.06764 15 R15 0.00309 0.00238 -0.00013 0.07348 16 R16 0.00418 0.00374 0.00000 0.07867 17 A1 0.10897 -0.11953 -0.00024 0.08205 18 A2 -0.04470 0.04257 0.00000 0.08277 19 A3 -0.01468 0.03078 -0.00012 0.08289 20 A4 0.04289 -0.00513 0.00000 0.08666 21 A5 0.00139 -0.05231 -0.00009 0.09698 22 A6 -0.02104 0.01857 0.00000 0.10057 23 A7 0.00025 0.05507 0.00000 0.14997 24 A8 -0.00689 -0.02406 0.00006 0.15012 25 A9 0.00692 -0.01810 0.00000 0.15910 26 A10 -0.11086 0.07650 -0.00047 0.17275 27 A11 0.04343 -0.03826 0.00000 0.19219 28 A12 0.01450 -0.00477 0.00176 0.28469 29 A13 -0.04296 0.00587 -0.00004 0.34424 30 A14 0.00095 0.01842 0.00000 0.34436 31 A15 0.02070 -0.00793 0.00000 0.34436 32 A16 -0.11086 0.07650 0.00003 0.34439 33 A17 0.00095 0.01842 0.00000 0.34440 34 A18 -0.04296 0.00587 0.00000 0.34440 35 A19 0.01450 -0.00477 -0.00023 0.34461 36 A20 0.04343 -0.03826 0.00006 0.34489 37 A21 0.02070 -0.00793 0.00000 0.34599 38 A22 0.00025 0.05507 -0.00136 0.37300 39 A23 0.00692 -0.01810 0.00000 0.38510 40 A24 -0.00689 -0.02406 0.00000 0.40688 41 A25 0.10897 -0.11953 0.00158 0.41808 42 A26 0.00139 -0.05231 -0.00070 0.47252 43 A27 0.04289 -0.00513 0.000001000.00000 44 A28 -0.01468 0.03078 0.000001000.00000 45 A29 -0.04470 0.04257 0.000001000.00000 46 A30 -0.02104 0.01857 0.000001000.00000 47 D1 0.05770 -0.03533 0.000001000.00000 48 D2 0.05544 -0.07059 0.000001000.00000 49 D3 0.16657 -0.10559 0.000001000.00000 50 D4 0.16431 -0.14084 0.000001000.00000 51 D5 -0.00390 0.08769 0.000001000.00000 52 D6 -0.00615 0.05243 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00332 0.00311 0.000001000.00000 55 D9 0.01275 -0.00330 0.000001000.00000 56 D10 -0.01275 0.00330 0.000001000.00000 57 D11 -0.01607 0.00641 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00332 -0.00311 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01607 -0.00641 0.000001000.00000 62 D16 0.05402 -0.06436 0.000001000.00000 63 D17 0.16392 -0.10689 0.000001000.00000 64 D18 -0.00696 0.00221 0.000001000.00000 65 D19 0.05351 -0.03033 0.000001000.00000 66 D20 0.16340 -0.07286 0.000001000.00000 67 D21 -0.00747 0.03624 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00379 0.01364 0.000001000.00000 70 D24 0.01241 0.01027 0.000001000.00000 71 D25 -0.01241 -0.01027 0.000001000.00000 72 D26 -0.01621 0.00337 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00379 -0.01364 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01621 -0.00337 0.000001000.00000 77 D31 -0.05402 0.06436 0.000001000.00000 78 D32 -0.05351 0.03033 0.000001000.00000 79 D33 0.00696 -0.00221 0.000001000.00000 80 D34 0.00747 -0.03624 0.000001000.00000 81 D35 -0.16392 0.10689 0.000001000.00000 82 D36 -0.16340 0.07286 0.000001000.00000 83 D37 -0.05770 0.03533 0.000001000.00000 84 D38 0.00390 -0.08769 0.000001000.00000 85 D39 -0.16657 0.10559 0.000001000.00000 86 D40 -0.05544 0.07059 0.000001000.00000 87 D41 0.00615 -0.05243 0.000001000.00000 88 D42 -0.16431 0.14084 0.000001000.00000 RFO step: Lambda0=1.449718422D-06 Lambda=-3.66955662D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00263050 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 ClnCor: largest displacement from symmetrization is 2.91D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61085 0.00080 0.00000 0.00106 0.00106 2.61191 R2 4.03370 -0.00011 0.00000 0.00256 0.00256 4.03627 R3 2.02930 0.00010 0.00000 0.00017 0.00017 2.02947 R4 2.03015 -0.00004 0.00000 -0.00008 -0.00008 2.03007 R5 2.60971 -0.00020 0.00000 0.00017 0.00017 2.60988 R6 2.03493 -0.00051 0.00000 -0.00073 -0.00073 2.03420 R7 4.04598 0.00070 0.00000 0.00262 0.00262 4.04860 R8 2.02930 0.00010 0.00000 0.00016 0.00016 2.02946 R9 2.03012 -0.00015 0.00000 -0.00037 -0.00037 2.02975 R10 2.60971 -0.00020 0.00000 0.00017 0.00017 2.60988 R11 2.03012 -0.00015 0.00000 -0.00037 -0.00037 2.02975 R12 2.02930 0.00010 0.00000 0.00016 0.00016 2.02946 R13 2.61085 0.00080 0.00000 0.00106 0.00106 2.61191 R14 2.03493 -0.00051 0.00000 -0.00073 -0.00073 2.03420 R15 2.03015 -0.00004 0.00000 -0.00008 -0.00008 2.03007 R16 2.02930 0.00010 0.00000 0.00017 0.00017 2.02947 A1 1.80557 -0.00012 0.00000 -0.00208 -0.00208 1.80349 A2 2.08842 0.00002 0.00000 0.00085 0.00085 2.08926 A3 2.07263 0.00000 0.00000 0.00052 0.00052 2.07315 A4 1.76508 0.00015 0.00000 -0.00205 -0.00205 1.76303 A5 1.59568 0.00003 0.00000 0.00081 0.00081 1.59649 A6 2.00163 -0.00005 0.00000 0.00039 0.00039 2.00202 A7 2.11887 0.00111 0.00000 0.00287 0.00287 2.12174 A8 2.05405 -0.00055 0.00000 -0.00179 -0.00179 2.05225 A9 2.05309 -0.00059 0.00000 -0.00146 -0.00146 2.05163 A10 1.80326 -0.00019 0.00000 -0.00201 -0.00201 1.80125 A11 2.08623 0.00014 0.00000 0.00211 0.00211 2.08835 A12 2.07841 -0.00014 0.00000 -0.00121 -0.00121 2.07719 A13 1.75369 0.00051 0.00000 0.00207 0.00207 1.75576 A14 1.60004 -0.00027 0.00000 -0.00199 -0.00200 1.59804 A15 2.00316 -0.00003 0.00000 -0.00002 -0.00002 2.00314 A16 1.80326 -0.00019 0.00000 -0.00201 -0.00201 1.80125 A17 1.60004 -0.00027 0.00000 -0.00199 -0.00200 1.59804 A18 1.75369 0.00051 0.00000 0.00207 0.00207 1.75576 A19 2.07841 -0.00014 0.00000 -0.00121 -0.00121 2.07719 A20 2.08623 0.00014 0.00000 0.00211 0.00211 2.08835 A21 2.00316 -0.00003 0.00000 -0.00002 -0.00002 2.00314 A22 2.11887 0.00111 0.00000 0.00287 0.00287 2.12174 A23 2.05309 -0.00059 0.00000 -0.00146 -0.00146 2.05163 A24 2.05405 -0.00055 0.00000 -0.00179 -0.00179 2.05225 A25 1.80557 -0.00012 0.00000 -0.00208 -0.00208 1.80349 A26 1.59568 0.00003 0.00000 0.00081 0.00081 1.59649 A27 1.76508 0.00015 0.00000 -0.00205 -0.00205 1.76303 A28 2.07263 0.00000 0.00000 0.00052 0.00052 2.07315 A29 2.08842 0.00002 0.00000 0.00085 0.00085 2.08926 A30 2.00163 -0.00005 0.00000 0.00039 0.00039 2.00202 D1 1.13346 -0.00027 0.00000 0.00265 0.00266 1.13611 D2 -1.64281 -0.00002 0.00000 0.00415 0.00416 -1.63865 D3 3.07749 -0.00015 0.00000 -0.00096 -0.00096 3.07653 D4 0.30122 0.00010 0.00000 0.00054 0.00054 0.30176 D5 -0.59845 -0.00023 0.00000 0.00276 0.00276 -0.59569 D6 2.90847 0.00002 0.00000 0.00426 0.00426 2.91273 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09521 0.00001 0.00000 -0.00043 -0.00043 -2.09564 D9 2.17194 0.00004 0.00000 -0.00077 -0.00076 2.17118 D10 -2.17194 -0.00004 0.00000 0.00077 0.00076 -2.17118 D11 2.01603 -0.00003 0.00000 0.00034 0.00034 2.01636 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09521 -0.00001 0.00000 0.00043 0.00043 2.09564 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01603 0.00003 0.00000 -0.00034 -0.00034 -2.01636 D16 -1.13228 0.00030 0.00000 -0.00269 -0.00269 -1.13498 D17 -3.05951 -0.00026 0.00000 -0.00485 -0.00485 -3.06436 D18 0.60536 -0.00018 0.00000 -0.00669 -0.00668 0.59867 D19 1.64418 0.00006 0.00000 -0.00426 -0.00426 1.63992 D20 -0.28305 -0.00050 0.00000 -0.00642 -0.00642 -0.28947 D21 -2.90137 -0.00042 0.00000 -0.00825 -0.00825 -2.90962 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10211 -0.00025 0.00000 -0.00219 -0.00219 2.09992 D24 -2.16388 -0.00029 0.00000 -0.00240 -0.00240 -2.16628 D25 2.16388 0.00029 0.00000 0.00240 0.00240 2.16628 D26 -2.01720 0.00003 0.00000 0.00021 0.00021 -2.01699 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10211 0.00025 0.00000 0.00219 0.00219 -2.09992 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01720 -0.00003 0.00000 -0.00021 -0.00021 2.01699 D31 1.13228 -0.00030 0.00000 0.00269 0.00269 1.13498 D32 -1.64418 -0.00006 0.00000 0.00426 0.00426 -1.63992 D33 -0.60536 0.00018 0.00000 0.00669 0.00668 -0.59867 D34 2.90137 0.00042 0.00000 0.00825 0.00825 2.90962 D35 3.05951 0.00026 0.00000 0.00485 0.00485 3.06436 D36 0.28305 0.00050 0.00000 0.00642 0.00642 0.28947 D37 -1.13346 0.00027 0.00000 -0.00265 -0.00266 -1.13611 D38 0.59845 0.00023 0.00000 -0.00276 -0.00276 0.59569 D39 -3.07749 0.00015 0.00000 0.00096 0.00096 -3.07653 D40 1.64281 0.00002 0.00000 -0.00415 -0.00416 1.63865 D41 -2.90847 -0.00002 0.00000 -0.00426 -0.00426 -2.91273 D42 -0.30122 -0.00010 0.00000 -0.00054 -0.00054 -0.30176 Item Value Threshold Converged? Maximum Force 0.001106 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.010171 0.001800 NO RMS Displacement 0.002631 0.001200 NO Predicted change in Energy=-1.762894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475723 2.260382 0.663351 2 6 0 -1.820573 0.945981 0.410766 3 6 0 -0.926077 -0.087258 0.610034 4 6 0 0.607009 0.307441 -0.833521 5 6 0 0.164001 1.456917 -1.457910 6 6 0 0.052694 2.653879 -0.775807 7 1 0 -2.173711 3.045805 0.441332 8 1 0 -2.648453 0.766660 -0.253467 9 1 0 -0.409277 1.343144 -2.361876 10 1 0 0.763315 2.875911 -0.001359 11 1 0 -0.351652 3.514901 -1.274319 12 1 0 -0.804595 2.472247 1.474986 13 1 0 -1.201559 -1.088661 0.336798 14 1 0 -0.222850 -0.018797 1.419027 15 1 0 1.352119 0.386684 -0.063964 16 1 0 0.614204 -0.621186 -1.372924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382161 0.000000 3 C 2.411714 1.381091 0.000000 4 C 3.223721 2.801631 2.142427 0.000000 5 C 2.798928 2.773363 2.801631 1.381091 0.000000 6 C 2.135901 2.798928 3.223721 2.411714 1.382161 7 H 1.073950 2.129530 3.376556 4.105642 3.405376 8 H 2.108804 1.076451 2.107459 3.338470 3.136405 9 H 3.336260 3.136405 3.338470 2.107459 1.076451 10 H 2.415369 3.251300 3.465287 2.704434 2.119967 11 H 2.567473 3.405376 4.105642 3.376556 2.129530 12 H 1.074268 2.119967 2.704434 3.465287 3.251300 13 H 3.376076 2.128008 1.073944 2.567035 3.400838 14 H 2.708394 2.121345 1.074098 2.422616 3.256402 15 H 3.469354 3.256402 2.422616 1.074098 2.121345 16 H 4.100932 3.400838 2.567035 1.073944 2.128008 6 7 8 9 10 6 C 0.000000 7 H 2.567473 0.000000 8 H 3.336260 2.429532 0.000000 9 H 2.108804 3.724280 3.129159 0.000000 10 H 1.074268 2.975057 4.019037 3.048998 0.000000 11 H 1.073950 2.546254 3.724280 2.429532 1.808836 12 H 2.415369 1.808836 3.048998 4.019037 2.191092 13 H 4.100932 4.248507 2.425723 3.718095 4.437669 14 H 3.469354 3.762118 3.049218 4.023042 3.371847 15 H 2.708394 4.444966 4.023042 3.049218 2.558683 16 H 3.376076 4.950840 3.718095 2.425723 3.759403 11 12 13 14 15 11 H 0.000000 12 H 2.975057 0.000000 13 H 4.950840 3.759403 0.000000 14 H 4.444966 2.558683 1.809336 0.000000 15 H 3.762118 3.371847 2.976327 2.200955 0.000000 16 H 4.248507 4.437669 2.537455 2.976327 1.809336 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179277 1.206066 1.067951 2 6 0 -0.415910 0.000026 1.386681 3 6 0 0.179277 -1.205645 1.071213 4 6 0 0.179277 -1.205645 -1.071213 5 6 0 -0.415910 0.000026 -1.386681 6 6 0 0.179277 1.206066 -1.067951 7 1 0 -0.337159 2.125068 1.273127 8 1 0 -1.477559 -0.000295 1.564579 9 1 0 -1.477559 -0.000295 -1.564579 10 1 0 1.250823 1.277328 -1.095546 11 1 0 -0.337159 2.125068 -1.273127 12 1 0 1.250823 1.277328 1.095546 13 1 0 -0.342268 -2.123434 1.268728 14 1 0 1.250304 -1.281350 1.100477 15 1 0 1.250304 -1.281350 -1.100477 16 1 0 -0.342268 -2.123434 -1.268728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348115 3.7651173 2.3843918 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9048879364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602783784 A.U. after 10 cycles Convg = 0.6312D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350913 0.000172552 -0.000728834 2 6 0.000030006 -0.000637773 0.001523953 3 6 -0.001097159 0.000071066 -0.000541159 4 6 -0.000514119 0.000221172 -0.001090149 5 6 0.001637001 -0.000224046 0.000010806 6 6 -0.000756784 -0.000112629 0.000314174 7 1 -0.000104822 -0.000100783 0.000110239 8 1 0.000330396 0.000137256 -0.000182730 9 1 -0.000220368 -0.000004540 0.000335870 10 1 0.000123606 0.000104294 -0.000141952 11 1 0.000135406 -0.000038935 -0.000115960 12 1 -0.000167366 0.000029382 0.000132028 13 1 -0.000206312 -0.000029421 0.000458411 14 1 0.000185600 0.000182976 -0.000132801 15 1 -0.000180783 0.000088649 0.000212185 16 1 0.000454785 0.000140781 -0.000164079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637001 RMS 0.000478539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000934001 RMS 0.000222801 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 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22563 0.00584 0.01348 0.01404 0.01561 Eigenvalues --- 0.01979 0.04082 0.04091 0.05268 0.06264 Eigenvalues --- 0.06277 0.06413 0.06588 0.06767 0.07319 Eigenvalues --- 0.07866 0.08111 0.08271 0.08290 0.08664 Eigenvalues --- 0.09687 0.10054 0.14996 0.15011 0.15879 Eigenvalues --- 0.18019 0.19222 0.27426 0.34422 0.34436 Eigenvalues --- 0.34436 0.34439 0.34440 0.34440 0.34479 Eigenvalues --- 0.34499 0.34599 0.37138 0.38502 0.40692 Eigenvalues --- 0.41660 0.469911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.60224 -0.56263 0.17608 0.17608 -0.17420 R1 D4 D42 A25 A1 1 -0.17420 -0.13921 0.13921 -0.10873 -0.10873 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05324 -0.17420 -0.00084 -0.22563 2 R2 -0.58165 0.60224 0.00000 0.00584 3 R3 0.00417 0.00380 -0.00032 0.01348 4 R4 0.00308 0.00243 0.00000 0.01404 5 R5 -0.05297 0.17608 0.00024 0.01561 6 R6 0.00006 -0.01850 0.00000 0.01979 7 R7 0.58402 -0.56263 0.00000 0.04082 8 R8 -0.00402 0.00678 -0.00025 0.04091 9 R9 -0.00294 0.00342 0.00000 0.05268 10 R10 -0.05297 0.17608 0.00000 0.06264 11 R11 -0.00294 0.00342 0.00002 0.06277 12 R12 -0.00402 0.00678 0.00000 0.06413 13 R13 0.05324 -0.17420 0.00000 0.06588 14 R14 0.00006 -0.01850 0.00006 0.06767 15 R15 0.00308 0.00243 -0.00009 0.07319 16 R16 0.00417 0.00380 0.00000 0.07866 17 A1 0.10912 -0.10873 -0.00015 0.08111 18 A2 -0.04435 0.03896 0.00000 0.08271 19 A3 -0.01454 0.02722 -0.00001 0.08290 20 A4 0.04292 0.00599 0.00000 0.08664 21 A5 0.00110 -0.05426 -0.00005 0.09687 22 A6 -0.02092 0.01457 0.00001 0.10054 23 A7 0.00018 0.04598 0.00000 0.14996 24 A8 -0.00686 -0.01862 0.00002 0.15011 25 A9 0.00691 -0.01501 0.00000 0.15879 26 A10 -0.11064 0.08883 -0.00056 0.18019 27 A11 0.04347 -0.04742 0.00000 0.19222 28 A12 0.01424 -0.00217 0.00099 0.27426 29 A13 -0.04287 -0.00016 0.00000 0.34422 30 A14 0.00072 0.03080 0.00000 0.34436 31 A15 0.02061 -0.01023 0.00000 0.34436 32 A16 -0.11064 0.08883 -0.00001 0.34439 33 A17 0.00072 0.03080 0.00000 0.34440 34 A18 -0.04287 -0.00016 0.00000 0.34440 35 A19 0.01424 -0.00217 0.00004 0.34479 36 A20 0.04347 -0.04742 -0.00006 0.34499 37 A21 0.02061 -0.01023 0.00000 0.34599 38 A22 0.00018 0.04598 -0.00045 0.37138 39 A23 0.00691 -0.01501 0.00000 0.38502 40 A24 -0.00686 -0.01862 0.00000 0.40692 41 A25 0.10912 -0.10873 0.00061 0.41660 42 A26 0.00110 -0.05426 -0.00124 0.46991 43 A27 0.04292 0.00599 0.000001000.00000 44 A28 -0.01454 0.02722 0.000001000.00000 45 A29 -0.04435 0.03896 0.000001000.00000 46 A30 -0.02092 0.01457 0.000001000.00000 47 D1 0.05722 -0.05452 0.000001000.00000 48 D2 0.05513 -0.08868 0.000001000.00000 49 D3 0.16639 -0.10505 0.000001000.00000 50 D4 0.16430 -0.13921 0.000001000.00000 51 D5 -0.00423 0.06566 0.000001000.00000 52 D6 -0.00632 0.03150 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00339 0.00548 0.000001000.00000 55 D9 0.01262 0.00217 0.000001000.00000 56 D10 -0.01262 -0.00217 0.000001000.00000 57 D11 -0.01601 0.00331 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00339 -0.00548 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01601 -0.00331 0.000001000.00000 62 D16 0.05423 -0.04573 0.000001000.00000 63 D17 0.16425 -0.08535 0.000001000.00000 64 D18 -0.00668 0.04356 0.000001000.00000 65 D19 0.05355 -0.01231 0.000001000.00000 66 D20 0.16358 -0.05193 0.000001000.00000 67 D21 -0.00736 0.07697 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00364 0.02159 0.000001000.00000 70 D24 0.01249 0.01788 0.000001000.00000 71 D25 -0.01249 -0.01788 0.000001000.00000 72 D26 -0.01614 0.00371 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00364 -0.02159 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01614 -0.00371 0.000001000.00000 77 D31 -0.05423 0.04573 0.000001000.00000 78 D32 -0.05355 0.01231 0.000001000.00000 79 D33 0.00668 -0.04356 0.000001000.00000 80 D34 0.00736 -0.07697 0.000001000.00000 81 D35 -0.16425 0.08535 0.000001000.00000 82 D36 -0.16358 0.05193 0.000001000.00000 83 D37 -0.05722 0.05452 0.000001000.00000 84 D38 0.00423 -0.06566 0.000001000.00000 85 D39 -0.16639 0.10505 0.000001000.00000 86 D40 -0.05513 0.08868 0.000001000.00000 87 