Entering Link 1 = C:\G09W\l1.exe PID= 4928. 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 25-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\rr1210Boat opt2.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.2817 -2.1305 1.97064 C -0.3494 -1.21901 1.69089 C -0.5072 -0.08624 0.71389 C 0.6116 -0.4434 -0.29481 C 1.14692 -1.69668 0.34182 C 1.14793 -2.90613 -0.21989 H -1.10516 -2.93189 2.68327 H 0.62051 -1.28449 2.18803 H 1.55009 -1.58124 1.34994 H 0.7553 -3.071 -1.22164 H 1.54395 -3.77758 0.29486 H -2.26257 -2.10759 1.49924 H -0.36407 0.87379 1.23086 H -1.53036 -0.07981 0.3156 H 0.2842 -0.65908 -1.32039 H 1.41218 0.30675 -0.3706 ---------------------- Boat TS optimisation 1 ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.5072 0.08624 -0.71389 C 0.3494 1.21901 -1.69089 C 1.2817 2.1305 -1.97064 C -1.14793 2.90613 0.21989 C -1.14692 1.69668 -0.34182 C -0.6116 0.4434 0.29481 H 0.36407 -0.87379 -1.23086 H -0.62051 1.28449 -2.18803 H -1.55009 1.58124 -1.34994 H -0.2842 0.65908 1.32039 H -1.41218 -0.30675 0.3706 H 1.53036 0.07981 -0.3156 H 1.10516 2.93189 -2.68327 H 2.26257 2.10759 -1.49924 H -0.7553 3.071 1.22164 H -1.54395 3.77758 -0.29486 Iteration 1 RMS(Cart)= 0.08561925 RMS(Int)= 0.90894911 Iteration 2 RMS(Cart)= 0.05014808 RMS(Int)= 0.90454401 Iteration 3 RMS(Cart)= 0.04698844 RMS(Int)= 0.90329907 Iteration 4 RMS(Cart)= 0.04329080 RMS(Int)= 0.90441265 Iteration 5 RMS(Cart)= 0.03872487 RMS(Int)= 0.90737242 Iteration 6 RMS(Cart)= 0.03503331 RMS(Int)= 0.91147702 Iteration 7 RMS(Cart)= 0.03330556 RMS(Int)= 0.91468713 Iteration 8 RMS(Cart)= 0.01794349 RMS(Int)= 0.91690454 Iteration 9 RMS(Cart)= 0.00225604 RMS(Int)= 0.91780150 Iteration 10 RMS(Cart)= 0.00100021 RMS(Int)= 0.91815096 Iteration 11 RMS(Cart)= 0.00051491 RMS(Int)= 0.91829395 Iteration 12 RMS(Cart)= 0.00029486 RMS(Int)= 0.91835696 Iteration 13 RMS(Cart)= 0.00017894 RMS(Int)= 0.91838717 Iteration 14 RMS(Cart)= 0.00011128 RMS(Int)= 0.91840290 Iteration 15 RMS(Cart)= 0.00006985 RMS(Int)= 0.91841164 Iteration 16 RMS(Cart)= 0.00004400 RMS(Int)= 0.91841675 Iteration 17 RMS(Cart)= 0.00002775 RMS(Int)= 0.91841983 Iteration 18 RMS(Cart)= 0.00001751 RMS(Int)= 0.91842172 Iteration 19 RMS(Cart)= 0.00001105 RMS(Int)= 0.91842290 Iteration 20 RMS(Cart)= 0.00000697 RMS(Int)= 0.91842364 Iteration 21 RMS(Cart)= 0.00000440 RMS(Int)= 0.91842410 Iteration 22 RMS(Cart)= 0.00000278 RMS(Int)= 0.91842439 Iteration 23 RMS(Cart)= 0.00000175 RMS(Int)= 0.91842457 Iteration 24 RMS(Cart)= 0.00000111 RMS(Int)= 0.91842469 Iteration 25 RMS(Cart)= 0.00000070 RMS(Int)= 0.91842476 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.91842481 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.91842484 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91842486 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91842487 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91842487 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.91842488 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91842488 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91842488 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91842488 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6751 0.1613 0.1551 0.9617 2 6.3533 4.6754 -1.7139 -1.6779 0.9790 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6869 -0.1613 -0.1556 0.9649 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6035 1.7139 1.6779 0.9790 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6869 -0.1613 -0.1556 0.9649 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 0.9617 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 1.0653 1.3983 0.3400 0.3330 0.9793 18 2.1270 2.1042 -0.1055 -0.0229 0.2168 19 2.1232 2.0757 -0.1039 -0.0476 0.4577 20 1.7110 1.7588 0.1431 0.0479 0.3344 21 1.9540 1.8958 0.0353 -0.0582 -1.6476 22 2.0329 2.0371 -0.0857 0.0042 -0.0491 23 2.1867 2.1888 0.0000 0.0021 24 2.0766 2.0464 -0.0284 -0.0302 1.0644 25 2.0198 2.0480 0.0284 0.0282 0.9928 26 1.7453 1.4126 -0.3400 -0.3327 0.9785 27 1.9160 2.0743 0.1055 0.1582 1.4999 28 1.9154 2.0463 0.1039 0.1309 1.2595 29 1.9972 1.9213 -0.1431 -0.0759 0.5304 30 2.0246 2.0686 -0.0353 0.0439 -1.2432 31 1.8616 1.9018 0.0857 0.0402 0.4690 32 1.7453 1.4126 -0.3400 -0.3327 0.9785 33 2.0246 2.0686 -0.0353 0.0439 -1.2432 34 1.9972 1.9213 -0.1431 -0.0759 0.5304 35 1.9154 2.0463 0.1039 0.1309 1.2595 36 1.9160 2.0743 0.1055 0.1582 1.4999 37 1.8616 1.9018 0.0857 0.0402 0.4690 38 2.1867 2.1888 0.0000 0.0021 39 2.0198 2.0480 0.0284 0.0282 0.9928 40 2.0766 2.0464 -0.0284 -0.0302 1.0644 41 1.0653 1.3983 0.3400 0.3330 0.9793 42 1.9540 1.8958 0.0353 -0.0582 -1.6476 43 1.7110 1.7588 0.1431 0.0479 0.3344 44 2.1232 2.0757 -0.1039 -0.0476 0.4577 45 2.1270 2.1042 -0.1055 -0.0229 0.2168 46 2.0329 2.0371 -0.0857 0.0042 -0.0491 47 1.7199 1.8965 0.1744 0.1767 1.0129 48 -1.4074 -1.2502 0.1742 0.1572 0.9023 49 3.1340 -2.6981 -2.6214 -5.8321 2.2248 50 0.0067 0.4383 0.5200 0.4316 0.8301 51 -0.0125 0.0481 -0.0278 0.0606 -2.1786 52 -3.1397 -3.0986 3.1136 0.0411 0.0132 53 0.0000 0.0000 0.0000 0.0000 54 -2.0082 -2.0481 -0.0246 -0.0399 1.6215 55 2.1310 2.0854 -0.0425 -0.0456 1.0730 56 -2.1310 -2.0854 0.0425 0.0456 1.0730 57 2.1440 2.1497 0.0178 0.0056 0.3155 58 0.0000 0.0000 0.0000 0.0000 59 2.0082 2.0481 0.0246 0.0399 1.6215 60 0.0000 0.0000 0.0000 0.0000 61 -2.1440 -2.1497 -0.0178 -0.0056 0.3155 62 -2.0687 -1.9035 0.1744 0.1652 0.9470 63 2.1088 2.4946 -2.6214 0.3858 -0.1472 64 0.0681 0.1472 -0.0278 0.0791 -2.8416 65 1.0590 1.2432 0.1742 0.1842 1.0575 66 -1.0467 -0.6419 0.5200 0.4049 0.7786 67 -3.0874 -2.9893 3.1136 0.0981 0.0315 68 0.0000 0.0000 0.0000 0.0000 69 2.0574 2.0274 -0.0246 -0.0300 1.2196 70 -2.0460 -2.0509 -0.0425 -0.0049 0.1147 71 2.0460 2.0509 0.0425 0.0049 0.1147 72 -2.1797 -2.2049 0.0178 -0.0252 -1.4112 73 0.0000 0.0000 0.0000 0.0000 74 -2.0574 -2.0274 0.0246 0.0300 1.2196 75 0.0000 0.0000 0.0000 0.0000 76 2.1797 2.2049 -0.0178 0.0252 -1.4112 77 2.0687 1.9035 -0.1744 -0.1652 0.9470 78 -1.0590 -1.2432 -0.1742 -0.1842 1.0575 79 -0.0681 -0.1472 0.0278 -0.0791 -2.8416 80 3.0874 2.9893 -3.1136 -0.0981 0.0315 81 -2.1088 -2.4946 2.6214 -0.3858 -0.1472 82 1.0467 0.6419 -0.5200 -0.4049 0.7786 83 -1.7199 -1.8965 -0.1744 -0.1767 1.0129 84 0.0125 -0.0481 0.0278 -0.0606 -2.1786 85 -3.1340 2.6981 2.6214 5.8321 2.2248 86 1.4074 1.2502 -0.1742 -0.1572 0.9023 87 3.1397 3.0986 -3.1136 -0.0411 0.0132 88 -0.0067 -0.4383 -0.5200 -0.4316 0.8301 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) 2.4741 3.362 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) 1.4218 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4361 1.5481 3.362 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) 1.4218 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) 80.1165 61.0378 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.5599 121.8701 109.7814 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.9261 121.6516 109.742 estimate D2E/DX2 ! ! A4 A(6,1,7) 100.7739 98.0318 114.433 estimate D2E/DX2 ! ! A5 A(6,1,12) 108.6217 111.9561 116.0037 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.7187 116.4777 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.4072 125.2866 125.2866 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.2495 118.9816 115.7271 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.3426 115.7271 118.9816 estimate D2E/DX2 ! ! A10 A(2,3,4) 80.9376 100.0 61.0378 estimate D2E/DX2 ! ! A11 A(2,3,13) 118.8472 109.7814 121.8701 estimate D2E/DX2 ! ! A12 A(2,3,14) 117.2422 109.742 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 110.0835 114.433 98.0318 estimate D2E/DX2 ! ! A14 A(4,3,14) 118.5197 116.0037 111.9561 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.9623 106.6601 116.4777 