D41 0.00632 -0.03150 0.000001000.00000 88 D42 -0.16430 0.13921 0.000001000.00000 RFO step: Lambda0=3.134893034D-06 Lambda=-2.29972977D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232314 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 ClnCor: largest displacement from symmetrization is 2.13D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61191 0.00003 0.00000 -0.00142 -0.00142 2.61049 R2 4.03627 0.00001 0.00000 0.00996 0.00996 4.04623 R3 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 R4 2.03007 0.00000 0.00000 0.00006 0.00006 2.03013 R5 2.60988 -0.00071 0.00000 -0.00081 -0.00081 2.60908 R6 2.03420 -0.00016 0.00000 0.00014 0.00014 2.03434 R7 4.04860 0.00093 0.00000 0.00459 0.00459 4.05319 R8 2.02946 -0.00004 0.00000 -0.00026 -0.00026 2.02920 R9 2.02975 0.00003 0.00000 0.00027 0.00027 2.03002 R10 2.60988 -0.00071 0.00000 -0.00081 -0.00081 2.60908 R11 2.02975 0.00003 0.00000 0.00027 0.00027 2.03002 R12 2.02946 -0.00004 0.00000 -0.00026 -0.00026 2.02920 R13 2.61191 0.00003 0.00000 -0.00142 -0.00142 2.61049 R14 2.03420 -0.00016 0.00000 0.00014 0.00014 2.03434 R15 2.03007 0.00000 0.00000 0.00006 0.00006 2.03013 R16 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 A1 1.80349 0.00014 0.00000 -0.00119 -0.00119 1.80231 A2 2.08926 -0.00013 0.00000 -0.00031 -0.00031 2.08895 A3 2.07315 0.00000 0.00000 0.00122 0.00122 2.07437 A4 1.76303 0.00017 0.00000 -0.00192 -0.00192 1.76111 A5 1.59649 -0.00005 0.00000 -0.00048 -0.00048 1.59601 A6 2.00202 0.00000 0.00000 0.00100 0.00099 2.00302 A7 2.12174 0.00032 0.00000 0.00038 0.00038 2.12212 A8 2.05225 -0.00020 0.00000 -0.00110 -0.00110 2.05115 A9 2.05163 -0.00019 0.00000 -0.00023 -0.00023 2.05140 A10 1.80125 0.00003 0.00000 -0.00019 -0.00019 1.80106 A11 2.08835 -0.00003 0.00000 0.00084 0.00084 2.08919 A12 2.07719 -0.00006 0.00000 -0.00088 -0.00089 2.07631 A13 1.75576 0.00040 0.00000 0.00328 0.00328 1.75904 A14 1.59804 -0.00030 0.00000 -0.00386 -0.00386 1.59419 A15 2.00314 0.00002 0.00000 0.00031 0.00032 2.00346 A16 1.80125 0.00003 0.00000 -0.00019 -0.00019 1.80106 A17 1.59804 -0.00030 0.00000 -0.00386 -0.00386 1.59419 A18 1.75576 0.00040 0.00000 0.00328 0.00328 1.75904 A19 2.07719 -0.00006 0.00000 -0.00088 -0.00089 2.07631 A20 2.08835 -0.00003 0.00000 0.00084 0.00084 2.08919 A21 2.00314 0.00002 0.00000 0.00031 0.00032 2.00346 A22 2.12174 0.00032 0.00000 0.00038 0.00038 2.12212 A23 2.05163 -0.00019 0.00000 -0.00023 -0.00023 2.05140 A24 2.05225 -0.00020 0.00000 -0.00110 -0.00110 2.05115 A25 1.80349 0.00014 0.00000 -0.00119 -0.00119 1.80231 A26 1.59649 -0.00005 0.00000 -0.00048 -0.00048 1.59601 A27 1.76303 0.00017 0.00000 -0.00192 -0.00192 1.76111 A28 2.07315 0.00000 0.00000 0.00122 0.00122 2.07437 A29 2.08926 -0.00013 0.00000 -0.00031 -0.00031 2.08895 A30 2.00202 0.00000 0.00000 0.00100 0.00099 2.00302 D1 1.13611 -0.00033 0.00000 0.00097 0.00097 1.13708 D2 -1.63865 -0.00005 0.00000 0.00395 0.00395 -1.63470 D3 3.07653 -0.00007 0.00000 -0.00240 -0.00240 3.07412 D4 0.30176 0.00020 0.00000 0.00058 0.00058 0.30234 D5 -0.59569 -0.00035 0.00000 0.00184 0.00184 -0.59385 D6 2.91273 -0.00008 0.00000 0.00482 0.00482 2.91755 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09564 -0.00001 0.00000 -0.00094 -0.00094 -2.09658 D9 2.17118 -0.00001 0.00000 -0.00162 -0.00162 2.16956 D10 -2.17118 0.00001 0.00000 0.00162 0.00162 -2.16956 D11 2.01636 0.00000 0.00000 0.00068 0.00068 2.01704 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09564 0.00001 0.00000 0.00094 0.00094 2.09658 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01636 0.00000 0.00000 -0.00068 -0.00068 -2.01704 D16 -1.13498 0.00038 0.00000 -0.00148 -0.00148 -1.13645 D17 -3.06436 -0.00012 0.00000 -0.00581 -0.00581 -3.07017 D18 0.59867 0.00003 0.00000 -0.00647 -0.00647 0.59220 D19 1.63992 0.00011 0.00000 -0.00463 -0.00463 1.63528 D20 -0.28947 -0.00040 0.00000 -0.00897 -0.00897 -0.29844 D21 -2.90962 -0.00025 0.00000 -0.00963 -0.00963 -2.91925 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09992 -0.00014 0.00000 -0.00206 -0.00206 2.09786 D24 -2.16628 -0.00014 0.00000 -0.00220 -0.00220 -2.16848 D25 2.16628 0.00014 0.00000 0.00220 0.00220 2.16848 D26 -2.01699 0.00000 0.00000 0.00014 0.00014 -2.01684 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09992 0.00014 0.00000 0.00206 0.00206 -2.09786 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01699 0.00000 0.00000 -0.00014 -0.00014 2.01684 D31 1.13498 -0.00038 0.00000 0.00148 0.00148 1.13645 D32 -1.63992 -0.00011 0.00000 0.00463 0.00463 -1.63528 D33 -0.59867 -0.00003 0.00000 0.00647 0.00647 -0.59220 D34 2.90962 0.00025 0.00000 0.00963 0.00963 2.91925 D35 3.06436 0.00012 0.00000 0.00581 0.00581 3.07017 D36 0.28947 0.00040 0.00000 0.00897 0.00897 0.29844 D37 -1.13611 0.00033 0.00000 -0.00097 -0.00097 -1.13708 D38 0.59569 0.00035 0.00000 -0.00184 -0.00184 0.59385 D39 -3.07653 0.00007 0.00000 0.00240 0.00240 -3.07412 D40 1.63865 0.00005 0.00000 -0.00395 -0.00395 1.63470 D41 -2.91273 0.00008 0.00000 -0.00482 -0.00482 -2.91755 D42 -0.30176 -0.00020 0.00000 -0.00058 -0.00058 -0.30234 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.007820 0.001800 NO RMS Displacement 0.002323 0.001200 NO Predicted change in Energy=-9.939993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476995 2.259214 0.665590 2 6 0 -1.821222 0.945765 0.411306 3 6 0 -0.927477 -0.087614 0.610254 4 6 0 0.607349 0.307533 -0.834939 5 6 0 0.164595 1.457021 -1.458540 6 6 0 0.055192 2.653681 -0.777118 7 1 0 -2.174100 3.044664 0.441479 8 1 0 -2.646720 0.768197 -0.256471 9 1 0 -0.412621 1.343374 -2.360099 10 1 0 0.765413 2.875853 -0.002299 11 1 0 -0.351201 3.513976 -1.274963 12 1 0 -0.805537 2.471406 1.476908 13 1 0 -1.204078 -1.089581 0.340775 14 1 0 -0.221426 -0.016724 1.416764 15 1 0 1.349356 0.387680 -0.062285 16 1 0 0.618342 -0.620393 -1.375216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381412 0.000000 3 C 2.410940 1.380664 0.000000 4 C 3.225700 2.803288 2.144858 0.000000 5 C 2.801831 2.775099 2.803288 1.380664 0.000000 6 C 2.141170 2.801831 3.225700 2.410940 1.381412 7 H 1.073831 2.128570 3.375458 4.105800 3.405903 8 H 2.107506 1.076524 2.106993 3.337035 3.134156 9 H 3.335633 3.134156 3.337035 2.106993 1.076524 10 H 2.419652 3.253765 3.467454 2.704541 2.120072 11 H 2.570523 3.405903 4.105800 3.375458 2.128570 12 H 1.074299 2.120072 2.704541 3.467454 3.253765 13 H 3.375562 2.128021 1.073809 2.572061 3.405287 14 H 2.705662 2.120537 1.074240 2.421194 3.253968 15 H 3.467089 3.253968 2.421194 1.074240 2.120537 16 H 4.104566 3.405287 2.572061 1.073809 2.128021 6 7 8 9 10 6 C 0.000000 7 H 2.570523 0.000000 8 H 3.335633 2.427510 0.000000 9 H 2.107506 3.721026 3.122063 0.000000 10 H 1.074299 2.977612 4.018640 3.048849 0.000000 11 H 1.073831 2.547428 3.721026 2.427510 1.809338 12 H 2.419652 1.809338 3.048849 4.018640 2.195340 13 H 4.104566 4.247713 2.426780 3.720269 4.440863 14 H 3.467089 3.759815 3.049240 4.018846 3.369658 15 H 2.705662 4.441631 4.018846 3.049240 2.556481 16 H 3.375562 4.952853 3.720269 2.426780 3.759024 11 12 13 14 15 11 H 0.000000 12 H 2.977612 0.000000 13 H 4.952853 3.759024 0.000000 14 H 4.441631 2.556481 1.809525 0.000000 15 H 3.759815 3.369658 2.977378 2.195105 0.000000 16 H 4.247713 4.440863 2.546758 2.977378 1.809525 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179245 1.205569 1.070585 2 6 0 -0.415923 -0.000088 1.387549 3 6 0 0.179245 -1.205370 1.072429 4 6 0 0.179245 -1.205370 -1.072429 5 6 0 -0.415923 -0.000088 -1.387549 6 6 0 0.179245 1.205569 -1.070585 7 1 0 -0.338708 2.124033 1.273714 8 1 0 -1.478376 0.000026 1.561031 9 1 0 -1.478376 0.000026 -1.561031 10 1 0 1.250777 1.277718 -1.097670 11 1 0 -0.338708 2.124033 -1.273714 12 1 0 1.250777 1.277718 1.097670 13 1 0 -0.339784 -2.123680 1.273379 14 1 0 1.250681 -1.278763 1.097552 15 1 0 1.250681 -1.278763 -1.097552 16 1 0 -0.339784 -2.123680 -1.273379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5371678 3.7577992 2.3822150 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8637432595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602792381 A.U. after 10 cycles Convg = 0.3753D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459799 0.000508656 -0.000747460 2 6 -0.000065670 -0.000391155 0.000807922 3 6 -0.000290543 -0.000159705 -0.000399656 4 6 -0.000336277 -0.000171480 -0.000356594 5 6 0.000883807 -0.000146708 -0.000086106 6 6 -0.000865991 0.000167327 0.000500904 7 1 -0.000095306 0.000014904 0.000166045 8 1 0.000146407 0.000013736 0.000116238 9 1 0.000104937 0.000003059 0.000155287 10 1 0.000054281 0.000089027 -0.000158398 11 1 0.000158488 0.000080245 -0.000072928 12 1 -0.000177528 0.000029347 0.000059873 13 1 -0.000083358 -0.000078317 0.000211462 14 1 -0.000115664 0.000005414 -0.000005517 15 1 -0.000003958 0.000034174 -0.000110700 16 1 0.000226576 0.000001477 -0.000080372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883807 RMS 0.000308744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000498048 RMS 0.000154988 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 8 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 --- -0.21970 0.00584 0.01406 0.01533 0.01982 Eigenvalues --- 0.02670 0.03779 0.04074 0.05261 0.06227 Eigenvalues --- 0.06274 0.06411 0.06580 0.06664 0.07285 Eigenvalues --- 0.07862 0.07872 0.08272 0.08273 0.08670 Eigenvalues --- 0.09697 0.10037 0.14980 0.14983 0.15344 Eigenvalues --- 0.15866 0.19219 0.24117 0.34421 0.34436 Eigenvalues --- 0.34436 0.34439 0.34440 0.34440 0.34486 Eigenvalues --- 0.34494 0.34599 0.36433 0.38510 0.40696 Eigenvalues --- 0.40849 0.450971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.62317 -0.55030 -0.18046 -0.18046 0.17276 R1 D42 D4 A25 A1 1 0.17276 -0.11762 0.11762 0.10620 0.10620 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 0.17276 0.00060 -0.21970 2 R2 -0.58228 -0.55030 0.00000 0.00584 3 R3 0.00413 -0.00419 0.00000 0.01406 4 R4 0.00304 -0.00250 0.00013 0.01533 5 R5 -0.05306 -0.18046 0.00000 0.01982 6 R6 0.00003 0.01835 -0.00002 0.02670 7 R7 0.58332 0.62317 -0.00014 0.03779 8 R8 -0.00406 -0.00735 0.00000 0.04074 9 R9 -0.00298 -0.00347 0.00000 0.05261 10 R10 -0.05306 -0.18046 -0.00001 0.06227 11 R11 -0.00298 -0.00347 0.00000 0.06274 12 R12 -0.00406 -0.00735 0.00000 0.06411 13 R13 0.05318 0.17276 0.00000 0.06580 14 R14 0.00003 0.01835 0.00020 0.06664 15 R15 0.00304 -0.00250 -0.00003 0.07285 16 R16 0.00413 -0.00419 0.00000 0.07862 17 A1 0.10958 0.10620 -0.00016 0.07872 18 A2 -0.04405 -0.04032 -0.00008 0.08272 19 A3 -0.01435 -0.01988 0.00000 0.08273 20 A4 0.04290 -0.01136 0.00000 0.08670 21 A5 0.00059 0.04432 0.00003 0.09697 22 A6 -0.02078 -0.01077 0.00002 0.10037 23 A7 0.00007 -0.03268 0.00014 0.14980 24 A8 -0.00685 0.01299 0.00000 0.14983 25 A9 0.00689 0.01157 0.00048 0.15344 26 A10 -0.11025 -0.09293 0.00000 0.15866 27 A11 0.04371 0.05249 0.00000 0.19219 28 A12 0.01399 -0.00069 0.00090 0.24117 29 A13 -0.04279 0.01709 -0.00002 0.34421 30 A14 0.00020 -0.05134 0.00000 0.34436 31 A15 0.02054 0.01118 0.00000 0.34436 32 A16 -0.11025 -0.09293 -0.00001 0.34439 33 A17 0.00020 -0.05134 0.00000 0.34440 34 A18 -0.04279 0.01709 0.00000 0.34440 35 A19 0.01399 -0.00069 -0.00013 0.34486 36 A20 0.04371 0.05249 0.00005 0.34494 37 A21 0.02054 0.01118 0.00000 0.34599 38 A22 0.00007 -0.03268 -0.00054 0.36433 39 A23 0.00689 0.01157 0.00000 0.38510 40 A24 -0.00685 0.01299 0.00000 0.40696 41 A25 0.10958 0.10620 -0.00041 0.40849 42 A26 0.00059 0.04432 0.00033 0.45097 43 A27 0.04290 -0.01136 0.000001000.00000 44 A28 -0.01435 -0.01988 0.000001000.00000 45 A29 -0.04405 -0.04032 0.000001000.00000 46 A30 -0.02078 -0.01077 0.000001000.00000 47 D1 0.05641 0.05449 0.000001000.00000 48 D2 0.05471 0.07630 0.000001000.00000 49 D3 0.16584 0.09582 0.000001000.00000 50 D4 0.16413 0.11762 0.000001000.00000 51 D5 -0.00492 -0.05495 0.000001000.00000 52 D6 -0.00662 -0.03314 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00343 -0.00966 0.000001000.00000 55 D9 0.01259 -0.00725 0.000001000.00000 56 D10 -0.01259 0.00725 0.000001000.00000 57 D11 -0.01602 -0.00241 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00343 0.00966 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01602 0.00241 0.000001000.00000 62 D16 0.05508 0.04653 0.000001000.00000 63 D17 0.16490 0.06574 0.000001000.00000 64 D18 -0.00602 -0.07025 0.000001000.00000 65 D19 0.05401 0.02501 0.000001000.00000 66 D20 0.16383 0.04421 0.000001000.00000 67 D21 -0.00710 -0.09178 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00342 -0.03053 0.000001000.00000 70 D24 0.01266 -0.02849 0.000001000.00000 71 D25 -0.01266 0.02849 0.000001000.00000 72 D26 -0.01608 -0.00205 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00342 0.03053 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01608 0.00205 0.000001000.00000 77 D31 -0.05508 -0.04653 0.000001000.00000 78 D32 -0.05401 -0.02501 0.000001000.00000 79 D33 0.00602 0.07025 0.000001000.00000 80 D34 0.00710 0.09178 0.000001000.00000 81 D35 -0.16490 -0.06574 0.000001000.00000 82 D36 -0.16383 -0.04421 0.000001000.00000 83 D37 -0.05641 -0.05449 0.000001000.00000 84 D38 0.00492 0.05495 0.000001000.00000 85 D39 -0.16584 -0.09582 0.000001000.00000 86 D40 -0.05471 -0.07630 0.000001000.00000 87 D41 0.00662 0.03314 0.000001000.00000 88 D42 -0.16413 -0.11762 0.000001000.00000 RFO step: Lambda0=1.628724011D-06 Lambda=-9.12738098D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156776 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 1.90D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 0.00043 0.00000 0.00029 0.00029 2.61079 R2 4.04623 -0.00019 0.00000 0.00045 0.00045 4.04668 R3 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 R4 2.03013 -0.00006 0.00000 -0.00014 -0.00014 2.02999 R5 2.60908 -0.00006 0.00000 0.00067 0.00067 2.60975 R6 2.03434 -0.00019 0.00000 -0.00016 -0.00016 2.03417 R7 4.05319 0.00050 0.00000 -0.00126 -0.00126 4.05194 R8 2.02920 0.00004 0.00000 0.00012 0.00012 2.02932 R9 2.03002 -0.00008 0.00000 -0.00015 -0.00015 2.02987 R10 2.60908 -0.00006 0.00000 0.00067 0.00067 2.60975 R11 2.03002 -0.00008 0.00000 -0.00015 -0.00015 2.02987 R12 2.02920 0.00004 0.00000 0.00012 0.00012 2.02932 R13 2.61049 0.00043 0.00000 0.00029 0.00029 2.61079 R14 2.03434 -0.00019 0.00000 -0.00016 -0.00016 2.03417 R15 2.03013 -0.00006 0.00000 -0.00014 -0.00014 2.02999 R16 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 A1 1.80231 0.00006 0.00000 0.00041 0.00041 1.80272 A2 2.08895 -0.00004 0.00000 -0.00009 -0.00009 2.08886 A3 2.07437 -0.00001 0.00000 0.00022 0.00022 2.07459 A4 1.76111 0.00017 0.00000 0.00084 0.00084 1.76195 A5 1.59601 -0.00003 0.00000 -0.00075 -0.00075 1.59526 A6 2.00302 -0.00005 0.00000 -0.00041 -0.00041 2.00261 A7 2.12212 0.00041 0.00000 0.00137 0.00137 2.12349 A8 2.05115 -0.00020 0.00000 -0.00038 -0.00038 2.05077 A9 2.05140 -0.00024 0.00000 -0.00051 -0.00051 2.05088 A10 1.80106 -0.00003 0.00000 0.00071 0.00071 1.80178 A11 2.08919 0.00001 0.00000 0.00007 0.00007 2.08925 A12 2.07631 -0.00006 0.00000 -0.00063 -0.00063 2.07567 A13 1.75904 0.00025 0.00000 0.00177 0.00177 1.76081 A14 1.59419 -0.00006 0.00000 -0.00041 -0.00041 1.59378 A15 2.00346 -0.00002 0.00000 -0.00053 -0.00053 2.00293 A16 1.80106 -0.00003 0.00000 0.00071 0.00071 1.80178 A17 1.59419 -0.00006 0.00000 -0.00041 -0.00041 1.59378 A18 1.75904 0.00025 0.00000 0.00177 0.00177 1.76081 A19 2.07631 -0.00006 0.00000 -0.00063 -0.00063 2.07567 A20 2.08919 0.00001 0.00000 0.00007 0.00007 2.08925 A21 2.00346 -0.00002 0.00000 -0.00053 -0.00053 2.00293 A22 2.12212 0.00041 0.00000 0.00137 0.00137 2.12349 A23 2.05140 -0.00024 0.00000 -0.00051 -0.00051 2.05088 A24 2.05115 -0.00020 0.00000 -0.00038 -0.00038 2.05077 A25 1.80231 0.00006 0.00000 0.00041 0.00041 1.80272 A26 1.59601 -0.00003 0.00000 -0.00075 -0.00075 1.59526 A27 1.76111 0.00017 0.00000 0.00084 0.00084 1.76195 A28 2.07437 -0.00001 0.00000 0.00022 0.00022 2.07459 A29 2.08895 -0.00004 0.00000 -0.00009 -0.00009 2.08886 A30 2.00302 -0.00005 0.00000 -0.00041 -0.00041 2.00261 D1 1.13708 -0.00023 0.00000 -0.00199 -0.00199 1.13509 D2 -1.63470 -0.00009 0.00000 -0.00332 -0.00332 -1.63802 D3 3.07412 0.00001 0.00000 -0.00070 -0.00070 3.07342 D4 0.30234 0.00014 0.00000 -0.00204 -0.00204 0.30030 D5 -0.59385 -0.00022 0.00000 -0.00142 -0.00142 -0.59527 D6 2.91755 -0.00009 0.00000 -0.00275 -0.00275 2.91480 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09658 0.00001 0.00000 -0.00008 -0.00008 -2.09666 D9 2.16956 0.00005 0.00000 0.00041 0.00041 2.16997 D10 -2.16956 -0.00005 0.00000 -0.00041 -0.00041 -2.16997 D11 2.01704 -0.00003 0.00000 -0.00049 -0.00049 2.01656 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09658 -0.00001 0.00000 0.00008 0.00008 2.09666 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01704 0.00003 0.00000 0.00049 0.00049 -2.01656 D16 -1.13645 0.00027 0.00000 0.00184 0.00184 -1.13461 D17 -3.07017 -0.00002 0.00000 -0.00089 -0.00089 -3.07106 D18 0.59220 0.00016 0.00000 0.00157 0.00157 0.59377 D19 1.63528 0.00015 0.00000 0.00320 0.00320 1.63848 D20 -0.29844 -0.00015 0.00000 0.00047 0.00047 -0.29797 D21 -2.91925 0.00003 0.00000 0.00293 0.00293 -2.91632 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09786 -0.00009 0.00000 -0.00066 -0.00066 2.09720 D24 -2.16848 -0.00010 0.00000 -0.00108 -0.00109 -2.16956 D25 2.16848 0.00010 0.00000 0.00108 0.00109 2.16956 D26 -2.01684 0.00001 0.00000 0.00042 0.00043 -2.01642 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09786 0.00009 0.00000 0.00066 0.00066 -2.09720 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01684 -0.00001 0.00000 -0.00042 -0.00043 2.01642 D31 1.13645 -0.00027 0.00000 -0.00184 -0.00184 1.13461 D32 -1.63528 -0.00015 0.00000 -0.00320 -0.00320 -1.63848 D33 -0.59220 -0.00016 0.00000 -0.00157 -0.00157 -0.59377 D34 2.91925 -0.00003 0.00000 -0.00293 -0.00293 2.91632 D35 3.07017 0.00002 0.00000 0.00089 0.00089 3.07106 D36 0.29844 0.00015 0.00000 -0.00047 -0.00047 0.29797 D37 -1.13708 0.00023 0.00000 0.00199 0.00199 -1.13509 D38 0.59385 0.00022 0.00000 0.00142 0.00142 0.59527 D39 -3.07412 -0.00001 0.00000 0.00070 0.00070 -3.07342 D40 1.63470 0.00009 0.00000 0.00332 0.00332 1.63802 D41 -2.91755 0.00009 0.00000 0.00275 0.00275 -2.91480 D42 -0.30234 -0.00014 0.00000 0.00204 0.00204 -0.30030 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.007130 0.001800 NO RMS Displacement 0.001567 0.001200 NO Predicted change in Energy=-3.750332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477330 2.259744 0.665558 2 6 0 -1.821129 0.945791 0.412457 3 6 0 -0.927359 -0.088374 0.609677 4 6 0 0.606990 0.306650 -0.835068 5 6 0 0.165696 1.457306 -1.458338 6 6 0 0.055029 2.654255 -0.777312 7 1 0 -2.175253 3.044617 0.441748 8 1 0 -2.648518 0.767779 -0.252718 9 1 0 -0.408848 1.344390 -2.361592 10 1 0 0.764351 2.877288 -0.002018 11 1 0 -0.350902 3.514303 -1.276063 12 1 0 -0.805619 2.473093 1.476266 13 1 0 -1.205336 -1.090382 0.341515 14 1 0 -0.220936 -0.017953 1.415799 15 1 0 1.348738 0.386165 -0.062206 16 1 0 0.619297 -0.620623 -1.376560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381568 0.000000 3 C 2.412311 1.381020 0.000000 4 C 3.226584 2.803673 2.144192 0.000000 5 C 2.802565 2.776508 2.803673 1.381020 0.000000 6 C 2.141410 2.802565 3.226584 2.412311 1.381568 7 H 1.073878 2.128693 3.376547 4.107018 3.407334 8 H 2.107338 1.076438 2.106919 3.339178 3.138275 9 H 3.338138 3.138275 3.339178 2.106919 1.076438 10 H 2.419122 3.253795 3.468602 2.706826 2.120284 11 H 2.571507 3.407334 4.107018 3.376547 2.128693 12 H 1.074226 2.120284 2.706826 3.468602 3.253795 13 H 3.376733 2.128435 1.073872 2.573047 3.407333 14 H 2.707266 2.120405 1.074163 2.420172 3.253697 15 H 3.467938 3.253697 2.420172 1.074163 2.120405 16 H 4.106410 3.407333 2.573047 1.073872 2.128435 6 7 8 9 10 6 C 0.000000 7 H 2.571507 0.000000 8 H 3.338138 2.426985 0.000000 9 H 2.107338 3.724201 3.129849 0.000000 10 H 1.074226 2.977617 4.020019 3.048567 0.000000 11 H 1.073878 2.549458 3.724201 2.426985 1.809079 12 H 2.419122 1.809079 3.048567 4.020019 2.193970 13 H 4.106410 4.248412 2.426654 3.724151 4.442981 14 H 3.467938 3.761312 3.048685 4.019948 3.370967 15 H 2.707266 4.442955 4.019948 3.048685 2.559457 16 H 3.376733 4.954770 3.724151 2.426654 3.761088 11 12 13 14 15 11 H 0.000000 12 H 2.977617 0.000000 13 H 4.954770 3.761088 0.000000 14 H 4.442955 2.559457 1.809208 0.000000 15 H 3.761312 3.370967 2.977662 2.193556 0.000000 16 H 4.248412 4.442981 2.549851 2.977662 1.809208 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178870 1.206216 1.070705 2 6 0 -0.415071 -0.000071 1.388254 3 6 0 0.178870 -1.206095 1.072096 4 6 0 0.178870 -1.206095 -1.072096 5 6 0 -0.415071 -0.000071 -1.388254 6 6 0 0.178870 1.206216 -1.070705 7 1 0 -0.339587 2.124252 1.274729 8 1 0 -1.476912 -0.000021 1.564925 9 1 0 -1.476912 -0.000021 -1.564925 10 1 0 1.250268 1.279543 -1.096985 11 1 0 -0.339587 2.124252 -1.274729 12 1 0 1.250268 1.279543 1.096985 13 1 0 -0.339993 -2.124160 1.274926 14 1 0 1.250209 -1.279914 1.096778 15 1 0 1.250209 -1.279914 -1.096778 16 1 0 -0.339993 -2.124160 -1.274926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345173 3.7569160 2.3803311 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8181584439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602797591 A.U. after 10 cycles Convg = 0.2729D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406863 0.000157954 -0.000635193 2 6 -0.000140518 -0.000339078 0.000758129 3 6 -0.000250688 0.000137742 -0.000325531 4 6 -0.000344184 0.000113671 -0.000237494 5 6 0.000823866 -0.000090793 -0.000149935 6 6 -0.000663986 -0.000117741 0.000373119 7 1 -0.000082825 -0.000032156 0.000129218 8 1 0.000144970 0.000029988 -0.000026598 9 1 -0.000037052 -0.000016874 0.000144795 10 1 0.000068803 0.000055686 -0.000089751 11 1 0.000135083 0.000023945 -0.000075964 12 1 -0.000102890 0.000011483 0.000071915 13 1 -0.000088073 -0.000006621 0.000138870 14 1 -0.000044316 0.000000146 0.000037468 15 1 0.000037161 0.000021123 -0.000039251 16 1 0.000137785 0.000051527 -0.000073797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823866 RMS 0.000256968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000357301 RMS 0.000097095 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 --- -0.20812 0.00584 0.01405 0.01484 0.01980 Eigenvalues --- 0.02137 0.03542 0.04069 0.05259 0.06075 Eigenvalues --- 0.06266 0.06276 0.06413 0.06584 0.07246 Eigenvalues --- 0.07599 0.07857 0.08243 0.08275 0.08675 Eigenvalues --- 0.09712 0.10037 0.12301 0.14992 0.15015 Eigenvalues --- 0.15874 0.19231 0.22374 0.34418 0.34436 Eigenvalues --- 0.34436 0.34439 0.34440 0.34440 0.34487 Eigenvalues --- 0.34506 0.34599 0.35789 0.38511 0.40371 Eigenvalues --- 0.40702 0.454281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61769 -0.55363 -0.17861 -0.17861 0.17505 R13 A1 A25 D38 D5 1 0.17505 0.11832 0.11832 0.09077 -0.09077 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 0.17505 0.00054 -0.20812 2 R2 -0.58252 -0.55363 0.00000 0.00584 3 R3 0.00412 -0.00391 0.00000 0.01405 4 R4 0.00303 -0.00282 0.00021 0.01484 5 R5 -0.05307 -0.17861 0.00000 0.01980 6 R6 0.00002 0.01974 -0.00023 0.02137 7 R7 0.58325 0.61769 -0.00010 0.03542 8 R8 -0.00407 -0.00710 0.00000 0.04069 9 R9 -0.00299 -0.00345 0.00000 0.05259 10 R10 -0.05307 -0.17861 0.00014 0.06075 11 R11 -0.00299 -0.00345 0.00008 0.06266 12 R12 -0.00407 -0.00710 0.00000 0.06276 13 R13 0.05315 0.17505 0.00000 0.06413 14 R14 0.00002 0.01974 0.00000 0.06584 15 R15 0.00303 -0.00282 -0.00006 0.07246 16 R16 0.00412 -0.00391 -0.00010 0.07599 17 A1 0.10968 0.11832 0.00000 0.07857 18 A2 -0.04416 -0.04651 -0.00003 0.08243 19 A3 -0.01432 -0.01453 0.00000 0.08275 20 A4 0.04295 -0.00756 0.00000 0.08675 21 A5 0.00041 0.03950 0.00000 0.09712 22 A6 -0.02078 -0.01586 0.00003 0.10037 23 A7 0.00004 -0.02086 0.00044 0.12301 24 A8 -0.00683 0.00714 0.00000 0.14992 25 A9 0.00686 0.00825 -0.00002 0.15015 26 A10 -0.11015 -0.08026 0.00000 0.15874 27 A11 0.04395 0.05809 0.00000 0.19231 28 A12 0.01406 -0.01645 0.00023 0.22374 29 A13 -0.04285 0.05823 -0.00001 0.34418 30 A14 0.00012 -0.07015 0.00000 0.34436 31 A15 0.02061 0.00251 0.00000 0.34436 32 A16 -0.11015 -0.08026 -0.00001 0.34439 33 A17 0.00012 -0.07015 0.00000 0.34440 34 A18 -0.04285 0.05823 0.00000 0.34440 35 A19 0.01406 -0.01645 -0.00002 0.34487 36 A20 0.04395 0.05809 0.00000 0.34506 37 A21 0.02061 0.00251 0.00000 0.34599 38 A22 0.00004 -0.02086 -0.00022 0.35789 39 A23 0.00686 0.00825 0.00000 0.38511 40 A24 -0.00683 0.00714 -0.00022 0.40371 41 A25 0.10968 0.11832 0.00000 0.40702 42 A26 0.00041 0.03950 -0.00022 0.45428 43 A27 0.04295 -0.00756 0.000001000.00000 44 A28 -0.01432 -0.01453 0.000001000.00000 45 A29 -0.04416 -0.04651 0.000001000.00000 46 A30 -0.02078 -0.01586 0.000001000.00000 47 D1 0.05608 0.02195 0.000001000.00000 48 D2 0.05448 0.03665 0.000001000.00000 49 D3 0.16562 0.07359 0.000001000.00000 50 D4 0.16402 0.08829 0.000001000.00000 51 D5 -0.00512 -0.09077 0.000001000.00000 52 D6 -0.00672 -0.07607 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00335 -0.01579 0.000001000.00000 55 D9 0.01273 -0.00756 0.000001000.00000 56 D10 -0.01273 0.00756 0.000001000.00000 57 D11 -0.01608 -0.00824 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00335 0.01579 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01608 0.00824 0.000001000.00000 62 D16 0.05514 0.07852 0.000001000.00000 63 D17 0.16497 0.03505 0.000001000.00000 64 D18 -0.00588 -0.05810 0.000001000.00000 65 D19 0.05398 0.06360 0.000001000.00000 66 D20 0.16382 0.02013 0.000001000.00000 67 D21 -0.00704 -0.07302 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00333 -0.05023 0.000001000.00000 70 D24 0.01280 -0.05655 0.000001000.00000 71 D25 -0.01280 0.05655 0.000001000.00000 72 D26 -0.01613 0.00632 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00333 0.05023 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01613 -0.00632 0.000001000.00000 77 D31 -0.05514 -0.07852 0.000001000.00000 78 D32 -0.05398 -0.06360 0.000001000.00000 79 D33 0.00588 0.05810 0.000001000.00000 80 D34 0.00704 0.07302 0.000001000.00000 81 D35 -0.16497 -0.03505 0.000001000.00000 82 D36 -0.16382 -0.02013 0.000001000.00000 83 D37 -0.05608 -0.02195 0.000001000.00000 84 D38 0.00512 0.09077 0.000001000.00000 85 D39 -0.16562 -0.07359 0.000001000.00000 86 D40 -0.05448 -0.03665 0.000001000.00000 87 D41 0.00672 0.07607 0.000001000.00000 88 D42 -0.16402 -0.08829 0.000001000.00000 RFO step: Lambda0=1.398841552D-06 Lambda=-8.57384053D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00161719 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 ClnCor: largest displacement from symmetrization is 1.73D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 0.00007 0.00000 -0.00044 -0.00044 2.61034 R2 4.04668 -0.00014 0.00000 -0.00192 -0.00191 4.04476 R3 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R4 2.02999 -0.00001 0.00000 0.00002 0.00002 2.03002 R5 2.60975 -0.00029 0.00000 0.00051 0.00051 2.61026 R6 2.03417 -0.00010 0.00000 -0.00002 -0.00002 2.03415 R7 4.05194 0.00036 0.00000 -0.00638 -0.00638 4.04555 R8 2.02932 -0.00001 0.00000 0.00005 0.00005 2.02938 R9 2.02987 0.00000 0.00000 0.00018 0.00018 2.03005 R10 2.60975 -0.00029 0.00000 0.00051 0.00051 2.61026 R11 2.02987 0.00000 0.00000 0.00018 0.00018 2.03005 R12 2.02932 -0.00001 0.00000 0.00005 0.00005 2.02938 R13 2.61079 0.00007 0.00000 -0.00044 -0.00044 2.61034 R14 2.03417 -0.00010 0.00000 -0.00002 -0.00002 2.03415 R15 2.02999 -0.00001 0.00000 0.00002 0.00002 2.03002 R16 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 A1 1.80272 0.00009 0.00000 0.00151 0.00151 1.80423 A2 2.08886 -0.00006 0.00000 -0.00068 -0.00068 2.08818 A3 2.07459 -0.00002 0.00000 0.00015 0.00015 2.07474 A4 1.76195 0.00011 0.00000 0.00110 0.00110 1.76304 A5 1.59526 -0.00002 0.00000 -0.00039 -0.00039 1.59487 A6 2.00261 -0.00002 0.00000 -0.00063 -0.00063 2.00197 A7 2.12349 0.00010 0.00000 -0.00013 -0.00013 2.12336 A8 2.05077 -0.00007 0.00000 -0.00025 -0.00025 2.05052 A9 2.05088 -0.00008 0.00000 -0.00026 -0.00026 2.05062 A10 1.80178 0.00002 0.00000 0.00231 0.00231 1.80408 A11 2.08925 -0.00004 0.00000 -0.00059 -0.00060 2.08865 A12 2.07567 -0.00003 0.00000 -0.00146 -0.00147 2.07420 A13 1.76081 0.00016 0.00000 0.00332 0.00332 1.76413 A14 1.59378 -0.00005 0.00000 0.00058 0.00058 1.59436 A15 2.00293 0.00000 0.00000 -0.00114 -0.00115 2.00178 A16 1.80178 0.00002 0.00000 0.00231 0.00231 1.80408 A17 1.59378 -0.00005 0.00000 0.00058 0.00058 1.59436 A18 1.76081 0.00016 0.00000 0.00332 0.00332 1.76413 A19 2.07567 -0.00003 0.00000 -0.00146 -0.00147 2.07420 A20 2.08925 -0.00004 0.00000 -0.00059 -0.00060 2.08865 A21 2.00293 0.00000 0.00000 -0.00114 -0.00115 2.00178 A22 2.12349 0.00010 0.00000 -0.00013 -0.00013 2.12336 A23 2.05088 -0.00008 0.00000 -0.00026 -0.00026 2.05062 A24 2.05077 -0.00007 0.00000 -0.00025 -0.00025 2.05052 A25 1.80272 0.00009 0.00000 0.00151 0.00151 1.80423 A26 1.59526 -0.00002 0.00000 -0.00039 -0.00039 1.59487 A27 1.76195 0.00011 0.00000 0.00110 0.00110 1.76304 A28 2.07459 -0.00002 0.00000 0.00015 0.00015 2.07474 A29 2.08886 -0.00006 0.00000 -0.00068 -0.00068 2.08818 A30 2.00261 -0.00002 0.00000 -0.00063 -0.00063 2.00197 D1 1.13509 -0.00016 0.00000 -0.00411 -0.00411 1.13098 D2 -1.63802 -0.00002 0.00000 -0.00211 -0.00211 -1.64013 D3 3.07342 0.00001 0.00000 -0.00201 -0.00201 3.07141 D4 0.30030 0.00015 0.00000 0.00000 0.00000 0.30030 D5 -0.59527 -0.00019 0.00000 -0.00460 -0.00460 -0.59987 D6 2.91480 -0.00004 0.00000 -0.00260 -0.00260 2.91220 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09666 0.00001 0.00000 -0.00030 -0.00030 -2.09695 D9 2.16997 0.00001 0.00000 0.00031 0.00031 2.17028 D10 -2.16997 -0.00001 0.00000 -0.00031 -0.00031 -2.17028 D11 2.01656 -0.00001 0.00000 -0.00061 -0.00061 2.01595 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09666 -0.00001 0.00000 0.00030 0.00030 2.09695 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01656 0.00001 0.00000 0.00061 0.00061 -2.01595 D16 -1.13461 0.00019 0.00000 0.00371 0.00371 -1.13090 D17 -3.07106 0.00000 0.00000 -0.00175 -0.00175 -3.07281 D18 0.59377 0.00014 0.00000 0.00530 0.00530 0.59907 D19 1.63848 0.00005 0.00000 0.00171 0.00171 1.64019 D20 -0.29797 -0.00014 0.00000 -0.00376 -0.00375 -0.30172 D21 -2.91632 0.00000 0.00000 0.00329 0.00329 -2.91303 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09720 -0.00004 0.00000 -0.00098 -0.00098 2.09622 D24 -2.16956 -0.00003 0.00000 -0.00163 -0.00164 -2.17120 D25 2.16956 0.00003 0.00000 0.00163 0.00164 2.17120 D26 -2.01642 0.00000 0.00000 0.00065 0.00066 -2.01576 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09720 0.00004 0.00000 0.00098 0.00098 -2.09622 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01642 0.00000 0.00000 -0.00065 -0.00066 2.01576 D31 1.13461 -0.00019 0.00000 -0.00371 -0.00371 1.13090 D32 -1.63848 -0.00005 0.00000 -0.00171 -0.00171 -1.64019 D33 -0.59377 -0.00014 0.00000 -0.00530 -0.00530 -0.59907 D34 2.91632 0.00000 0.00000 -0.00329 -0.00329 2.91303 D35 3.07106 0.00000 0.00000 0.00175 0.00175 3.07281 D36 0.29797 0.00014 0.00000 0.00376 0.00375 0.30172 D37 -1.13509 0.00016 0.00000 0.00411 0.00411 -1.13098 D38 0.59527 0.00019 0.00000 0.00460 0.00460 0.59987 D39 -3.07342 -0.00001 0.00000 0.00201 0.00201 -3.07141 D40 1.63802 0.00002 0.00000 0.00211 0.00211 1.64013 D41 -2.91480 0.00004 0.00000 0.00260 0.00260 -2.91220 D42 -0.30030 -0.00015 0.00000 0.00000 0.00000 -0.30030 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.006980 0.001800 NO RMS Displacement 0.001617 0.001200 NO Predicted change in Energy=-3.587552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477053 2.259593 0.665059 2 6 0 -1.821659 0.945696 0.414053 3 6 0 -0.926585 -0.088322 0.608007 4 6 0 0.605348 0.306080 -0.834462 5 6 0 0.167272 1.457754 -1.458726 6 6 0 0.054581 2.653918 -0.777128 7 1 0 -2.175843 3.043927 0.441908 8 1 0 -2.650676 0.767493 -0.249024 9 1 0 -0.405159 1.345610 -2.363404 10 1 0 0.763360 2.877791 -0.001562 11 1 0 -0.350551 3.513856 -1.276787 12 1 0 -0.805288 2.473937 1.475478 13 1 0 -1.206595 -1.090584 0.342814 14 1 0 -0.220534 -0.018134 1.414599 15 1 0 1.347618 0.385593 -0.061974 16 1 0 0.620633 -0.620158 -1.377705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412256 1.381292 0.000000 4 C 3.225084 2.803259 2.140815 0.000000 5 C 