estimate D2E/DX2 ! ! A16 A(3,4,5) 80.9376 100.0 61.0378 estimate D2E/DX2 ! ! A17 A(3,4,15) 118.5197 116.0037 111.9561 estimate D2E/DX2 ! ! A18 A(3,4,16) 110.0835 114.433 98.0318 estimate D2E/DX2 ! ! A19 A(5,4,15) 117.2422 109.742 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,16) 118.8472 109.7814 121.8701 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.9623 106.6601 116.4777 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.4072 125.2866 125.2866 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.3426 115.7271 118.9816 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.2495 118.9816 115.7271 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1165 61.0378 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 108.6217 111.9561 116.0037 estimate D2E/DX2 ! ! A27 A(1,6,11) 100.7739 98.0318 114.433 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.9261 121.6516 109.742 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.5599 121.8701 109.7814 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.7187 116.4777 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.6638 98.5416 118.5281 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.6315 -80.6381 -60.6753 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -154.5894 179.564 -120.8237 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 25.1153 0.3843 59.9728 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 2.7587 -0.7141 -3.9022 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -177.5367 -179.8938 176.8944 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -117.3473 -115.0588 -117.8815 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 119.4856 122.0965 117.23 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -119.4856 -122.0965 -117.23 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 123.1671 122.8447 124.8885 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 117.3473 115.0588 117.8815 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -123.1671 -122.8447 -124.8885 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -109.0648 -118.5281 -98.5416 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 142.928 120.8237 -179.564 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 8.4317 3.9022 0.7141 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 71.2308 60.6753 80.6381 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -36.7764 -59.9728 -0.3843 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -171.2727 -176.8944 179.8938 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 116.1602 117.8815 115.0588 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -117.5091 -117.23 -122.0965 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 117.5091 117.23 122.0965 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -126.3307 -124.8885 -122.8447 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -116.1602 -117.8815 -115.0588 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 126.3307 124.8885 122.8447 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 109.0648 118.5281 98.5416 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -71.2308 -60.6753 -80.6381 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -8.4317 -3.9022 -0.7141 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 171.2727 176.8944 -179.8938 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -142.928 -120.8237 179.564 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 36.7764 59.9728 0.3843 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.6638 -98.5416 -118.5281 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -2.7587 0.7141 3.9022 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 154.5894 -179.564 120.8237 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.6315 80.6381 60.6753 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 177.5367 179.8938 -176.8944 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -25.1153 -0.3843 -59.9728 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 -1.022609 -2.367055 1.660391 2 6 0 -0.322558 -1.137098 1.628427 3 6 0 -0.791989 0.062576 1.026702 4 6 0 0.968476 -0.499425 -0.560517 5 6 0 1.114215 -1.595766 0.333045 6 6 0 0.765353 -2.937835 0.048380 7 1 0 -0.826926 -3.097678 2.449800 8 1 0 0.656956 -1.106712 2.109883 9 1 0 1.534147 -1.386742 1.319015 10 1 0 0.304991 -3.171513 -0.915273 11 1 0 1.256424 -3.762756 0.571471 12 1 0 -1.987528 -2.439660 1.151642 13 1 0 -0.570164 1.017385 1.510854 14 1 0 -1.827189 0.074429 0.675438 15 1 0 0.687711 -0.728415 -1.591973 16 1 0 1.732913 0.282162 -0.565580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415587 0.000000 3 C 2.521479 1.421850 0.000000 4 C 3.519218 2.620090 2.436051 0.000000 5 C 2.631112 1.988141 2.620090 1.421850 0.000000 6 C 2.474102 2.631112 3.519218 2.521479 1.415587 7 H 1.093284 2.184701 3.466070 4.363072 3.241053 8 H 2.147428 1.091866 2.154056 2.756244 1.898792 9 H 2.759448 1.898792 2.756244 2.154056 1.091866 10 H 3.007278 3.317087 3.928608 2.775989 2.167053 11 H 2.885779 3.241053 4.363072 3.466070 2.184701 12 H 1.093237 2.167053 2.775989 3.928608 3.317087 13 H 3.417821 2.171849 1.093284 2.993110 3.324594 14 H 2.752876 2.154043 1.093237 3.110086 3.399801 15 H 4.023458 3.399801 3.110086 1.093237 2.154043 16 H 4.423370 3.324594 2.993110 1.093284 2.171849 6 7 8 9 10 6 C 0.000000 7 H 2.885779 0.000000 8 H 2.759448 2.506271 0.000000 9 H 2.147428 3.127402 1.213818 0.000000 10 H 1.093237 3.551113 3.679518 3.112599 0.000000 11 H 1.093284 2.882845 3.127402 2.506271 1.861505 12 H 3.007278 1.861505 3.112599 3.679518 3.172284 13 H 4.423370 4.228628 2.525163 3.200743 4.919233 14 H 4.023458 3.769769 3.102210 3.721263 4.196748 15 H 2.752876 4.923766 3.721263 3.102210 2.563811 16 H 3.417821 5.202751 3.200743 2.525163 3.753547 11 12 13 14 15 11 H 0.000000 12 H 3.551113 0.000000 13 H 5.202751 3.753547 0.000000 14 H 4.923766 2.563811 1.779662 0.000000 15 H 3.769769 4.196748 3.775925 3.480005 0.000000 16 H 4.228628 4.919233 3.186895 3.775925 1.779662 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 0.719475 1.047226 1.237051 2 6 0 -0.371022 0.177935 0.994071 3 6 0 -0.371022 -1.226167 1.218025 4 6 0 -0.371022 -1.226167 -1.218025 5 6 0 -0.371022 0.177935 -0.994071 6 6 0 0.719475 1.047226 -1.237051 7 1 0 0.550082 2.107795 1.441423 8 1 0 -1.289324 0.624027 0.606909 9 1 0 -1.289324 0.624027 -0.606909 10 1 0 1.665228 0.624317 -1.586142 11 1 0 0.550082 2.107795 -1.441423 12 1 0 1.665228 0.624317 1.586142 13 1 0 -1.281733 -1.700437 1.593447 14 1 0 0.491158 -1.649668 1.740003 15 1 0 0.491158 -1.649668 -1.740003 16 1 0 -1.281733 -1.700437 -1.593447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3054613 3.7781032 2.3165711 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 226.6044139735 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) = -231.406394831 A.U. after 13 cycles Convg = 0.6654D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17911 -11.17814 -11.17804 -11.17725 -11.17590 Alpha occ. eigenvalues -- -11.17504 -1.11021 -1.01724 -0.92409 -0.88022 Alpha occ. eigenvalues -- -0.82550 -0.70836 -0.66363 -0.60871 -0.60160 Alpha occ. eigenvalues -- -0.56532 -0.54255 -0.52984 -0.51083 -0.48800 Alpha occ. eigenvalues -- -0.43954 -0.26793 -0.25313 Alpha virt. eigenvalues -- 0.09268 0.10692 0.23631 0.29183 0.30088 Alpha virt. eigenvalues -- 0.31880 0.34622 0.34744 0.35572 0.35808 Alpha virt. eigenvalues -- 0.37020 0.39243 0.48993 0.50307 0.53948 Alpha virt. eigenvalues -- 0.57971 0.62082 0.83138 0.86477 0.94957 Alpha virt. eigenvalues -- 0.97288 0.97929 1.02820 1.03186 1.04092 Alpha virt. eigenvalues -- 1.06121 1.06395 1.11181 1.15715 1.20452 Alpha virt. eigenvalues -- 1.21222 1.25129 1.26886 1.30888 1.31089 Alpha virt. eigenvalues -- 1.34887 1.35089 