2.803072 2.779452 2.803259 1.381292 0.000000 6 C 2.140397 2.803072 3.225084 2.412256 1.381334 7 H 1.073910 2.128097 3.376273 4.106087 3.408599 8 H 2.106965 1.076428 2.106991 3.340259 3.143354 9 H 3.340047 3.143354 3.340259 2.106991 1.076428 10 H 2.417851 3.253929 3.467754 2.707839 2.120178 11 H 2.571565 3.408599 4.106087 3.376273 2.128097 12 H 1.074239 2.120178 2.707839 3.467754 3.253929 13 H 3.376489 2.128336 1.073900 2.572894 3.409851 14 H 2.707156 2.119826 1.074256 2.417741 3.253403 15 H 3.466875 3.253403 2.417741 1.074256 2.119826 16 H 4.106840 3.409851 2.572894 1.073900 2.128336 6 7 8 9 10 6 C 0.000000 7 H 2.571565 0.000000 8 H 3.340047 2.425903 0.000000 9 H 2.106965 3.726846 3.138020 0.000000 10 H 1.074239 2.977109 4.021224 3.048166 0.000000 11 H 1.073910 2.550772 3.726846 2.425903 1.808750 12 H 2.417851 1.808750 3.048166 4.021224 2.192122 13 H 4.106840 4.247758 2.426540 3.728399 4.443796 14 H 3.466875 3.761061 3.048023 4.020845 3.370451 15 H 2.707156 4.442456 4.020845 3.048023 2.560480 16 H 3.376489 4.955480 3.728399 2.426540 3.761620 11 12 13 14 15 11 H 0.000000 12 H 2.977109 0.000000 13 H 4.955480 3.761620 0.000000 14 H 4.442456 2.560480 1.808643 0.000000 15 H 3.761061 3.370451 2.977743 2.191429 0.000000 16 H 4.247758 4.443796 2.553478 2.977743 1.808643 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692048 1.003788 1.070199 2 6 0 -0.371784 0.182661 1.389726 3 6 0 -0.371784 -1.161215 1.070407 4 6 0 -0.371784 -1.161215 -1.070407 5 6 0 -0.371784 0.182661 -1.389726 6 6 0 0.692048 1.003788 -1.070199 7 1 0 0.631094 2.056150 1.275386 8 1 0 -1.324358 0.650803 1.569010 9 1 0 -1.324358 0.650803 -1.569010 10 1 0 1.686434 0.598180 -1.096061 11 1 0 0.631094 2.056150 -1.275386 12 1 0 1.686434 0.598180 1.096061 13 1 0 -1.241357 -1.756641 1.276739 14 1 0 0.557308 -1.699892 1.095715 15 1 0 0.557308 -1.699892 -1.095715 16 1 0 -1.241357 -1.756641 -1.276739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361200 3.7574987 2.3802027 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8326080357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602801450 A.U. after 13 cycles Convg = 0.7552D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031599 0.000142091 -0.000183205 2 6 -0.000151022 -0.000090618 0.000237458 3 6 0.000052485 -0.000047736 -0.000024539 4 6 -0.000012343 -0.000064426 0.000036503 5 6 0.000256519 0.000014305 -0.000146283 6 6 -0.000214893 0.000078630 0.000048893 7 1 -0.000041634 0.000004147 0.000082803 8 1 0.000132004 0.000028975 -0.000062888 9 1 -0.000071467 -0.000023410 0.000128701 10 1 0.000002634 -0.000009463 -0.000022595 11 1 0.000079759 0.000035400 -0.000031501 12 1 -0.000019357 -0.000015125 -0.000001888 13 1 -0.000024001 -0.000008457 -0.000007739 14 1 -0.000016746 -0.000022718 -0.000005472 15 1 0.000001117 -0.000018119 -0.000022292 16 1 -0.000004654 -0.000003476 -0.000025956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256519 RMS 0.000086785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128492 RMS 0.000040573 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 8 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 --- -0.20703 0.00583 0.01401 0.01536 0.01799 Eigenvalues --- 0.01982 0.03885 0.04073 0.05259 0.06202 Eigenvalues --- 0.06242 0.06275 0.06420 0.06594 0.07257 Eigenvalues --- 0.07586 0.07851 0.08239 0.08281 0.08682 Eigenvalues --- 0.09739 0.10048 0.12285 0.14983 0.15005 Eigenvalues --- 0.15902 0.19247 0.22321 0.34417 0.34436 Eigenvalues --- 0.34436 0.34439 0.34440 0.34440 0.34490 Eigenvalues --- 0.34516 0.34599 0.35790 0.38513 0.40361 Eigenvalues --- 0.40706 0.457521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59365 -0.57882 -0.17835 -0.17835 0.17570 R13 A1 A25 D4 D42 1 0.17570 0.11873 0.11873 0.10006 -0.10006 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05309 0.17570 0.00002 -0.20703 2 R2 -0.58299 -0.57882 0.00000 0.00583 3 R3 0.00409 -0.00384 0.00000 0.01401 4 R4 0.00301 -0.00195 -0.00008 0.01536 5 R5 -0.05310 -0.17835 -0.00005 0.01799 6 R6 0.00000 0.02047 0.00000 0.01982 7 R7 0.58292 0.59365 0.00007 0.03885 8 R8 -0.00410 -0.00707 0.00000 0.04073 9 R9 -0.00301 -0.00291 0.00000 0.05259 10 R10 -0.05310 -0.17835 -0.00002 0.06202 11 R11 -0.00301 -0.00291 0.00003 0.06242 12 R12 -0.00410 -0.00707 0.00000 0.06275 13 R13 0.05309 0.17570 0.00000 0.06420 14 R14 0.00000 0.02047 0.00000 0.06594 15 R15 0.00301 -0.00195 0.00000 0.07257 16 R16 0.00409 -0.00384 -0.00004 0.07586 17 A1 0.10996 0.11873 0.00000 0.07851 18 A2 -0.04440 -0.04665 0.00002 0.08239 19 A3 -0.01440 -0.01757 0.00000 0.08281 20 A4 0.04298 -0.01064 0.00000 0.08682 21 A5 0.00010 0.04944 -0.00001 0.09739 22 A6 -0.02084 -0.01660 0.00002 0.10048 23 A7 -0.00001 -0.02917 0.00017 0.12285 24 A8 -0.00679 0.00933 0.00000 0.14983 25 A9 0.00679 0.01029 -0.00002 0.15005 26 A10 -0.10992 -0.07987 0.00000 0.15902 27 A11 0.04451 0.05678 0.00000 0.19247 28 A12 0.01437 -0.01638 0.00022 0.22321 29 A13 -0.04294 0.05123 0.00000 0.34417 30 A14 -0.00019 -0.05914 0.00000 0.34436 31 A15 0.02086 0.00230 0.00000 0.34436 32 A16 -0.10992 -0.07987 -0.00001 0.34439 33 A17 -0.00019 -0.05914 0.00000 0.34440 34 A18 -0.04294 0.05123 0.00000 0.34440 35 A19 0.01437 -0.01638 -0.00002 0.34490 36 A20 0.04451 0.05678 -0.00003 0.34516 37 A21 0.02086 0.00230 0.00000 0.34599 38 A22 -0.00001 -0.02917 -0.00013 0.35790 39 A23 0.00679 0.01029 0.00000 0.38513 40 A24 -0.00679 0.00933 -0.00001 0.40361 41 A25 0.10996 0.11873 0.00000 0.40706 42 A26 0.00010 0.04944 0.00017 0.45752 43 A27 0.04298 -0.01064 0.000001000.00000 44 A28 -0.01440 -0.01757 0.000001000.00000 45 A29 -0.04440 -0.04665 0.000001000.00000 46 A30 -0.02084 -0.01660 0.000001000.00000 47 D1 0.05549 0.02563 0.000001000.00000 48 D2 0.05414 0.05209 0.000001000.00000 49 D3 0.16513 0.07360 0.000001000.00000 50 D4 0.16378 0.10006 0.000001000.00000 51 D5 -0.00552 -0.09821 0.000001000.00000 52 D6 -0.00688 -0.07176 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00328 -0.01569 0.000001000.00000 55 D9 0.01294 -0.00862 0.000001000.00000 56 D10 -0.01294 0.00862 0.000001000.00000 57 D11 -0.01622 -0.00707 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00328 0.01569 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01622 0.00707 0.000001000.00000 62 D16 0.05556 0.07468 0.000001000.00000 63 D17 0.16519 0.04001 0.000001000.00000 64 D18 -0.00544 -0.04857 0.000001000.00000 65 D19 0.05417 0.04802 0.000001000.00000 66 D20 0.16380 0.01336 0.000001000.00000 67 D21 -0.00684 -0.07522 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00323 -0.04728 0.000001000.00000 70 D24 0.01300 -0.05229 0.000001000.00000 71 D25 -0.01300 0.05229 0.000001000.00000 72 D26 -0.01623 0.00501 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00323 0.04728 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01623 -0.00501 0.000001000.00000 77 D31 -0.05556 -0.07468 0.000001000.00000 78 D32 -0.05417 -0.04802 0.000001000.00000 79 D33 0.00544 0.04857 0.000001000.00000 80 D34 0.00684 0.07522 0.000001000.00000 81 D35 -0.16519 -0.04001 0.000001000.00000 82 D36 -0.16380 -0.01336 0.000001000.00000 83 D37 -0.05549 -0.02563 0.000001000.00000 84 D38 0.00552 0.09821 0.000001000.00000 85 D39 -0.16513 -0.07360 0.000001000.00000 86 D40 -0.05414 -0.05209 0.000001000.00000 87 D41 0.00688 0.07176 0.000001000.00000 88 D42 -0.16378 -0.10006 0.000001000.00000 RFO step: Lambda0=2.390163359D-09 Lambda=-1.32828878D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047264 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 9.18D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 0.00010 0.00000 0.00034 0.00034 2.61069 R2 4.04476 0.00002 0.00000 -0.00094 -0.00094 4.04383 R3 2.02940 0.00001 0.00000 0.00005 0.00005 2.02944 R4 2.03002 -0.00002 0.00000 -0.00004 -0.00004 2.02998 R5 2.61026 0.00007 0.00000 0.00040 0.00040 2.61066 R6 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R7 4.04555 0.00003 0.00000 -0.00166 -0.00166 4.04389 R8 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R9 2.03005 -0.00002 0.00000 -0.00001 -0.00001 2.03004 R10 2.61026 0.00007 0.00000 0.00040 0.00040 2.61066 R11 2.03005 -0.00002 0.00000 -0.00001 -0.00001 2.03004 R12 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R13 2.61034 0.00010 0.00000 0.00034 0.00034 2.61069 R14 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R15 2.03002 -0.00002 0.00000 -0.00004 -0.00004 2.02998 R16 2.02940 0.00001 0.00000 0.00005 0.00005 2.02944 A1 1.80423 -0.00002 0.00000 0.00018 0.00018 1.80441 A2 2.08818 0.00000 0.00000 0.00003 0.00003 2.08821 A3 2.07474 -0.00002 0.00000 -0.00023 -0.00023 2.07451 A4 1.76304 0.00006 0.00000 0.00036 0.00036 1.76341 A5 1.59487 0.00002 0.00000 0.00033 0.00033 1.59521 A6 2.00197 -0.00001 0.00000 -0.00026 -0.00026 2.00171 A7 2.12336 0.00013 0.00000 0.00019 0.00019 2.12354 A8 2.05052 -0.00007 0.00000 -0.00043 -0.00043 2.05009 A9 2.05062 -0.00007 0.00000 -0.00042 -0.00042 2.05020 A10 1.80408 -0.00002 0.00000 0.00032 0.00032 1.80440 A11 2.08865 -0.00002 0.00000 -0.00021 -0.00021 2.08844 A12 2.07420 0.00002 0.00000 -0.00010 -0.00010 2.07411 A13 1.76413 0.00002 0.00000 0.00027 0.00027 1.76441 A14 1.59436 0.00001 0.00000 0.00060 0.00060 1.59496 A15 2.00178 0.00000 0.00000 -0.00030 -0.00030 2.00148 A16 1.80408 -0.00002 0.00000 0.00032 0.00032 1.80440 A17 1.59436 0.00001 0.00000 0.00060 0.00060 1.59496 A18 1.76413 0.00002 0.00000 0.00027 0.00027 1.76441 A19 2.07420 0.00002 0.00000 -0.00010 -0.00010 2.07411 A20 2.08865 -0.00002 0.00000 -0.00021 -0.00021 2.08844 A21 2.00178 0.00000 0.00000 -0.00030 -0.00030 2.00148 A22 2.12336 0.00013 0.00000 0.00019 0.00019 2.12354 A23 2.05062 -0.00007 0.00000 -0.00042 -0.00042 2.05020 A24 2.05052 -0.00007 0.00000 -0.00043 -0.00043 2.05009 A25 1.80423 -0.00002 0.00000 0.00018 0.00018 1.80441 A26 1.59487 0.00002 0.00000 0.00033 0.00033 1.59521 A27 1.76304 0.00006 0.00000 0.00036 0.00036 1.76341 A28 2.07474 -0.00002 0.00000 -0.00023 -0.00023 2.07451 A29 2.08818 0.00000 0.00000 0.00003 0.00003 2.08821 A30 2.00197 -0.00001 0.00000 -0.00026 -0.00026 2.00171 D1 1.13098 -0.00003 0.00000 -0.00066 -0.00066 1.13031 D2 -1.64013 0.00003 0.00000 0.00144 0.00144 -1.63869 D3 3.07141 0.00002 0.00000 -0.00007 -0.00007 3.07134 D4 0.30030 0.00008 0.00000 0.00204 0.00204 0.30234 D5 -0.59987 -0.00003 0.00000 -0.00109 -0.00109 -0.60097 D6 2.91220 0.00003 0.00000 0.00101 0.00101 2.91322 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09695 0.00002 0.00000 0.00011 0.00011 -2.09684 D9 2.17028 0.00002 0.00000 0.00026 0.00026 2.17055 D10 -2.17028 -0.00002 0.00000 -0.00026 -0.00026 -2.17055 D11 2.01595 0.00000 0.00000 -0.00015 -0.00015 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09695 -0.00002 0.00000 -0.00011 -0.00011 2.09684 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01595 0.00000 0.00000 0.00015 0.00015 -2.01580 D16 -1.13090 0.00003 0.00000 0.00059 0.00059 -1.13031 D17 -3.07281 0.00003 0.00000 0.00013 0.00013 -3.07268 D18 0.59907 0.00004 0.00000 0.00147 0.00147 0.60054 D19 1.64019 -0.00003 0.00000 -0.00151 -0.00151 1.63868 D20 -0.30172 -0.00003 0.00000 -0.00198 -0.00198 -0.30370 D21 -2.91303 -0.00002 0.00000 -0.00064 -0.00064 -2.91367 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09622 0.00002 0.00000 0.00013 0.00013 2.09635 D24 -2.17120 0.00002 0.00000 -0.00001 -0.00001 -2.17121 D25 2.17120 -0.00002 0.00000 0.00001 0.00001 2.17121 D26 -2.01576 0.00000 0.00000 0.00014 0.00014 -2.01562 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09622 -0.00002 0.00000 -0.00013 -0.00013 -2.09635 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01576 0.00000 0.00000 -0.00014 -0.00014 2.01562 D31 1.13090 -0.00003 0.00000 -0.00059 -0.00059 1.13031 D32 -1.64019 0.00003 0.00000 0.00151 0.00151 -1.63868 D33 -0.59907 -0.00004 0.00000 -0.00147 -0.00147 -0.60054 D34 2.91303 0.00002 0.00000 0.00064 0.00064 2.91367 D35 3.07281 -0.00003 0.00000 -0.00013 -0.00013 3.07268 D36 0.30172 0.00003 0.00000 0.00198 0.00198 0.30370 D37 -1.13098 0.00003 0.00000 0.00066 0.00066 -1.13031 D38 0.59987 0.00003 0.00000 0.00109 0.00109 0.60097 D39 -3.07141 -0.00002 0.00000 0.00007 0.00007 -3.07134 D40 1.64013 -0.00003 0.00000 -0.00144 -0.00144 1.63869 D41 -2.91220 -0.00003 0.00000 -0.00101 -0.00101 -2.91322 D42 -0.30030 -0.00008 0.00000 -0.00204 -0.00204 -0.30234 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001817 0.001800 NO RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-6.629325D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476970 2.259886 0.664859 2 6 0 -1.821541 0.945713 0.414242 3 6 0 -0.926197 -0.088437 0.607737 4 6 0 0.605108 0.305803 -0.834140 5 6 0 0.167448 1.457786 -1.458590 6 6 0 0.054309 2.654120 -0.776995 7 1 0 -2.176014 3.044104 0.441979 8 1 0 -2.649715 0.767685 -0.249875 9 1 0 -0.406053 1.345324 -2.362508 10 1 0 0.763276 2.878215 -0.001695 11 1 0 -0.350525 3.514084 -1.276902 12 1 0 -0.805526 2.474321 1.475490 13 1 0 -1.206541 -1.090668 0.342637 14 1 0 -0.220559 -0.018698 1.414724 15 1 0 1.347888 0.385105 -0.062126 16 1 0 0.620483 -0.620294 -1.377690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381517 0.000000 3 C 2.412724 1.381503 0.000000 4 C 3.224979 2.802958 2.139937 0.000000 5 C 2.802947 2.779532 2.802958 1.381503 0.000000 6 C 2.139901 2.802947 3.224979 2.412724 1.381517 7 H 1.073935 2.128301 3.376735 4.106266 3.408868 8 H 2.106830 1.076391 2.106883 3.338948 3.142234 9 H 3.338897 3.142234 3.338948 2.106883 1.076391 10 H 2.417712 3.254051 3.467961 2.708374 2.120183 11 H 2.571444 3.408868 4.106266 3.376735 2.128301 12 H 1.074217 2.120183 2.708374 3.467961 3.254051 13 H 3.376859 2.128427 1.073936 2.572354 3.409821 14 H 2.707917 2.119952 1.074252 2.417523 3.253689 15 H 3.467440 3.253689 2.417523 1.074252 2.119952 16 H 4.106915 3.409821 2.572354 1.073936 2.128427 6 7 8 9 10 6 C 0.000000 7 H 2.571444 0.000000 8 H 3.338897 2.425931 0.000000 9 H 2.106830 3.726092 3.135426 0.000000 10 H 1.074217 2.977212 4.020502 3.048036 0.000000 11 H 1.073935 2.551048 3.726092 2.425931 1.808600 12 H 2.417712 1.808600 3.048036 4.020502 2.192338 13 H 4.106915 4.248069 2.426375 3.727284 4.444185 14 H 3.467440 3.761754 3.047964 4.020254 3.371391 15 H 2.707917 4.443229 4.020254 3.047964 2.561449 16 H 3.376859 4.955745 3.727284 2.426375 3.762090 11 12 13 14 15 11 H 0.000000 12 H 2.977212 0.000000 13 H 4.955745 3.762090 0.000000 14 H 4.443229 2.561449 1.808495 0.000000 15 H 3.761754 3.371391 2.977725 2.191841 0.000000 16 H 4.248069 4.444185 2.553192 2.977725 1.808495 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691884 1.004185 1.069951 2 6 0 -0.371668 0.182501 1.389766 3 6 0 -0.371668 -1.161478 1.069968 4 6 0 -0.371668 -1.161478 -1.069968 5 6 0 -0.371668 0.182501 -1.389766 6 6 0 0.691884 1.004185 -1.069951 7 1 0 0.630728 2.056485 1.275524 8 1 0 -1.324518 0.650505 1.567713 9 1 0 -1.324518 0.650505 -1.567713 10 1 0 1.686381 0.598930 -1.096169 11 1 0 0.630728 2.056485 -1.275524 12 1 0 1.686381 0.598930 1.096169 13 1 0 -1.241216 -1.756902 1.276596 14 1 0 0.557339 -1.700263 1.095920 15 1 0 0.557339 -1.700263 -1.095920 16 1 0 -1.241216 -1.756902 -1.276596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349022 3.7587376 2.3802547 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8301164002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602802256 A.U. after 9 cycles Convg = 0.9976D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034808 -0.000060991 -0.000094119 2 6 0.000000446 0.000021092 0.000109273 3 6 -0.000017246 0.000039391 0.000016942 4 6 0.000006367 0.000045470 -0.000005293 5 6 0.000099801 0.000046672 0.000015720 6 6 -0.000073839 -0.000071039 -0.000057367 7 1 -0.000029757 -0.000019025 0.000040715 8 1 0.000049471 0.000006712 -0.000021422 9 1 -0.000023621 -0.000012106 0.000047401 10 1 0.000010773 -0.000007400 0.000013487 11 1 0.000044996 0.000000220 -0.000029673 12 1 0.000014697 -0.000006390 0.000009793 13 1 -0.000017744 0.000015941 -0.000031017 14 1 0.000001687 -0.000005292 0.000001150 15 1 0.000002464 -0.000005092 0.000000419 16 1 -0.000033685 0.000011837 -0.000016007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109273 RMS 0.000038775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092445 RMS 