1.35568 1.36154 1.37178 Alpha virt. eigenvalues -- 1.43188 1.45517 1.59821 1.61201 1.65027 Alpha virt. eigenvalues -- 1.77876 1.82381 2.07014 2.10964 2.31400 Alpha virt. eigenvalues -- 2.95049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274144 0.492121 -0.070679 -0.003263 -0.057142 -0.005212 2 C 0.492121 5.880809 0.430019 -0.055644 -0.512172 -0.057142 3 C -0.070679 0.430019 5.252314 0.074462 -0.055644 -0.003263 4 C -0.003263 -0.055644 0.074462 5.252314 0.430019 -0.070679 5 C -0.057142 -0.512172 -0.055644 0.430019 5.880809 0.492121 6 C -0.005212 -0.057142 -0.003263 -0.070679 0.492121 5.274144 7 H 0.389755 -0.048448 0.001821 -0.000025 0.000856 -0.000571 8 H -0.046159 0.424168 -0.045198 0.002984 -0.054801 0.001804 9 H 0.001804 -0.054801 0.002984 -0.045198 0.424168 -0.046159 10 H -0.000787 0.000996 0.000130 0.000464 -0.053397 0.393635 11 H -0.000571 0.000856 -0.000025 0.001821 -0.048448 0.389755 12 H 0.393635 -0.053397 0.000464 0.000130 0.000996 -0.000787 13 H 0.002145 -0.049358 0.388045 -0.001565 0.000616 -0.000012 14 H -0.000528 -0.054927 0.391501 -0.000058 0.001184 0.000108 15 H 0.000108 0.001184 -0.000058 0.391501 -0.054927 -0.000528 16 H -0.000012 0.000616 -0.001565 0.388045 -0.049358 0.002145 7 8 9 10 11 12 1 C 0.389755 -0.046159 0.001804 -0.000787 -0.000571 0.393635 2 C -0.048448 0.424168 -0.054801 0.000996 0.000856 -0.053397 3 C 0.001821 -0.045198 0.002984 0.000130 -0.000025 0.000464 4 C -0.000025 0.002984 -0.045198 0.000464 0.001821 0.000130 5 C 0.000856 -0.054801 0.424168 -0.053397 -0.048448 0.000996 6 C -0.000571 0.001804 -0.046159 0.393635 0.389755 -0.000787 7 H 0.462747 -0.000838 0.000123 -0.000001 -0.000063 -0.021535 8 H -0.000838 0.506495 -0.031015 -0.000100 0.000123 0.002066 9 H 0.000123 -0.031015 0.506495 0.002066 -0.000838 -0.000100 10 H -0.000001 -0.000100 0.002066 0.466718 -0.021535 -0.000148 11 H -0.000063 0.000123 -0.000838 -0.021535 0.462747 -0.000001 12 H -0.021535 0.002066 -0.000100 -0.000148 -0.000001 0.466718 13 H -0.000055 -0.002351 0.000169 0.000001 0.000000 -0.000015 14 H 0.000028 0.002391 -0.000122 -0.000014 0.000001 0.001776 15 H 0.000001 -0.000122 0.002391 0.001776 0.000028 -0.000014 16 H 0.000000 0.000169 -0.002351 -0.000015 -0.000055 0.000001 13 14 15 16 1 C 0.002145 -0.000528 0.000108 -0.000012 2 C -0.049358 -0.054927 0.001184 0.000616 3 C 0.388045 0.391501 -0.000058 -0.001565 4 C -0.001565 -0.000058 0.391501 0.388045 5 C 0.000616 0.001184 -0.054927 -0.049358 6 C -0.000012 0.000108 -0.000528 0.002145 7 H -0.000055 0.000028 0.000001 0.000000 8 H -0.002351 0.002391 -0.000122 0.000169 9 H 0.000169 -0.000122 0.002391 -0.002351 10 H 0.000001 -0.000014 0.001776 -0.000015 11 H 0.000000 0.000001 0.000028 -0.000055 12 H -0.000015 0.001776 -0.000014 0.000001 13 H 0.484561 -0.032653 0.000008 -0.000104 14 H -0.032653 0.489255 -0.000129 0.000008 15 H 0.000008 -0.000129 0.489255 -0.032653 16 H -0.000104 0.000008 -0.032653 0.484561 Mulliken atomic charges: 1 1 C -0.369358 2 C -0.344882 3 C -0.365308 4 C -0.365308 5 C -0.344882 6 C -0.369358 7 H 0.216207 8 H 0.240384 9 H 0.240384 10 H 0.210211 11 H 0.216207 12 H 0.210211 13 H 0.210569 14 H 0.202178 15 H 0.202178 16 H 0.210569 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057059 2 C -0.104498 3 C 0.047438 4 C 0.047438 5 C -0.104498 6 C 0.057059 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.0607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2497 Y= 0.5825 Z= 0.0000 Tot= 0.6338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9300 YY= -37.8228 ZZ= -42.1632 XY= 0.0203 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0420 YY= 1.1492 ZZ= -3.1912 XY= 0.0203 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7037 YYY= 7.4005 ZZZ= 0.0000 XYY= -0.8524 XXY= -1.3156 XXZ= 0.0000 XZZ= 4.6843 YZZ= -5.3225 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2845 YYYY= -293.0642 ZZZZ= -425.6131 XXXY= -48.8193 XXXZ= 0.0000 YYYX= -47.0426 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.5505 XXZZ= -82.4595 YYZZ= -100.2567 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.0696 N-N= 2.266044139735D+02 E-N=-9.908702402257D+02 KE= 2.308490254142D+02 Symmetry A' KE= 1.149244778029D+02 Symmetry A" KE= 1.159245476113D+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 0.005657258 0.058411059 0.011237983 2 6 -0.132498457 0.010076908 0.100903800 3 6 -0.005959618 -0.024173384 0.020461995 4 6 0.011474243 -0.029738881 0.004743783 5 6 0.104280329 -0.065511145 -0.112573820 6 6 0.029808010 0.050701296 -0.010536117 7 1 0.007472251 0.004811828 -0.018741416 8 1 -0.065869324 0.015325139 0.036771938 9 1 0.042670603 -0.019324595 -0.061086683 10 1 0.003054208 0.003212172 0.013875786 11 1 -0.016377248 0.012425421 0.002761078 12 1 0.014002231 -0.000282819 0.004005147 13 1 0.016835559 -0.010828082 -0.014439528 14 1 0.014652996 -0.006825856 -0.008831708 15 1 -0.011245197 0.001441751 0.014517870 16 1 -0.017957845 0.000279187 0.016929891 ------------------------------------------------------------------- Cartesian Forces: Max 0.132498457 RMS 0.040806645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.112878623 RMS 0.036580729 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 --- 0.00734 0.01749 0.01841 0.01841 0.03171 Eigenvalues --- 0.03222 0.03689 0.03863 0.04724 0.04750 Eigenvalues --- 0.05019 0.05106 0.05127 0.06046 0.07401 Eigenvalues --- 0.07516 0.07693 0.08259 0.08431 0.08814 Eigenvalues --- 0.08904 0.10138 0.10289 0.12566 0.15996 Eigenvalues --- 0.16000 0.17475 0.21941 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38106 0.40748 Eigenvalues --- 0.41728 0.428841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D26 D30 D15 1 0.23269 0.22335 0.22291 0.22291 0.22064 D11 D12 D27 D23 D28 1 0.22064 0.21792 0.21314 0.20205 0.20205 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05414 -0.05414 0.01837 0.05127 2 R2 -0.57531 0.57531 0.00000 0.01749 3 R3 0.00408 -0.00408 0.00000 0.01841 4 R4 0.00300 -0.00300 0.03401 0.01841 5 R5 -0.05414 0.05414 -0.07050 0.03171 6 R6 0.00000 0.00000 0.00000 0.03222 7 R7 0.57531 -0.57531 0.00000 0.03689 8 R8 -0.00408 0.00408 0.07089 0.03863 9 R9 -0.00300 0.00300 0.00011 0.04724 10 R10 -0.05414 0.05414 0.00000 0.04750 11 R11 -0.00300 0.00300 0.00000 0.05019 12 R12 -0.00408 0.00408 -0.00787 0.05106 13 R13 0.05414 -0.05414 0.00000 0.00734 14 R14 0.00000 0.00000 -0.00202 0.06046 15 R15 0.00300 -0.00300 -0.00998 0.07401 16 R16 0.00408 -0.00408 0.00000 0.07516 17 A1 0.11219 -0.11219 -0.01169 0.07693 18 A2 -0.02320 0.02320 0.00000 0.08259 19 A3 -0.02286 0.02286 -0.00226 0.08431 20 A4 0.04355 -0.04355 0.00000 0.08814 21 A5 0.00335 -0.00335 -0.00207 0.08904 22 A6 -0.01607 0.01607 0.00000 0.10138 23 A7 0.00036 -0.00036 -0.08274 0.10289 24 A8 -0.00977 0.00977 0.00000 0.12566 25 A9 0.00940 -0.00940 0.00073 0.15996 26 A10 -0.11211 0.11211 0.00000 0.16000 27 A11 0.04571 -0.04571 0.00000 0.17475 28 A12 0.04402 -0.04402 0.06617 0.21941 29 A13 -0.04612 0.04612 -0.00178 0.34433 30 A14 -0.00553 0.00553 -0.01107 0.34436 31 A15 0.03254 -0.03254 -0.00786 0.34436 32 A16 -0.11211 0.11211 -0.00307 0.34436 33 A17 -0.00553 0.00553 -0.00116 0.34440 34 A18 -0.04612 0.04612 0.00000 0.34441 35 A19 0.04402 -0.04402 -0.01266 0.34441 36 A20 0.04571 -0.04571 0.00000 0.34441 37 A21 0.03254 -0.03254 -0.02123 0.34598 38 A22 0.00036 -0.00036 -0.02123 0.34598 39 A23 0.00940 -0.00940 0.00000 0.38106 40 A24 -0.00977 0.00977 0.00000 0.40748 41 A25 0.11219 -0.11219 -0.01872 0.41728 42 A26 0.00335 -0.00335 -0.07112 0.42884 43 A27 0.04355 -0.04355 0.000001000.00000 44 A28 -0.02286 0.02286 0.000001000.00000 45 A29 -0.02320 0.02320 0.000001000.00000 46 A30 -0.01607 0.01607 0.000001000.00000 47 D1 0.05491 -0.05491 0.000001000.00000 48 D2 0.05414 -0.05414 