0.000023191 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 8 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 --- -0.20430 0.00583 0.01401 0.01489 0.01801 Eigenvalues --- 0.01983 0.04022 0.04074 0.05261 0.06097 Eigenvalues --- 0.06187 0.06273 0.06421 0.06597 0.07253 Eigenvalues --- 0.07550 0.07850 0.08225 0.08280 0.08682 Eigenvalues --- 0.09750 0.10092 0.11330 0.14974 0.14994 Eigenvalues --- 0.15906 0.19251 0.22116 0.34417 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34496 Eigenvalues --- 0.34532 0.34599 0.35688 0.38512 0.40354 Eigenvalues --- 0.40707 0.462221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60596 -0.57116 -0.17757 -0.17757 0.17713 R13 A1 A25 D5 D38 1 0.17713 0.11853 0.11853 -0.09571 0.09571 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05308 0.17713 -0.00003 -0.20430 2 R2 -0.58305 -0.57116 0.00000 0.00583 3 R3 0.00409 -0.00376 0.00000 0.01401 4 R4 0.00300 -0.00205 -0.00004 0.01489 5 R5 -0.05309 -0.17757 0.00000 0.01801 6 R6 0.00000 0.02092 0.00000 0.01983 7 R7 0.58292 0.60596 0.00004 0.04022 8 R8 -0.00410 -0.00697 0.00000 0.04074 9 R9 -0.00301 -0.00263 0.00000 0.05261 10 R10 -0.05309 -0.17757 -0.00001 0.06097 11 R11 -0.00301 -0.00263 0.00002 0.06187 12 R12 -0.00410 -0.00697 0.00000 0.06273 13 R13 0.05308 0.17713 0.00000 0.06421 14 R14 0.00000 0.02092 0.00000 0.06597 15 R15 0.00300 -0.00205 0.00000 0.07253 16 R16 0.00409 -0.00376 -0.00001 0.07550 17 A1 0.10998 0.11853 0.00000 0.07850 18 A2 -0.04447 -0.04649 0.00000 0.08225 19 A3 -0.01445 -0.01609 0.00000 0.08280 20 A4 0.04300 -0.01323 0.00000 0.08682 21 A5 0.00008 0.04748 -0.00001 0.09750 22 A6 -0.02088 -0.01596 -0.00002 0.10092 23 A7 -0.00001 -0.02747 0.00010 0.11330 24 A8 -0.00676 0.00968 0.00000 0.14974 25 A9 0.00676 0.01040 0.00000 0.14994 26 A10 -0.10989 -0.08088 0.00000 0.15906 27 A11 0.04457 0.05691 0.00000 0.19251 28 A12 0.01446 -0.01618 0.00007 0.22116 29 A13 -0.04298 0.05201 0.00000 0.34417 30 A14 -0.00020 -0.05781 0.00000 0.34436 31 A15 0.02091 0.00154 0.00000 0.34436 32 A16 -0.10989 -0.08088 0.00001 0.34440 33 A17 -0.00020 -0.05781 0.00000 0.34440 34 A18 -0.04298 0.05201 0.00000 0.34440 35 A19 0.01446 -0.01618 0.00001 0.34496 36 A20 0.04457 0.05691 0.00001 0.34532 37 A21 0.02091 0.00154 0.00000 0.34599 38 A22 -0.00001 -0.02747 -0.00005 0.35688 39 A23 0.00676 0.01040 0.00000 0.38512 40 A24 -0.00676 0.00968 0.00001 0.40354 41 A25 0.10998 0.11853 0.00000 0.40707 42 A26 0.00008 0.04748 -0.00015 0.46222 43 A27 0.04300 -0.01323 0.000001000.00000 44 A28 -0.01445 -0.01609 0.000001000.00000 45 A29 -0.04447 -0.04649 0.000001000.00000 46 A30 -0.02088 -0.01596 0.000001000.00000 47 D1 0.05541 0.02615 0.000001000.00000 48 D2 0.05408 0.04588 0.000001000.00000 49 D3 0.16508 0.07084 0.000001000.00000 50 D4 0.16374 0.09057 0.000001000.00000 51 D5 -0.00555 -0.09571 0.000001000.00000 52 D6 -0.00688 -0.07598 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00327 -0.01671 0.000001000.00000 55 D9 0.01297 -0.00955 0.000001000.00000 56 D10 -0.01297 0.00955 0.000001000.00000 57 D11 -0.01624 -0.00716 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00327 0.01671 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01624 0.00716 0.000001000.00000 62 D16 0.05558 0.07451 0.000001000.00000 63 D17 0.16519 0.03948 0.000001000.00000 64 D18 -0.00541 -0.04774 0.000001000.00000 65 D19 0.05416 0.05463 0.000001000.00000 66 D20 0.16378 0.01960 0.000001000.00000 67 D21 -0.00682 -0.06762 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00324 -0.04698 0.000001000.00000 70 D24 0.01301 -0.05237 0.000001000.00000 71 D25 -0.01301 0.05237 0.000001000.00000 72 D26 -0.01624 0.00539 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00324 0.04698 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01624 -0.00539 0.000001000.00000 77 D31 -0.05558 -0.07451 0.000001000.00000 78 D32 -0.05416 -0.05463 0.000001000.00000 79 D33 0.00541 0.04774 0.000001000.00000 80 D34 0.00682 0.06762 0.000001000.00000 81 D35 -0.16519 -0.03948 0.000001000.00000 82 D36 -0.16378 -0.01960 0.000001000.00000 83 D37 -0.05541 -0.02615 0.000001000.00000 84 D38 0.00555 0.09571 0.000001000.00000 85 D39 -0.16508 -0.07084 0.000001000.00000 86 D40 -0.05408 -0.04588 0.000001000.00000 87 D41 0.00688 0.07598 0.000001000.00000 88 D42 -0.16374 -0.09057 0.000001000.00000 RFO step: Lambda0=5.468931294D-09 Lambda=-3.61065621D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026042 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 -0.00009 0.00000 -0.00013 -0.00013 2.61056 R2 4.04383 0.00004 0.00000 -0.00055 -0.00055 4.04328 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.02998 0.00002 0.00000 0.00006 0.00006 2.03004 R5 2.61066 -0.00006 0.00000 -0.00015 -0.00015 2.61051 R6 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03405 R7 4.04389 0.00000 0.00000 -0.00051 -0.00051 4.04338 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R9 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R10 2.61066 -0.00006 0.00000 -0.00015 -0.00015 2.61051 R11 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R13 2.61069 -0.00009 0.00000 -0.00013 -0.00013 2.61056 R14 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03405 R15 2.02998 0.00002 0.00000 0.00006 0.00006 2.03004 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80441 0.00000 0.00000 0.00013 0.00013 1.80454 A2 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08809 A3 2.07451 0.00000 0.00000 -0.00013 -0.00013 2.07438 A4 1.76341 0.00004 0.00000 0.00044 0.00044 1.76385 A5 1.59521 0.00000 0.00000 0.00006 0.00006 1.59526 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12354 0.00003 0.00000 0.00008 0.00008 2.12362 A8 2.05009 -0.00002 0.00000 -0.00017 -0.00017 2.04993 A9 2.05020 -0.00002 0.00000 -0.00024 -0.00024 2.04996 A10 1.80440 0.00000 0.00000 0.00013 0.00013 1.80453 A11 2.08844 -0.00002 0.00000 -0.00026 -0.00026 2.08818 A12 2.07411 0.00001 0.00000 0.00010 0.00010 2.07421 A13 1.76441 0.00000 0.00000 -0.00007 -0.00007 1.76434 A14 1.59496 0.00000 0.00000 0.00024 0.00024 1.59519 A15 2.00148 0.00001 0.00000 0.00003 0.00003 2.00151 A16 1.80440 0.00000 0.00000 0.00013 0.00013 1.80453 A17 1.59496 0.00000 0.00000 0.00024 0.00024 1.59519 A18 1.76441 0.00000 0.00000 -0.00007 -0.00007 1.76434 A19 2.07411 0.00001 0.00000 0.00010 0.00010 2.07421 A20 2.08844 -0.00002 0.00000 -0.00026 -0.00026 2.08818 A21 2.00148 0.00001 0.00000 0.00003 0.00003 2.00151 A22 2.12354 0.00003 0.00000 0.00008 0.00008 2.12362 A23 2.05020 -0.00002 0.00000 -0.00024 -0.00024 2.04996 A24 2.05009 -0.00002 0.00000 -0.00017 -0.00017 2.04993 A25 1.80441 0.00000 0.00000 0.00013 0.00013 1.80454 A26 1.59521 0.00000 0.00000 0.00006 0.00006 1.59526 A27 1.76341 0.00004 0.00000 0.00044 0.00044 1.76385 A28 2.07451 0.00000 0.00000 -0.00013 -0.00013 2.07438 A29 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08809 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13031 -0.00002 0.00000 -0.00031 -0.00031 1.13000 D2 -1.63869 0.00001 0.00000 0.00072 0.00072 -1.63797 D3 3.07134 0.00002 0.00000 0.00027 0.00027 3.07161 D4 0.30234 0.00004 0.00000 0.00131 0.00131 0.30364 D5 -0.60097 -0.00001 0.00000 -0.00041 -0.00041 -0.60138 D6 2.91322 0.00001 0.00000 0.00062 0.00062 2.91384 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00001 0.00000 0.00010 0.00010 -2.09674 D9 2.17055 0.00000 0.00000 0.00010 0.00010 2.17065 D10 -2.17055 0.00000 0.00000 -0.00010 -0.00010 -2.17065 D11 2.01580 0.00001 0.00000 0.00000 0.00000 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00001 0.00000 -0.00010 -0.00010 2.09674 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 -0.00001 0.00000 0.00000 0.00000 -2.01580 D16 -1.13031 0.00001 0.00000 0.00031 0.00031 -1.12999 D17 -3.07268 0.00003 0.00000 0.00044 0.00044 -3.07225 D18 0.60054 0.00002 0.00000 0.00070 0.00070 0.60124 D19 1.63868 -0.00001 0.00000 -0.00070 -0.00070 1.63797 D20 -0.30370 0.00000 0.00000 -0.00058 -0.00058 -0.30428 D21 -2.91367 -0.00001 0.00000 -0.00031 -0.00031 -2.91398 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09635 0.00001 0.00000 0.00019 0.00019 2.09654 D24 -2.17121 0.00002 0.00000 0.00027 0.00027 -2.17095 D25 2.17121 -0.00002 0.00000 -0.00027 -0.00027 2.17095 D26 -2.01562 -0.00001 0.00000 -0.00008 -0.00008 -2.01570 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09635 -0.00001 0.00000 -0.00019 -0.00019 -2.09654 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01562 0.00001 0.00000 0.00008 0.00008 2.01570 D31 1.13031 -0.00001 0.00000 -0.00031 -0.00031 1.12999 D32 -1.63868 0.00001 0.00000 0.00070 0.00070 -1.63797 D33 -0.60054 -0.00002 0.00000 -0.00070 -0.00070 -0.60124 D34 2.91367 0.00001 0.00000 0.00031 0.00031 2.91398 D35 3.07268 -0.00003 0.00000 -0.00044 -0.00044 3.07225 D36 0.30370 0.00000 0.00000 0.00058 0.00058 0.30428 D37 -1.13031 0.00002 0.00000 0.00031 0.00031 -1.13000 D38 0.60097 0.00001 0.00000 0.00041 0.00041 0.60138 D39 -3.07134 -0.00002 0.00000 -0.00027 -0.00027 -3.07161 D40 1.63869 -0.00001 0.00000 -0.00072 -0.00072 1.63797 D41 -2.91322 -0.00001 0.00000 -0.00062 -0.00062 -2.91384 D42 -0.30234 -0.00004 0.00000 -0.00131 -0.00131 -0.30364 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001008 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-1.777936D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 3.3657 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5481 3.3657 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3851 60.9441 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6457 121.8678 112.9093 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8607 121.6552 113.0385 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0357 98.0297 111.4247 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3985 112.0451 112.9198 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6897 116.4765 106.6536 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6701 125.2894 125.2894 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4618 118.9807 115.7254 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4678 115.7254 118.9807 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3845 100.0 60.9441 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6588 112.9093 121.8678 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8376 113.0385 121.6552 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.093 111.4247 98.0297 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3843 112.9198 112.0451 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6762 106.6536 116.4765 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3845 100.0 60.9441 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3843 112.9198 112.0451 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.093 111.4247 98.0297 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8376 113.0385 121.6552 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6588 112.9093 121.8678 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6762 106.6536 116.4765 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6701 125.2894 125.2894 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4678 115.7254 118.9807 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4618 118.9807 115.7254 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3851 60.9441 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3985 112.0451 112.9198 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0357 98.0297 111.4247 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8607 121.6552 113.0385 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6457 121.8678 112.9093 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6897 116.4765 106.6536 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7621 98.6184 118.6448 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8901 -80.5744 -60.5714 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9749 179.5722 -122.853 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3227 0.3794 57.9308 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4329 -0.698 -1.6673 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.915 -179.8908 179.1165 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1401 -115.0077 -120.398 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3631 122.1121 119.5913 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3631 -122.1121 -119.5913 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4968 122.8802 120.0107 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1401 115.0077 120.398 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4968 -122.8802 -120.0107 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7618 -118.6448 -98.6184 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0517 122.853 -179.5722 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4083 1.6673 0.698 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8892 60.5714 80.5744 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4008 -57.9308 -0.3794 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9408 -179.1165 179.8908 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1119 120.398 115.0077 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4014 -119.5913 -122.1121 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4014 119.5913 122.1121 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4867 -120.0107 -122.8802 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1119 -120.398 -115.0077 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4867 120.0107 122.8802 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7618 118.6448 98.6184 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8892 -60.5714 -80.5744 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4083 -1.6673 -0.698 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9408 179.1165 -179.8908 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0517 -122.853 179.5722 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4008 57.9308 0.3794 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7621 -98.6184 -118.6448 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4329 0.698 1.6673 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9749 -179.5722 122.853 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8901 80.5744 60.5714 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.915 179.8908 -179.1165 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3227 -0.3794 -57.9308 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476970 2.259886 0.664859 2 6 0 -1.821541 0.945713 0.414242 3 6 0 -0.926197 -0.088437 0.607737 4 6 0 0.605108 0.305803 -0.834140 5 6 0 0.167448 1.457786 -1.458590 6 6 0 0.054309 2.654120 -0.776995 7 1 0 -2.176014 3.044104 0.441979 8 1 0 -2.649715 0.767685 -0.249875 9 1 0 -0.406053 1.345324 -2.362508 10 1 0 0.763276 2.878215 -0.001695 11 1 0 -0.350525 3.514084 -1.276902 12 1 0 -0.805526 2.474321 1.475490 13 1 0 -1.206541 -1.090668 0.342637 14 1 0 -0.220559 -0.018698 1.414724 15 1 0 1.347888 0.385105 -0.062126 16 1 0 0.620483 -0.620294 -1.377690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381517 0.000000 3 C 2.412724 1.381503 0.000000 4 C 3.224979 2.802958 2.139937 0.000000 5 C 2.802947 2.779532 2.802958 1.381503 0.000000 6 C 2.139901 2.802947 3.224979 2.412724 1.381517 7 H 1.073935 2.128301 3.376735 4.106266 3.408868 8 H 2.106830 1.076391 2.106883 3.338948 3.142234 9 H 3.338897 3.142234 3.338948 2.106883 1.076391 10 H 2.417712 3.254051 3.467961 2.708374 2.120183 11 H 2.571444 3.408868 4.106266 3.376735 2.128301 12 H 1.074217 2.120183 2.708374 3.467961 3.254051 13 H 3.376859 2.128427 1.073936 2.572354 3.409821 14 H 2.707917 2.119952 1.074252 2.417523 3.253689 15 H 3.467440 3.253689 2.417523 1.074252 2.119952 16 H 4.106915 3.409821 2.572354 1.073936 2.128427 6 7 8 9 10 6 C 0.000000 7 H 2.571444 0.000000 8 H 3.338897 2.425931 0.000000 9 H 2.106830 3.726092 3.135426 0.000000 10 H 1.074217 2.977212 4.020502 3.048036 0.000000 11 H 1.073935 2.551048 3.726092 2.425931 1.808600 12 H 2.417712 1.808600 3.048036 4.020502 2.192338 13 H 4.106915 4.248069 2.426375 3.727284 4.444185 14 H 3.467440 3.761754 3.047964 4.020254 3.371391 15 H 2.707917 4.443229 4.020254 3.047964 2.561449 16 H 3.376859 