0.000001000.00000 49 D3 0.17254 -0.17254 0.000001000.00000 50 D4 0.17176 -0.17176 0.000001000.00000 51 D5 -0.00835 0.00835 0.000001000.00000 52 D6 -0.00912 0.00912 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00825 0.00825 0.000001000.00000 55 D9 -0.01427 0.01427 0.000001000.00000 56 D10 0.01427 -0.01427 0.000001000.00000 57 D11 0.00603 -0.00603 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00825 -0.00825 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00603 0.00603 0.000001000.00000 62 D16 0.05463 -0.05463 0.000001000.00000 63 D17 0.16589 -0.16589 0.000001000.00000 64 D18 -0.00350 0.00350 0.000001000.00000 65 D19 0.05546 -0.05546 0.000001000.00000 66 D20 0.16672 -0.16672 0.000001000.00000 67 D21 -0.00267 0.00267 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00934 0.00934 0.000001000.00000 70 D24 -0.01128 0.01128 0.000001000.00000 71 D25 0.01128 -0.01128 0.000001000.00000 72 D26 0.00194 -0.00194 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00934 -0.00934 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00194 0.00194 0.000001000.00000 77 D31 -0.05463 0.05463 0.000001000.00000 78 D32 -0.05546 0.05546 0.000001000.00000 79 D33 0.00350 -0.00350 0.000001000.00000 80 D34 0.00267 -0.00267 0.000001000.00000 81 D35 -0.16589 0.16589 0.000001000.00000 82 D36 -0.16672 0.16672 0.000001000.00000 83 D37 -0.05491 0.05491 0.000001000.00000 84 D38 0.00835 -0.00835 0.000001000.00000 85 D39 -0.17254 0.17254 0.000001000.00000 86 D40 -0.05414 0.05414 0.000001000.00000 87 D41 0.00912 -0.00912 0.000001000.00000 88 D42 -0.17176 0.17176 0.000001000.00000 RFO step: Lambda0=5.717335569D-02 Lambda=-1.26395540D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.110 Iteration 1 RMS(Cart)= 0.03381067 RMS(Int)= 0.00302818 Iteration 2 RMS(Cart)= 0.00424291 RMS(Int)= 0.00029634 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00029634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029634 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67507 -0.08756 0.00000 0.00996 0.00997 2.68504 R2 4.67537 0.11288 0.00000 -0.16175 -0.16182 4.51355 R3 2.06601 -0.01541 0.00000 -0.00039 -0.00039 2.06561 R4 2.06592 -0.01420 0.00000 -0.00062 -0.00062 2.06529 R5 2.68691 -0.05651 0.00000 -0.02421 -0.02422 2.66269 R6 2.06333 -0.04245 0.00000 -0.00492 -0.00492 2.05840 R7 4.60347 0.08874 0.00000 0.22869 0.22877 4.83223 R8 2.06601 -0.01244 0.00000 -0.00285 -0.00285 2.06316 R9 2.06592 -0.01111 0.00000 -0.00232 -0.00232 2.06360 R10 2.68691 -0.05651 0.00000 -0.02421 -0.02422 2.66269 R11 2.06592 -0.01111 0.00000 -0.00232 -0.00232 2.06360 R12 2.06601 -0.01244 0.00000 -0.00285 -0.00285 2.06316 R13 2.67507 -0.08756 0.00000 0.00996 0.00997 2.68504 R14 2.06333 -0.04245 0.00000 -0.00492 -0.00492 2.05840 R15 2.06592 -0.01420 0.00000 -0.00062 -0.00062 2.06529 R16 2.06601 -0.01541 0.00000 -0.00039 -0.00039 2.06561 A1 1.39830 0.04230 0.00000 0.04937 0.04927 1.44757 A2 2.10417 -0.00327 0.00000 -0.00885 -0.01010 2.09407 A3 2.07565 -0.00619 0.00000 -0.00888 -0.00920 2.06645 A4 1.75884 0.01518 0.00000 0.01856 0.01899 1.77783 A5 1.89581 -0.05290 0.00000 -0.01064 -0.01057 1.88523 A6 2.03713 0.00740 0.00000 -0.00464 -0.00503 2.03210 A7 2.18877 0.06103 0.00000 0.00833 0.00835 2.19712 A8 2.04639 -0.03108 0.00000 -0.00756 -0.00759 2.03881 A9 2.04802 -0.02986 0.00000 -0.00073 -0.00075 2.04726 A10 1.41263 0.04887 0.00000 -0.02662 -0.02667 1.38595 A11 2.07428 -0.00995 0.00000 0.01398 0.01344 2.08771 A12 2.04626 -0.01335 0.00000 0.01251 0.01196 2.05823 A13 1.92132 0.01104 0.00000 -0.01365 -0.01349 1.90783 A14 2.06856 -0.05631 0.00000 -0.01475 -0.01456 2.05400 A15 1.90175 0.01865 0.00000 0.01444 0.01392 1.91567 A16 1.41263 0.04887 0.00000 -0.02662 -0.02667 1.38595 A17 2.06856 -0.05631 0.00000 -0.01475 -0.01456 2.05400 A18 1.92132 0.01104 0.00000 -0.01365 -0.01349 1.90783 A19 2.04626 -0.01335 0.00000 0.01251 0.01196 