4.955745 3.727284 2.426375 3.762090 11 12 13 14 15 11 H 0.000000 12 H 2.977212 0.000000 13 H 4.955745 3.762090 0.000000 14 H 4.443229 2.561449 1.808495 0.000000 15 H 3.761754 3.371391 2.977725 2.191841 0.000000 16 H 4.248069 4.444185 2.553192 2.977725 1.808495 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691884 1.004185 1.069951 2 6 0 -0.371668 0.182501 1.389766 3 6 0 -0.371668 -1.161478 1.069968 4 6 0 -0.371668 -1.161478 -1.069968 5 6 0 -0.371668 0.182501 -1.389766 6 6 0 0.691884 1.004185 -1.069951 7 1 0 0.630728 2.056485 1.275524 8 1 0 -1.324518 0.650505 1.567713 9 1 0 -1.324518 0.650505 -1.567713 10 1 0 1.686381 0.598930 -1.096169 11 1 0 0.630728 2.056485 -1.275524 12 1 0 1.686381 0.598930 1.096169 13 1 0 -1.241216 -1.756902 1.276596 14 1 0 0.557339 -1.700263 1.095920 15 1 0 0.557339 -1.700263 -1.095920 16 1 0 -1.241216 -1.756902 -1.276596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349022 3.7587376 2.3802547 ********************************************************************** 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 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52294 -0.50443 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00491 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09467 1.12983 1.16182 1.18654 Alpha virt. eigenvalues -- 1.25683 1.25791 1.31738 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37365 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46685 1.47399 1.61234 1.78582 Alpha virt. eigenvalues -- 1.84861 1.86662 1.97383 2.11085 2.63443 Alpha virt. eigenvalues -- 2.69596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342198 0.439279 -0.105838 -0.020013 -0.033004 0.081093 2 C 0.439279 5.281992 0.439213 -0.032995 -0.086040 -0.033004 3 C -0.105838 0.439213 5.342095 0.081200 -0.032995 -0.020013 4 C -0.020013 -0.032995 0.081200 5.342095 0.439213 -0.105838 5 C -0.033004 -0.086040 -0.032995 0.439213 5.281992 0.439279 6 C 0.081093 -0.033004 -0.020013 -0.105838 0.439279 5.342198 7 H 0.392446 -0.044216 0.003246 0.000120 0.000419 -0.009506 8 H -0.043431 0.407740 -0.043422 0.000470 -0.000295 0.000475 9 H 0.000475 -0.000295 0.000470 -0.043422 0.407740 -0.043431 10 H -0.016280 -0.000076 0.000331 0.000912 -0.054283 0.395203 11 H -0.009506 0.000419 0.000120 0.003246 -0.044216 0.392446 12 H 0.395203 -0.054283 0.000912 0.000331 -0.000076 -0.016280 13 H 0.003244 -0.044184 0.392448 -0.009487 0.000416 0.000121 14 H 0.000913 -0.054341 0.395200 -0.016302 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016302 0.395200 -0.054341 0.000913 16 H 0.000121 0.000416 -0.009487 0.392448 -0.044184 0.003244 7 8 9 10 11 12 1 C 0.392446 -0.043431 0.000475 -0.016280 -0.009506 0.395203 2 C -0.044216 0.407740 -0.000295 -0.000076 0.000419 -0.054283 3 C 0.003246 -0.043422 0.000470 0.000331 0.000120 0.000912 4 C 0.000120 0.000470 -0.043422 0.000912 0.003246 0.000331 5 C 0.000419 -0.000295 0.407740 -0.054283 -0.044216 -0.000076 6 C -0.009506 0.000475 -0.043431 0.395203 0.392446 -0.016280 7 H 0.468325 -0.002365 -0.000007 0.000227 -0.000082 -0.023481 8 H -0.002365 0.469650 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469650 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477359 -0.023481 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023481 0.468325 0.000227 12 H -0.023481 0.002370 -0.000006 -0.001577 0.000227 0.477359 13 H -0.000059 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000121 2 C -0.044184 -0.054341 -0.000075 0.000416 3 C 0.392448 0.395200 -0.016302 -0.009487 4 C -0.009487 -0.016302 0.395200 0.392448 5 C 0.000416 -0.000075 -0.054341 -0.044184 6 C 0.000121 0.000333 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468320 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477492 -0.001578 0.000227 15 H 0.000227 -0.001578 0.477492 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468320 Mulliken atomic charges: 1 1 C -0.427233 2 C -0.219550 3 C -0.427179 4 C -0.427179 5 C -0.219550 6 C -0.427233 7 H 0.214966 8 H 0.208784 9 H 0.208784 10 H 0.217661 11 H 0.214966 12 H 0.217661 13 H 0.214933 14 H 0.217617 15 H 0.217617 16 H 0.214933 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005371 4 C 0.005371 5 C -0.010766 6 C 0.005394 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1425 Y= -0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7973 ZZ= -44.8222 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8330 YY= 3.0959 ZZ= -5.9289 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2846 YYY= 1.3943 ZZZ= 0.0000 XYY= -0.2883 XXY= -1.3866 XXZ= 0.0000 XZZ= -2.0273 YZZ= 0.9849 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5759 YYYY= -267.2334 ZZZZ= -435.1642 XXXY= -44.7611 XXXZ= 0.0000 YYYX= -41.7280 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2784 XXZZ= -83.8508 YYZZ= -108.6155 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0160 N-N= 2.288301164002D+02 E-N=-9.960054471941D+02 KE= 2.312129057886D+02 Symmetry A' KE= 1.154362386074D+02 Symmetry A" KE= 1.157766671812D+02 1|1|UNPC-CHWS-106|FTS|RHF|3-21G|C6H10|DL2310|04-Dec-2012|0||# opt=qst2 freq hf/3-21g geom=connectivity||boatTStrial2||0,1|C,-1.4769704621,2. 2598863887,0.6648587978|C,-1.8215412478,0.9457132985,0.4142421227|C,-0 .9261965746,-0.0884370568,0.6077366793|C,0.6051080955,0.3058031198,-0. 834140417|C,0.1674475099,1.4577859739,-1.4585904955|C,0.0543089615,2.6 541200655,-0.7769945264|H,-2.1760143752,3.0441043722,0.4419790249|H,-2 .6497145441,0.7676848318,-0.2498751766|H,-0.4060531723,1.3453239344,-2 .3625076311|H,0.7632761111,2.8782154476,-0.0016948365|H,-0.3505250477, 3.5140835011,-1.2769024636|H,-0.8055259389,2.4743214288,1.4754898077|H ,-1.2065405536,-1.0906682453,0.3426365628|H,-0.2205586284,-0.018697676 ,1.4147240821|H,1.3478878993,0.3851048123,-0.0621258023|H,0.6204830288 ,-0.6202941167,-1.3776895807||Version=EM64W-G09RevC.01|State=1-A'|HF=- 231.6028023|RMSD=9.976e-009|RMSF=3.878e-005|Dipole=0.041083,0.0088086, 0.0460395|Quadrupole=-1.2428225,2.1275466,-0.8847241,-0.9217044,3.1094 694,0.8080879|PG=CS [X(C6H10)]||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 14:27:46 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlab\boatTStrial2.chk ------------ boatTStrial2 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4769704621,2.2598863887,0.6648587978 C,0,-1.8215412478,0.9457132985,0.4142421227 C,0,-0.9261965746,-0.0884370568,0.6077366793 C,0,0.6051080955,0.3058031198,-0.834140417 C,0,0.1674475099,1.4577859739,-1.4585904955 C,0,0.0543089615,2.6541200655,-0.7769945264 H,0,-2.1760143752,3.0441043722,0.4419790249 H,0,-2.6497145441,0.7676848318,-0.2498751766 H,0,-0.4060531723,1.3453239344,-2.3625076311 H,0,0.7632761111,2.8782154476,-0.0016948365 H,0,-0.3505250477,3.5140835011,-1.2769024636 H,0,-0.8055259389,2.4743214288,1.4754898077 H,0,-1.2065405536,-1.0906682453,0.3426365628 H,0,-0.2205586284,-0.018697676,1.4147240821 H,0,1.3478878993,0.3851048123,-0.0621258023 H,0,0.6204830288,-0.6202941167,-1.3776895807 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 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) 2.1399 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) 1.3815 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) 103.3851 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6457 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8607 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0357 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3985 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6897 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6701 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4618 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4678 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3845 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6588 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8376 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.093 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3843 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6762 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3845 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3843 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.093 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8376 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6588 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6762 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6701 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4678 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4618 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3851 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3985 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0357 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8607 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6457 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6897 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7621 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8901 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9749 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3227 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4329 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.915 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1401 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3631 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3631 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4968 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1401 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4968 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7618 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0517 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4083 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8892 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4008 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9408 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1119 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4014 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4014 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4867 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1119 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4867 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7618 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8892 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4083 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9408 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0517 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4008 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7621 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4329 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9749 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8901 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.915 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3227 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 -1.476970 2.259886 0.664859 2 6 0 -1.821541 0.945713 0.414242 3 6 0 -0.926197 -0.088437 0.607737 4 6 0 0.605108 0.305803 -0.834140 5 6 0 0.167448 1.457786 -1.458590 6 6 0 0.054309 2.654120 -0.776995 7 1 0 -2.176014 3.044104 0.441979 8 1 0 -2.649715 0.767685 -0.249875 9 1 0 -0.406053 1.345324 -2.362508 10 1 0 0.763276 2.878215 -0.001695 11 1 0 -0.350525 3.514084 -1.276902 12 1 0 -0.805526 2.474321 1.475490 13 1 0 -1.206541 -1.090668 0.342637 14 1 0 -0.220559 -0.018698 1.414724 15 1 0 1.347888 0.385105 -0.062126 16 1 0 0.620483 -0.620294 -1.377690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381517 0.000000 3 C 2.412724 1.381503 0.000000 4 C 3.224979 2.802958 2.139937 0.000000 5 C 2.802947 2.779532 2.802958 1.381503 0.000000 6 C 2.139901 2.802947 3.224979 2.412724 1.381517 7 H 1.073935 2.128301 3.376735 4.106266 3.408868 8 H 2.106830 1.076391 2.106883 3.338948 3.142234 9 H 3.338897 3.142234 3.338948 2.106883 1.076391 10 H 2.417712 3.254051 3.467961 2.708374 2.120183 11 H 2.571444 3.408868 4.106266 3.376735 2.128301 12 H 1.074217 2.120183 2.708374 3.467961 3.254051 13 H 3.376859 2.128427 1.073936 2.572354 3.409821 14 H 2.707917 2.119952 1.074252 2.417523 3.253689 15 H 3.467440 3.253689 2.417523 1.074252 2.119952 16 H 4.106915 3.409821 2.572354 1.073936 2.128427 6 7 8 9 10 6 C 0.000000 7 H 2.571444 0.000000 8 H 3.338897 2.425931 0.000000 9 H 2.106830 3.726092 3.135426 0.000000 10 H 1.074217 2.977212 4.020502 3.048036 0.000000 11 H 1.073935 2.551048 3.726092 2.425931 1.808600 12 H 2.417712 1.808600 3.048036 4.020502 2.192338 13 H 4.106915 4.248069 2.426375 3.727284 4.444185 14 H 3.467440 3.761754 3.047964 4.020254 3.371391 15 H 2.707917 4.443229 4.020254 3.047964 2.561449 16 H 3.376859 4.955745 3.727284 2.426375 3.762090 11 12 13 14 15 11 H 0.000000 12 H 2.977212 0.000000 13 H 4.955745 3.762090 0.000000 14 H 4.443229 2.561449 1.808495 0.000000 15 H 3.761754 3.371391 2.977725 2.191841 0.000000 16 H 4.248069 4.444185 2.553192 2.977725 1.808495 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691884 1.004185 1.069951 2 6 0 -0.371668 0.182501 1.389766 3 6 0 -0.371668 -1.161478 1.069968 4 6 0 -0.371668 -1.161478 -1.069968 5 6 0 -0.371668 0.182501 -1.389766 6 6 0 0.691884 1.004185 -1.069951 7 1 0 0.630728 2.056485 1.275524 8 1 0 -1.324518 0.650505 1.567713 9 1 0 -1.324518 0.650505 -1.567713 10 1 0 1.686381 0.598930 -1.096169 11 1 0 0.630728 2.056485 -1.275524 12 1 0 1.686381 0.598930 1.096169 13 1 0 -1.241216 -1.756902 1.276596 14 1 0 0.557339 -1.700263 1.095920 15 1 0 0.557339 -1.700263 -1.095920 16 1 0 -1.241216 -1.756902 -1.276596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349022 3.7587376 2.3802547 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8301164002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: H:\3rdyearlab\boatTStrial2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602802256 A.U. after 1 cycles Convg = 0.7981D-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=4652591. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D+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= 2.03D+00 4.17D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-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 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.47D-13 3.06D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.31D-14 5.61D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.01D-02 1.26D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.89D-03 2.54D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.61D-05 1.33D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 3.71D-07 1.06D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.72D-09 1.44D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.68D-11 1.51D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.09D-13 1.01D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.21D-15 5.93D-09. Inverted reduced A of dimension 172 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52294 -0.50443 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00491 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09467 1.12983 1.16182 1.18654 Alpha virt. eigenvalues -- 1.25683 1.25791 1.31738 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37365 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46685 1.47399 1.61234 1.78582 Alpha virt. eigenvalues -- 1.84861 1.86662 1.97383 2.11085 2.63443 Alpha virt. eigenvalues -- 2.69596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342198 0.439279 -0.105838 -0.020013 -0.033004 0.081093 2 C 0.439279 5.281992 0.439213 -0.032995 -0.086040 -0.033004 3 C -0.105838 0.439213 5.342095 0.081200 -0.032995 -0.020013 4 C -0.020013 -0.032995 0.081200 5.342095 0.439213 -0.105838 5 C -0.033004 -0.086040 -0.032995 0.439213 5.281992 0.439279 6 C 0.081093 -0.033004 -0.020013 -0.105838 0.439279 5.342198 7 H 0.392446 -0.044216 0.003246 0.000120 0.000419 -0.009506 8 H -0.043431 0.407740 -0.043422 0.000470 -0.000295 0.000475 9 H 0.000475 -0.000295 0.000470 -0.043422 0.407740 -0.043431 10 H -0.016280 -0.000076 0.000331 0.000912 -0.054283 0.395203 11 H -0.009506 0.000419 0.000120 0.003246 -0.044216 0.392446 12 H 0.395203 -0.054283 0.000912 0.000331 -0.000076 -0.016280 13 H 0.003244 -0.044184 0.392448 -0.009487 0.000416 0.000121 14 H 0.000913 -0.054341 0.395200 -0.016302 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016302 0.395200 -0.054341 0.000913 16 H 0.000121 0.000416 -0.009487 0.392448 -0.044184 0.003244 7 8 9 10 11 12 1 C 0.392446 -0.043431 0.000475 -0.016280 -0.009506 0.395203 2 C -0.044216 0.407740 -0.000295 -0.000076 0.000419 -0.054283 3 C 0.003246 -0.043422 0.000470 0.000331 0.000120 0.000912 4 C 0.000120 0.000470 -0.043422 0.000912 0.003246 0.000331 5 C 0.000419 -0.000295 0.407740 -0.054283 -0.044216 -0.000076 6 C -0.009506 0.000475 -0.043431 0.395203 0.392446 -0.016280 7 H 0.468325 -0.002365 -0.000007 0.000227 -0.000082 -0.023481 8 H -0.002365 0.469650 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469650 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477359 -0.023481 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023481 0.468325 0.000227 12 H -0.023481 0.002370 -0.000006 -0.001577 0.000227 0.477359 13 H -0.000059 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000121 2 C -0.044184 -0.054341 -0.000075 0.000416 3 C 0.392448 0.395200 -0.016302 -0.009487 4 C -0.009487 -0.016302 0.395200 0.392448 5 C 0.000416 -0.000075 -0.054341 -0.044184 6 C 0.000121 0.000333 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468320 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477492 -0.001578 0.000227 15 H 0.000227 -0.001578 0.477492 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468320 Mulliken atomic charges: 1 1 C -0.427233 2 C -0.219550 3 C -0.427179 4 C -0.427179 5 C -0.219550 6 C -0.427233 7 H 0.214966 8 H 0.208784 9 H 0.208784 10 H 0.217661 11 H 0.214966 12 H 0.217661 13 H 0.214933 14 H 0.217617 15 H 0.217617 16 H 0.214933 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005371 4 C 0.005371 5 C -0.010766 6 C 0.005394 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064227 2 C -0.168821 3 C 0.064396 4 C 0.064396 5 C -0.168821 6 C 0.064227 7 H 0.004969 8 H 0.022931 9 H 0.022931 10 H 0.003732 11 H 0.004969 12 H 0.003732 13 H 0.004914 14 H 0.003652 15 H 0.003652 16 H 0.004914 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072928 2 C -0.145890 3 C 0.072962 4 C 0.072962 5 C -0.145890 6 C 0.072928 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1425 Y= -0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7973 ZZ= -44.8222 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8330 YY= 3.0959 ZZ= -5.9289 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2846 YYY= 1.3943 ZZZ= 0.0000 XYY= -0.2883 XXY= -1.3866 XXZ= 0.0000 XZZ= -2.0273 YZZ= 0.9849 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5759 YYYY= -267.2334 ZZZZ= -435.1642 XXXY= -44.7611 XXXZ= 0.0000 YYYX= -41.7280 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2784 XXZZ= -83.8508 YYZZ= -108.6155 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0160 N-N= 2.288301164002D+02 E-N=-9.960054472233D+02 KE= 2.312129057975D+02 Symmetry A' KE= 1.154362386199D+02 Symmetry A" KE= 1.157766671776D+02 Exact polarizability: 54.977 9.459 69.595 0.000 0.000 63.747 Approx polarizability: 52.756 10.513 68.997 0.000 0.000 59.554 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2037 -1.5542 -0.0010 -0.0006 0.0019 4.2284 Low frequencies --- 7.6247 155.3739 382.0814 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -840.2037 155.3738 382.0814 Red. masses -- 8.4479 2.2247 5.3923 Frc consts -- 3.5137 0.0316 0.4638 IR Inten -- 1.6125 0.0000 0.0605 Raman Activ -- 27.0400 0.1944 42.0949 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.40 0.12 -0.11 -0.01 0.00 0.01 0.29 2 6 0.05 0.11 0.00 0.02 0.04 0.00 0.00 0.00 0.19 3 6 0.00 -0.07 -0.40 -0.16 0.03 0.01 -0.01 -0.01 0.29 4 6 0.00 -0.07 0.40 0.16 -0.03 0.01 -0.01 -0.01 -0.29 5 6 0.05 0.11 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.05 -0.04 -0.40 -0.12 0.11 -0.01 0.00 0.01 -0.29 7 1 -0.02 0.03 0.02 0.31 -0.11 0.05 0.02 0.01 0.28 8 1 0.02 0.05 0.00 0.08 0.17 0.00 0.03 -0.01 0.36 9 1 0.02 0.05 0.00 -0.08 -0.17 0.00 0.03 -0.01 -0.36 10 1 -0.05 -0.04 0.27 -0.06 0.27 -0.12 0.00 0.00 -0.08 11 1 -0.02 0.03 -0.02 -0.31 0.11 0.05 0.02 0.01 -0.28 12 1 -0.05 -0.04 -0.27 0.06 -0.27 -0.12 0.00 0.00 0.08 13 1 0.03 0.00 -0.02 -0.28 0.18 -0.05 0.00 -0.02 0.28 14 1 0.00 -0.07 0.27 -0.25 -0.12 0.12 0.00 0.00 0.08 15 1 0.00 -0.07 -0.27 0.25 0.12 0.12 0.00 0.00 -0.08 16 1 0.03 0.00 0.02 0.28 -0.18 -0.05 0.00 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.2665 442.0096 459.4049 Red. masses -- 4.5464 2.1411 2.1543 Frc consts -- 0.4185 0.2465 0.2679 IR Inten -- 0.0000 12.1947 0.0036 Raman Activ -- 21.0864 18.1843 1.7880 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2110 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 0.21 -0.08 0.04 -0.08 -0.02 0.06 -0.07 2 6 0.06 0.12 0.00 0.01 0.00 0.15 0.11 -0.05 0.14 3 6 0.03 0.17 -0.21 -0.08 0.04 -0.08 -0.07 -0.02 -0.07 4 6 -0.03 -0.17 -0.21 0.08 -0.04 -0.08 -0.07 -0.02 0.07 5 6 -0.06 -0.12 0.00 -0.01 0.00 0.15 0.11 -0.05 -0.14 6 6 -0.11 -0.13 0.21 0.08 -0.04 -0.08 -0.02 0.06 0.07 7 1 0.10 0.12 0.23 -0.08 0.04 -0.04 -0.13 0.04 0.03 8 1 0.07 0.15 0.00 0.06 -0.03 0.54 0.16 -0.08 0.47 9 1 -0.07 -0.15 0.00 -0.06 0.03 0.54 0.16 -0.08 -0.47 10 1 -0.11 -0.13 0.22 0.05 -0.10 -0.24 0.04 0.21 0.18 11 1 -0.10 -0.12 0.23 0.08 -0.04 -0.04 -0.13 0.04 -0.03 12 1 0.11 0.13 0.22 -0.05 0.10 -0.24 0.04 0.21 -0.18 13 1 0.04 0.16 -0.23 -0.08 0.04 -0.04 -0.11 0.08 0.03 14 1 0.04 0.17 -0.22 -0.11 -0.02 -0.24 -0.14 -0.16 -0.18 15 1 -0.04 -0.17 -0.22 0.11 0.02 -0.24 -0.14 -0.16 0.18 16 1 -0.04 -0.16 -0.23 0.08 -0.04 -0.04 -0.11 0.08 -0.03 7 8 9 A" A' A' Frequencies -- 459.8562 494.3034 858.5526 Red. masses -- 1.7178 1.8143 1.4368 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7773 0.0417 0.1403 Raman Activ -- 0.6405 8.2088 5.1448 Depolar (P) -- 0.7500 0.1988 0.7302 Depolar (U) -- 0.8571 0.3317 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.02 0.02 0.08 0.05 0.00 -0.04 0.00 2 6 0.11 -0.05 -0.03 0.07 -0.04 -0.10 0.00 0.00 0.13 3 6 -0.06 -0.07 0.01 -0.05 -0.07 0.05 0.03 0.03 0.00 4 6 0.06 0.07 0.01 -0.05 -0.07 -0.05 0.03 0.03 0.00 5 6 -0.11 0.05 -0.03 0.07 -0.04 0.10 0.00 0.00 -0.13 6 6 -0.01 -0.09 0.02 0.02 0.08 -0.05 0.00 -0.04 0.00 7 1 -0.27 0.09 -0.03 -0.24 0.08 -0.01 -0.13 0.03 -0.37 8 1 0.09 -0.04 -0.13 0.04 -0.02 -0.31 -0.06 0.03 -0.23 9 1 -0.09 0.04 -0.13 0.04 -0.02 0.31 -0.06 0.03 0.23 10 1 -0.12 -0.35 0.09 0.11 0.30 -0.12 0.04 0.07 -0.22 11 1 0.27 -0.09 -0.03 -0.24 0.08 0.01 -0.13 0.03 0.37 12 1 0.12 0.35 0.09 0.11 0.30 0.12 0.04 0.07 0.22 13 1 -0.23 0.16 -0.03 -0.21 0.14 -0.01 -0.10 0.08 -0.39 14 1 -0.20 -0.30 0.09 -0.17 -0.27 0.12 -0.03 -0.07 0.20 15 1 0.20 0.30 0.09 -0.17 -0.27 -0.12 -0.03 -0.07 -0.20 16 1 0.23 -0.16 -0.03 -0.21 0.14 0.01 -0.10 0.08 0.39 10 11 12 A' A" A' Frequencies -- 865.3459 872.1657 886.1018 Red. masses -- 1.2610 1.4578 1.0880 Frc consts -- 0.5563 0.6534 0.5033 IR Inten -- 15.7712 71.8132 7.4827 Raman Activ -- 1.1293 6.2387 0.6321 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 -0.01 -0.04 0.01 -0.03 -0.03 0.02 -0.03 0.01 2 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 3 6 0.02 -0.04 0.04 0.03 0.02 -0.03 -0.04 0.00 -0.01 4 6 0.02 -0.04 -0.04 -0.03 -0.02 -0.03 -0.04 0.00 0.01 5 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 6 6 -0.04 -0.01 0.04 -0.01 0.03 -0.03 0.02 -0.03 -0.01 7 1 0.06 0.04 -0.30 -0.03 0.03 -0.38 -0.21 0.03 -0.37 8 1 0.03 0.06 -0.01 -0.08 0.04 -0.39 0.04 0.08 0.00 9 1 0.03 0.06 0.01 0.08 -0.04 -0.39 0.04 0.08 0.00 10 1 -0.08 -0.09 0.37 -0.02 -0.01 0.12 0.09 0.15 -0.18 11 1 0.06 0.04 0.30 0.03 -0.03 -0.38 -0.21 0.03 0.37 12 1 -0.08 -0.09 -0.37 0.02 0.01 0.12 0.09 0.15 0.18 13 1 -0.01 0.08 0.28 -0.04 0.01 -0.38 0.15 -0.15 0.37 14 1 -0.03 -0.12 0.38 0.01 -0.02 0.12 0.07 0.17 -0.18 15 1 -0.03 -0.12 -0.38 -0.01 0.02 0.12 0.07 0.17 0.18 16 1 -0.01 0.08 -0.28 0.04 -0.01 -0.38 0.15 -0.15 -0.37 13 14 15 A" A" A' Frequencies -- 981.2146 1085.1689 1105.7672 Red. masses -- 1.2296 1.0422 1.8291 Frc consts -- 0.6975 0.7231 1.3177 IR Inten -- 0.0000 0.0000 2.6400 Raman Activ -- 0.7757 3.8300 7.1584 Depolar (P) -- 0.7500 0.7500 0.0481 Depolar (U) -- 0.8571 0.8571 0.0918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 -0.02 0.02 0.01 -0.04 -0.10 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.11 3 6 0.07 0.00 0.00 0.03 0.00 -0.01 0.05 0.09 0.04 4 6 -0.07 0.00 0.00 -0.03 0.00 -0.01 0.05 0.09 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.11 6 6 0.05 -0.05 0.00 0.02 -0.02 0.01 -0.04 -0.10 -0.04 7 1 0.22 0.02 0.27 0.20 0.07 -0.25 -0.30 -0.08 -0.18 8 1 -0.06 -0.13 0.00 -0.09 -0.17 0.00 0.10 -0.05 0.41 9 1 0.06 0.13 0.00 0.09 0.17 0.00 0.10 -0.05 -0.41 10 1 0.13 0.16 -0.27 0.12 0.23 0.24 0.02 0.07 0.09 11 1 -0.22 -0.02 0.27 -0.20 -0.07 -0.25 -0.30 -0.08 0.18 12 1 -0.13 -0.16 -0.27 -0.12 -0.23 0.24 0.02 0.07 -0.09 13 1 -0.12 0.18 -0.27 -0.06 0.20 0.25 -0.12 0.29 -0.18 14 1 -0.05 -0.20 0.27 -0.11 -0.23 -0.24 -0.04 -0.06 -0.09 15 1 0.05 0.20 0.27 0.11 0.23 -0.24 -0.04 -0.06 0.09 16 1 0.12 -0.18 -0.27 0.06 -0.20 0.25 -0.12 0.29 0.18 16 17 18 A' A" A' Frequencies -- 1119.2462 1131.0179 1160.6440 Red. masses -- 1.0766 1.9142 1.2594 Frc consts -- 0.7946 1.4427 0.9995 IR Inten -- 0.2039 26.3841 0.1532 Raman Activ -- 0.0001 0.1120 19.3066 Depolar (P) -- 0.7363 0.7500 0.3199 Depolar (U) -- 0.8481 0.8571 0.4848 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.05 0.13 0.01 -0.03 -0.05 -0.03 2 6 0.00 0.00 0.00 -0.03 0.01 0.03 0.02 -0.01 0.03 3 6 -0.04 0.00 0.01 -0.07 -0.12 0.01 0.02 0.06 -0.03 4 6 -0.04 0.00 -0.01 0.07 0.12 0.01 0.02 0.06 0.03 5 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.02 -0.01 -0.03 6 6 0.02 -0.03 0.01 -0.05 -0.13 0.01 -0.03 -0.05 0.03 7 1 -0.21 -0.08 0.19 0.38 0.17 -0.05 -0.18 -0.14 0.36 8 1 0.12 0.24 0.00 -0.07 0.03 -0.18 0.00 0.00 -0.13 9 1 0.12 0.24 0.00 0.07 -0.03 -0.18 0.00 0.00 0.13 10 1 0.12 0.22 0.25 0.03 0.08 -0.17 0.00 0.03 -0.24 11 1 -0.21 -0.08 -0.19 -0.38 -0.17 -0.05 -0.18 -0.14 -0.36 12 1 0.12 0.22 -0.25 -0.03 -0.08 -0.17 0.00 0.03 0.24 13 1 0.07 -0.22 -0.19 0.10 -0.40 -0.05 0.00 0.22 0.36 14 1 0.10 0.23 0.25 0.05 0.07 -0.17 -0.02 -0.02 0.24 15 1 0.10 0.23 -0.25 -0.05 -0.07 -0.17 -0.02 -0.02 -0.24 16 1 0.07 -0.22 0.19 -0.10 0.40 -0.05 0.00 0.22 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5382 1188.1493 1198.1530 Red. masses -- 1.2209 1.2186 1.2364 Frc consts -- 0.9722 1.0136 1.0458 IR Inten -- 31.5829 0.0000 0.0003 Raman Activ -- 2.9817 5.4072 6.9312 Depolar (P) -- 0.7500 0.1492 0.7500 Depolar (U) -- 0.8571 0.2596 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.04 0.03 -0.02 0.00 0.01 -0.07 2 6 -0.03 0.02 -0.06 -0.05 0.02 -0.03 0.01 0.01 0.00 3 6 0.02 -0.03 0.03 0.00 -0.05 -0.02 0.00 0.01 0.07 4 6 -0.02 0.03 0.03 0.00 -0.05 0.02 0.00 -0.01 0.07 5 6 0.03 -0.02 -0.06 -0.05 0.02 0.03 -0.01 -0.01 0.00 6 6 -0.03 0.00 0.03 0.04 0.03 0.02 0.00 -0.01 -0.07 7 1 0.01 0.07 -0.35 0.04 0.04 -0.03 0.01 -0.06 0.33 8 1 0.05 -0.02 0.46 0.02 -0.01 0.44 0.01 0.01 0.00 9 1 -0.05 0.02 0.46 0.02 -0.01 -0.44 -0.01 -0.01 0.00 10 1 -0.04 -0.01 0.09 0.03 0.01 -0.38 0.01 0.02 0.36 11 1 -0.01 -0.07 -0.35 0.04 0.04 0.03 -0.01 0.06 0.33 12 1 0.04 0.01 0.09 0.03 0.01 0.38 -0.01 -0.02 0.36 13 1 -0.05 -0.05 -0.35 0.00 -0.06 -0.03 -0.06 -0.03 -0.33 14 1 0.02 -0.03 0.09 0.01 -0.03 0.38 -0.01 -0.02 -0.36 15 1 -0.02 0.03 0.09 0.01 -0.03 -0.38 0.01 0.02 -0.36 16 1 0.05 0.05 -0.35 0.00 -0.06 0.03 0.06 0.03 -0.33 22 23 24 A" A' A" Frequencies -- 1218.4643 1396.3115 1403.0657 Red. masses -- 1.2706 1.4490 2.0930 Frc consts -- 1.1114 1.6645 2.4275 IR Inten -- 20.4053 3.5290 2.1036 Raman Activ -- 3.2367 7.0405 2.6151 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 -0.02 -0.03 0.07 -0.07 -0.02 -0.02 0.09 -0.02 -0.03 2 6 0.00 0.00 -0.02 0.04 0.09 0.00 -0.15 0.07 0.04 3 6 0.01 0.03 0.07 0.03 -0.06 0.02 0.07 -0.06 -0.03 4 6 -0.01 -0.03 0.07 0.03 -0.06 -0.02 -0.07 0.06 -0.03 5 6 0.00 0.00 -0.02 0.04 0.09 0.00 0.15 -0.07 0.04 6 6 0.02 0.03 0.07 -0.07 -0.02 0.02 -0.09 0.02 -0.03 7 1 -0.11 0.00 -0.13 -0.09 -0.05 0.11 -0.06 -0.05 0.15 8 1 -0.02 0.01 -0.14 0.22 0.45 0.00 -0.16 0.08 0.04 9 1 0.02 -0.01 -0.14 0.22 0.45 0.00 0.16 -0.08 0.04 10 1 -0.02 -0.06 -0.45 -0.13 -0.15 -0.23 -0.24 -0.34 -0.06 11 1 0.11 0.00 -0.13 -0.09 -0.05 -0.11 0.06 0.05 0.15 12 1 0.02 0.06 -0.45 -0.13 -0.15 0.23 0.24 0.34 -0.06 13 1 -0.06 0.09 -0.13 0.01 -0.10 -0.11 0.00 0.08 0.15 14 1 -0.03 -0.05 -0.45 -0.04 -0.20 -0.23 -0.12 -0.40 -0.06 15 1 0.03 0.05 -0.45 -0.04 -0.20 0.23 0.12 0.40 -0.06 16 1 0.06 -0.09 -0.13 0.01 -0.10 0.11 0.00 -0.08 0.15 25 26 27 A' A" A' Frequencies -- 1417.6442 1423.3463 1582.9008 Red. masses -- 1.8756 1.3473 1.3356 Frc consts -- 2.2209 1.6082 1.9717 IR Inten -- 0.1046 0.0000 10.4139 Raman Activ -- 9.9329 8.8684 0.0166 Depolar (P) -- 0.0499 0.7500 0.7500 Depolar (U) -- 0.0950 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.01 -0.07 -0.01 0.02 0.02 -0.02 -0.02 2 6 -0.14 0.07 0.03 0.03 0.06 0.00 0.05 0.10 0.00 3 6 0.07 -0.05 -0.01 0.03 -0.06 -0.02 -0.03 0.01 0.02 4 6 0.07 -0.05 0.01 -0.03 0.06 -0.02 -0.03 0.01 -0.02 5 6 -0.14 0.07 -0.03 -0.03 -0.06 0.00 0.05 0.10 0.00 6 6 0.08 -0.03 0.01 0.07 0.01 0.02 0.02 -0.02 0.02 7 1 -0.09 -0.05 0.10 -0.08 -0.02 -0.01 -0.30 -0.06 0.08 8 1 -0.15 0.07 0.02 0.27 0.56 0.00 -0.22 -0.44 0.00 9 1 -0.15 0.07 -0.02 -0.27 -0.56 0.00 -0.22 -0.44 0.00 10 1 0.22 0.32 0.20 0.13 0.15 0.02 -0.04 -0.15 0.01 11 1 -0.09 -0.05 -0.10 0.08 0.02 -0.01 -0.30 -0.06 -0.08 12 1 0.22 0.32 -0.20 -0.13 -0.15 0.02 -0.04 -0.15 -0.01 13 1 -0.02 0.10 0.10 0.04 -0.07 0.01 0.13 -0.27 -0.08 14 1 -0.12 -0.38 -0.20 -0.04 -0.20 -0.02 -0.09 -0.12 0.01 15 1 -0.12 -0.38 0.20 0.04 0.20 -0.02 -0.09 -0.12 -0.01 16 1 -0.02 0.10 -0.10 -0.04 0.07 0.01 0.13 -0.27 0.08 28 29 30 A" A" A' Frequencies -- 1599.6924 1671.4150 1686.9620 Red. masses -- 1.1986 1.2689 1.4796 Frc consts -- 1.8072 2.0885 2.4808 IR Inten -- 0.0000 0.5768 0.7412 Raman Activ -- 9.3502 3.5415 22.3841 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 -0.03 0.00 0.00 0.06 0.04 -0.01 -0.07 -0.07 -0.01 2 6 -0.04 -0.08 0.00 -0.02 0.01 0.02 0.05 0.08 -0.01 3 6 0.02 -0.02 0.00 0.01 -0.07 -0.01 -0.01 -0.05 0.02 4 6 -0.02 0.02 0.00 -0.01 0.07 -0.01 -0.01 -0.05 -0.02 5 6 0.04 0.08 0.00 0.02 -0.01 0.02 0.05 0.08 0.01 6 6 0.03 0.00 0.00 -0.06 -0.04 -0.01 -0.07 -0.07 0.01 7 1 0.36 0.04 -0.03 -0.37 0.01 0.03 0.38 -0.05 0.05 8 1 0.13 0.26 0.00 -0.03 0.02 0.00 -0.09 -0.21 0.00 9 1 -0.13 -0.26 0.00 0.03 -0.02 0.00 -0.09 -0.21 0.00 10 1 -0.08 -0.25 0.05 0.08 0.31 -0.04 0.12 0.41 -0.11 11 1 -0.36 -0.04 -0.03 0.37 -0.01 0.03 0.38 -0.05 -0.05 12 1 0.08 0.25 0.05 -0.08 -0.31 -0.04 0.12 0.41 0.11 13 1 -0.19 0.31 0.03 -0.23 0.29 0.03 -0.13 0.09 -0.06 14 1 0.15 0.22 -0.05 0.20 0.26 -0.04 0.12 0.19 -0.07 15 1 -0.15 -0.22 -0.05 -0.20 -0.26 -0.04 0.12 0.19 0.07 16 1 0.19 -0.31 0.03 0.23 -0.29 0.03 -0.13 0.09 0.06 31 32 33 A' A" A" Frequencies -- 1687.1598 1747.3380 3301.9284 Red. masses -- 1.2581 2.8506 1.0713 Frc consts -- 2.1100 5.1279 6.8820 IR Inten -- 7.7985 0.0000 0.4871 Raman Activ -- 11.5855 22.2090 20.8813 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 -0.02 0.01 -0.09 -0.10 0.02 0.01 0.01 0.00 2 6 0.01 -0.03 -0.02 0.10 0.20 0.00 0.04 -0.02 -0.01 3 6 0.00 0.09 0.00 -0.02 -0.13 -0.02 0.00 -0.02 0.00 4 6 0.00 0.09 0.00 0.02 0.13 -0.02 0.00 0.02 0.00 5 6 0.01 -0.03 0.02 -0.10 -0.20 0.00 -0.04 0.02 -0.01 6 6 -0.04 -0.02 -0.01 0.09 0.10 0.02 -0.01 -0.01 0.00 7 1 0.28 0.01 -0.03 0.18 -0.09 0.01 0.02 -0.24 -0.04 8 1 0.06 0.04 0.00 -0.17 -0.34 0.00 -0.48 0.24 0.09 9 1 0.06 0.04 0.00 0.17 0.34 0.00 0.48 -0.24 0.09 10 1 0.06 0.22 -0.04 -0.07 -0.30 0.01 0.15 -0.07 0.00 11 1 0.28 0.01 0.03 -0.18 0.09 0.01 -0.02 0.24 -0.04 12 1 0.06 0.22 0.04 0.07 0.30 0.01 -0.15 0.07 0.00 13 1 0.27 -0.32 0.00 -0.18 0.09 -0.01 0.22 0.14 -0.05 14 1 -0.24 -0.32 0.09 0.20 0.24 -0.02 -0.17 0.10 0.00 15 1 -0.24 -0.32 -0.09 -0.20 -0.24 -0.02 0.17 -0.10 0.00 16 1 0.27 -0.32 0.00 0.18 -0.09 -0.01 -0.22 -0.14 -0.05 34 35 36 A" A' A" Frequencies -- 3302.9189 3307.1674 3308.9647 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8067 6.9704 6.9345 IR Inten -- 0.0136 27.3968 30.9833 Raman Activ -- 26.9807 77.9543 2.0217 Depolar (P) -- 0.7500 0.6979 0.7500 Depolar (U) -- 0.8571 0.8221 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 2 6 0.00 0.01 0.00 -0.05 0.02 0.01 -0.03 0.02 0.01 3 6 0.01 -0.03 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 4 6 -0.01 0.03 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 5 6 0.00 -0.01 0.00 -0.05 0.02 -0.01 0.03 -0.02 0.01 6 6 0.03 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 7 1 -0.03 0.31 0.05 -0.01 0.17 0.03 0.02 -0.20 -0.03 8 1 0.02 -0.01 0.00 0.58 -0.28 -0.11 0.36 -0.18 -0.07 9 1 -0.02 0.01 0.00 0.58 -0.28 0.11 -0.36 0.18 -0.07 10 1 -0.36 0.15 0.00 0.05 -0.02 0.00 0.33 -0.14 0.00 11 1 0.03 -0.31 0.05 -0.01 0.17 -0.03 -0.02 0.20 -0.03 12 1 0.36 -0.15 0.00 0.05 -0.02 0.00 -0.33 0.14 0.00 13 1 0.25 0.16 -0.05 -0.15 -0.10 0.03 0.16 0.11 -0.03 14 1 -0.34 0.19 0.00 0.05 -0.03 0.00 -0.30 0.17 0.00 15 1 0.34 -0.19 0.00 0.05 -0.03 0.00 0.30 -0.17 0.00 16 1 -0.25 -0.16 -0.05 -0.15 -0.10 -0.03 -0.16 -0.11 -0.03 37 38 39 A' A' A" Frequencies -- 3317.5504 3324.6696 3379.8069 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8458 6.9313 7.5046 IR Inten -- 30.9434 1.1419 0.0012 Raman Activ -- 0.3285 361.5543 23.4664 Depolar (P) -- 0.5973 0.0783 0.7500 Depolar (U) -- 0.7479 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 -0.02 0.00 -0.02 0.04 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 0.00 0.05 0.01 -0.01 4 6 0.00 0.03 0.01 0.00 0.03 0.00 -0.05 -0.01 -0.01 5 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 -0.01 -0.03 -0.02 0.00 0.02 -0.04 0.01 7 1 0.03 -0.33 -0.06 -0.02 0.31 0.06 0.02 -0.38 -0.07 8 1 0.00 0.00 0.00 -0.20 0.10 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.20 0.10 -0.04 0.00 0.00 0.00 10 1 -0.33 0.14 0.00 0.33 -0.14 0.00 -0.28 0.11 0.00 11 1 0.03 -0.33 0.06 -0.02 0.31 -0.06 -0.02 0.38 -0.07 12 1 -0.33 0.14 0.00 0.33 -0.14 0.00 0.28 -0.11 0.00 13 1 -0.28 -0.18 0.06 -0.25 -0.17 0.05 -0.32 -0.23 0.07 14 1 0.32 -0.18 0.00 0.31 -0.17 0.00 -0.27 0.16 0.00 15 1 0.32 -0.18 0.00 0.31 -0.17 0.00 0.27 -0.16 0.00 16 1 -0.28 -0.18 -0.06 -0.25 -0.17 -0.05 0.32 0.23 0.07 40 41 42 A" A' A' Frequencies -- 3383.9022 3396.8645 3403.6891 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5732 7.6031 IR Inten -- 1.5667 12.5506 40.0672 Raman Activ -- 36.0278 91.9769 97.7874 Depolar (P) -- 0.7500 0.7499 0.6047 Depolar (U) -- 0.8571 0.8571 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.04 0.01 0.03 -0.04 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.01 0.01 0.05 0.00 -0.01 0.05 0.00 0.00 4 6 0.05 0.01 0.01 0.05 0.00 0.01 0.05 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.02 -0.04 0.01 -0.03 0.04 -0.01 0.03 -0.04 0.00 7 1 0.02 -0.38 -0.07 0.02 -0.35 -0.07 -0.02 0.35 0.06 8 1 0.13 -0.07 -0.03 0.00 0.00 0.00 -0.11 0.06 0.02 9 1 -0.13 0.07 -0.03 0.00 0.00 0.00 -0.11 0.06 -0.02 10 1 -0.29 0.11 0.00 0.31 -0.12 0.00 -0.32 0.13 0.00 11 1 -0.02 0.38 -0.07 0.02 -0.35 0.07 -0.02 0.35 -0.06 12 1 0.29 -0.11 0.00 0.31 -0.12 0.00 -0.32 0.13 0.00 13 1 0.30 0.21 -0.07 -0.30 -0.21 0.07 -0.28 -0.19 0.06 14 1 0.25 -0.15 0.00 -0.30 0.18 0.00 -0.29 0.17 0.00 15 1 -0.25 0.15 0.00 -0.30 0.18 0.00 -0.29 0.17 0.00 16 1 -0.30 -0.21 -0.07 -0.30 -0.21 -0.07 -0.28 -0.19 -0.06 ------------------- - 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 -- 397.96695 480.14556 758.21347 X 0.00000 0.44079 0.89761 Y 0.00000 0.89761 -0.44079 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53490 3.75874 2.38025 1 imaginary frequencies ignored. Zero-point vibrational energy 398740.0 (Joules/Mol) 95.30115 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.55 549.73 568.70 635.95 660.98 (Kelvin) 661.63 711.19 1235.26 1245.04 1254.85 1274.90 1411.75 1561.31 1590.95 1610.34 1627.28 1669.91 1672.63 1709.48 1723.87 1753.10 2008.98 2018.70 2039.67 2047.88 2277.44 2301.60 2404.79 2427.16 2427.44 2514.03 4750.73 4752.16 4758.27 4760.86 4773.21 4783.45 4862.78 4868.67 4887.32 4897.14 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158445 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.560 74.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.598 8.938 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257888D-56 -56.588568 -130.299994 Total V=0 0.185172D+14 13.267575 30.549721 Vib (Bot) 0.647563D-69 -69.188718 -159.312910 Vib (Bot) 1 0.130298D+01 0.114938 0.264656 Vib (Bot) 2 0.472523D+00 -0.325577 -0.749670 Vib (Bot) 3 0.452484D+00 -0.344397 -0.793003 Vib (Bot) 4 0.390476D+00 -0.408405 -0.940388 Vib (Bot) 5 0.370418D+00 -0.431308 -0.993124 Vib (Bot) 6 0.369916D+00 -0.431896 -0.994478 Vib (Bot) 7 0.334172D+00 -0.476030 -1.096100 Vib (V=0) 0.464971D+01 0.667426 1.536804 Vib (V=0) 1 0.189562D+01 0.277752 0.639547 Vib (V=0) 2 0.118795D+01 0.074799 0.172231 Vib (V=0) 3 0.117435D+01 0.069796 0.160711 Vib (V=0) 4 0.113441D+01 0.054769 0.126110 Vib (V=0) 5 0.112226D+01 0.050094 0.115346 Vib (V=0) 6 0.112196D+01 0.049979 0.115080 Vib (V=0) 7 0.110139D+01 0.041941 0.096574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134352 11.822283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034806 -0.000060994 -0.000094115 2 6 0.000000447 0.000021096 0.000109277 3 6 -0.000017240 0.000039393 0.000016942 4 6 0.000006367 0.000045470 -0.000005286 5 6 0.000099804 0.000046676 0.000015722 6 6 -0.000073835 -0.000071042 -0.000057365 7 1 -0.000029759 -0.000019024 0.000040714 8 1 0.000049468 0.000006712 -0.000021424 9 1 -0.000023622 -0.000012106 0.000047398 10 1 0.000010771 -0.000007401 0.000013485 11 1 0.000044995 0.000000221 -0.000029674 12 1 0.000014695 -0.000006390 0.000009790 13 1 -0.000017745 0.000015939 -0.000031018 14 1 0.000001684 -0.000005292 0.000001148 15 1 0.000002462 -0.000005092 0.000000416 16 1 -0.000033685 0.000011835 -0.000016009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109277 RMS 0.000038775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092448 RMS 0.000023192 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07806 0.00294 0.00917 0.01562 0.01654 Eigenvalues --- 0.01700 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05486 0.05885 0.06443 Eigenvalues --- 0.06457 0.06621 0.06645 0.06915 0.07537 Eigenvalues --- 0.08521 0.08741 0.10157 0.13075 0.13196 Eigenvalues --- 0.14244 0.16300 0.22102 0.38544 0.38608 Eigenvalues --- 0.38959 0.39090 0.39277 0.39610 0.39768 Eigenvalues --- 0.39803 0.39882 0.40186 0.40264 0.48004 Eigenvalues --- 0.48483 0.57759 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 -0.55525 0.55502 -0.15005 -0.15005 0.15004 R5 D6 D41 D34 D21 1 0.15004 0.11754 -0.11754 -0.11738 0.11738 Angle between quadratic step and forces= 53.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037078 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 9.11D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 -0.00009 0.00000 -0.00014 -0.00014 2.61055 R2 4.04383 0.00004 0.00000 0.00015 0.00015 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R5 2.61066 -0.00006 0.00000 -0.00011 -0.00011 2.61055 R6 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R7 4.04389 0.00000 0.00000 0.00009 0.00009 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61066 -0.00006 0.00000 -0.00011 -0.00011 2.61055 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61069 -0.00009 0.00000 -0.00014 -0.00014 2.61055 R14 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R15 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A2 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A3 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A4 1.76341 0.00004 0.00000 0.00065 0.00065 1.76406 A5 1.59521 0.00000 0.00000 -0.00008 -0.00008 1.59512 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12354 0.00003 0.00000 0.00025 0.00025 2.12379 A8 2.05009 -0.00002 0.00000 -0.00020 -0.00020 2.04989 A9 2.05020 -0.00002 0.00000 -0.00031 -0.00031 2.04989 A10 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A11 2.08844 -0.00002 0.00000 -0.00034 -0.00034 2.08810 A12 2.07411 0.00001 0.00000 0.00028 0.00028 2.07439 A13 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A14 1.59496 0.00000 0.00000 0.00017 0.00017 1.59512 A15 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A16 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A17 1.59496 0.00000 0.00000 0.00017 0.00017 1.59512 A18 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A19 2.07411 0.00001 0.00000 0.00028 0.00028 2.07439 A20 2.08844 -0.00002 0.00000 -0.00034 -0.00034 2.08810 A21 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A22 2.12354 0.00003 0.00000 0.00025 0.00025 2.12379 A23 2.05020 -0.00002 0.00000 -0.00031 -0.00031 2.04989 A24 2.05009 -0.00002 0.00000 -0.00020 -0.00020 2.04989 A25 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A26 1.59521 0.00000 0.00000 -0.00008 -0.00008 1.59512 A27 1.76341 0.00004 0.00000 0.00065 0.00065 1.76406 A28 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A29 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13031 -0.00002 0.00000 -0.00016 -0.00016 1.13015 D2 -1.63869 0.00001 0.00000 0.00069 0.00069 -1.63801 D3 3.07134 0.00002 0.00000 0.00060 0.00060 3.07194 D4 0.30234 0.00004 0.00000 0.00145 0.00145 0.30379 D5 -0.60097 -0.00001 0.00000 -0.00003 -0.00003 -0.60100 D6 2.91322 0.00001 0.00000 0.00082 0.00082 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00001 0.00000 0.00015 0.00015 -2.09669 D9 2.17055 0.00000 0.00000 0.00015 0.00015 2.17070 D10 -2.17055 0.00000 0.00000 -0.00015 -0.00015 -2.17070 D11 2.01580 0.00001 0.00000 0.00000 0.00000 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 -2.01580 -0.00001 0.00000 0.00000 0.00000 -2.01580 D16 -1.13031 0.00001 0.00000 0.00016 0.00016 -1.13015 D17 -3.07268 0.00003 0.00000 0.00074 0.00074 -3.07194 D18 0.60054 0.00002 0.00000 0.00046 0.00046 0.60100 D19 1.63868 -0.00001 0.00000 -0.00067 -0.00067 1.63801 D20 -0.30370 0.00000 0.00000 -0.00009 -0.00009 -0.30379 D21 -2.91367 -0.00001 0.00000 -0.00037 -0.00037 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09635 0.00001 0.00000 0.00034 0.00034 2.09669 D24 -2.17121 0.00002 0.00000 0.00052 0.00052 -2.17070 D25 2.17121 -0.00002 0.00000 -0.00052 -0.00052 2.17070 D26 -2.01562 -0.00001 0.00000 -0.00018 -0.00018 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09635 -0.00001 0.00000 -0.00034 -0.00034 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01562 0.00001 0.00000 0.00018 0.00018 2.01580 D31 1.13031 -0.00001 0.00000 -0.00016 -0.00016 1.13015 D32 -1.63868 0.00001 0.00000 0.00067 0.00067 -1.63801 D33 -0.60054 -0.00002 0.00000 -0.00046 -0.00046 -0.60100 D34 2.91367 0.00001 0.00000 0.00037 0.00037 2.91404 D35 3.07268 -0.00003 0.00000 -0.00074 -0.00074 3.07194 D36 0.30370 0.00000 0.00000 0.00009 0.00009 0.30379 D37 -1.13031 0.00002 0.00000 0.00016 0.00016 -1.13015 D38 0.60097 0.00001 0.00000 0.00003 0.00003 0.60100 D39 -3.07134 -0.00002 0.00000 -0.00060 -0.00060 -3.07194 D40 1.63869 -0.00001 0.00000 -0.00069 -0.00069 1.63801 D41 -2.91322 -0.00001 0.00000 -0.00082 -0.00082 -2.91404 D42 -0.30234 -0.00004 0.00000 -0.00145 -0.00145 -0.30379 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001121 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-2.345278D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 -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) 2.1399 -DE/DX = 0.0 ! ! 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) 1.3815 -DE/DX = -0.0001 ! ! 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) 103.3851 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6457 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8607 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0357 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3985 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6897 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4618 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4678 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3845 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6588 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8376 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.093 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3843 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6762 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3845 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3843 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.093 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8376 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6588 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6762 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4678 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4618 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3851 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3985 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0357 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8607 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6457 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6897 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7621 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8901 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9749 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3227 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4329 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.915 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1401 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3631 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3631 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4968 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1401 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4968 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7618 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0517 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4083 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8892 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4008 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9408 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1119 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4014 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4014 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4867 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1119 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4867 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7618 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8892 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4083 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9408 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0517 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4008 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7621 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4329 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9749 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8901 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.915 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-106|Freq|RHF|3-21G|C6H10|DL2310|04-Dec-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||boatTStrial2||0 ,1|C,-1.4769704621,2.2598863887,0.6648587978|C,-1.8215412478,0.9457132 985,0.4142421227|C,-0.9261965746,-0.0884370568,0.6077366793|C,0.605108 0955,0.3058031198,-0.834140417|C,0.1674475099,1.4577859739,-1.45859049 55|C,0.0543089615,2.6541200655,-0.7769945264|H,-2.1760143752,3.0441043 722,0.4419790249|H,-2.6497145441,0.7676848318,-0.2498751766|H,-0.40605 31723,1.3453239344,-2.3625076311|H,0.7632761111,2.8782154476,-0.001694 8365|H,-0.3505250477,3.5140835011,-1.2769024636|H,-0.8055259389,2.4743 214288,1.4754898077|H,-1.2065405536,-1.0906682453,0.3426365628|H,-0.22 05586284,-0.018697676,1.4147240821|H,1.3478878993,0.3851048123,-0.0621 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DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 14:27:55 2012.