2.05823 A20 2.07428 -0.00995 0.00000 0.01398 0.01344 2.08771 A21 1.90175 0.01865 0.00000 0.01444 0.01392 1.91567 A22 2.18877 0.06103 0.00000 0.00833 0.00835 2.19712 A23 2.04802 -0.02986 0.00000 -0.00073 -0.00075 2.04726 A24 2.04639 -0.03108 0.00000 -0.00756 -0.00759 2.03881 A25 1.39830 0.04230 0.00000 0.04937 0.04927 1.44757 A26 1.89581 -0.05290 0.00000 -0.01064 -0.01057 1.88523 A27 1.75884 0.01518 0.00000 0.01856 0.01899 1.77783 A28 2.07565 -0.00619 0.00000 -0.00888 -0.00920 2.06645 A29 2.10417 -0.00327 0.00000 -0.00885 -0.01010 2.09407 A30 2.03713 0.00740 0.00000 -0.00464 -0.00503 2.03210 D1 1.89654 -0.07179 0.00000 -0.00187 -0.00192 1.89462 D2 -1.25021 -0.04755 0.00000 0.00495 0.00491 -1.24530 D3 -2.69809 -0.02946 0.00000 0.04905 0.04879 -2.64930 D4 0.43834 -0.00523 0.00000 0.05587 0.05562 0.49397 D5 0.04815 -0.03369 0.00000 -0.01584 -0.01575 0.03240 D6 -3.09860 -0.00946 0.00000 -0.00902 -0.00892 -3.10752 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.04810 -0.00686 0.00000 -0.00514 -0.00483 -2.05293 D9 2.08542 0.00034 0.00000 -0.00483 -0.00424 2.08117 D10 -2.08542 -0.00034 0.00000 0.00483 0.00424 -2.08117 D11 2.14967 -0.00719 0.00000 -0.00030 -0.00059 2.14908 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.04810 0.00686 0.00000 0.00514 0.00483 2.05293 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.14967 0.00719 0.00000 0.00030 0.00059 -2.14908 D16 -1.90354 0.06893 0.00000 0.03900 0.03892 -1.86462 D17 2.49456 0.03067 0.00000 0.06846 0.06869 2.56325 D18 0.14716 0.02854 0.00000 0.01022 0.01001 0.15717 D19 1.24321 0.04468 0.00000 0.03219 0.03207 1.27528 D20 -0.64187 0.00641 0.00000 0.06165 0.06184 -0.58003 D21 -2.98927 0.00428 0.00000 0.00341 0.00316 -2.98611 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.02738 0.00549 0.00000 -0.00106 -0.00101 2.02636 D24 -2.05092 -0.00561 0.00000 -0.00598 -0.00602 -2.05694 D25 2.05092 0.00561 0.00000 0.00598 0.00602 2.05694 D26 -2.20489 0.01111 0.00000 0.00492 0.00501 -2.19988 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.02738 -0.00549 0.00000 0.00106 0.00101 -2.02636 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.20489 -0.01111 0.00000 -0.00492 -0.00501 2.19988 D31 1.90354 -0.06893 0.00000 -0.03900 -0.03892 1.86462 D32 -1.24321 -0.04468 0.00000 -0.03219 -0.03207 -1.27528 D33 -0.14716 -0.02854 0.00000 -0.01022 -0.01001 -0.15717 D34 2.98927 -0.00428 0.00000 -0.00341 -0.00316 2.98611 D35 -2.49456 -0.03067 0.00000 -0.06846 -0.06869 -2.56325 D36 0.64187 -0.00641 0.00000 -0.06165 -0.06184 0.58003 D37 -1.89654 0.07179 0.00000 0.00187 0.00192 -1.89462 D38 -0.04815 0.03369 0.00000 0.01584 0.01575 -0.03240 D39 2.69809 0.02946 0.00000 -0.04905 -0.04879 2.64930 D40 1.25021 0.04755 0.00000 -0.00495 -0.00491 1.24530 D41 3.09860 0.00946 0.00000 0.00902 0.00892 3.10752 D42 -0.43834 0.00523 0.00000 -0.05587 -0.05562 -0.49397 Item Value Threshold Converged? Maximum Force 0.112879 0.000450 NO RMS Force 0.036581 0.000300 NO Maximum Displacement 0.092509 0.001800 NO RMS Displacement 0.036794 0.001200 NO Predicted change in Energy=-1.821223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996343 -2.382061 1.629124 2 6 0 -0.340287 -1.121799 1.642507 3 6 0 -0.830519 0.070621 1.074016 4 6 0 1.017429 -0.519309 -0.592079 5 6 0 1.133365 -1.592240 0.313875 6 6 0 0.729735 -2.933085 0.072907 7 1 0 -0.813577 -3.101560 2.431453 8 1 0 0.629545 -1.077916 2.136459 9 1 0 1.569996 -1.378140 1.288557 10 1 0 0.258719 -3.170069 -0.884395 11 1 0 1.237257 -3.756258 0.582440 12 1 0 -1.955909 -2.463082 1.112294 13 1 0 -0.599506 1.027908 1.545409 14 1 0 -1.859611 0.077764 0.708775 15 1 0 0.721660 -0.746268 -1.618476 16 1 0 1.770268 0.271393 -0.591159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420862 0.000000 3 C 2.520177 1.409033 0.000000 4 C 3.529711 2.683237 2.557108 0.000000 5 C 2.624757 2.039174 2.683237 1.409033 0.000000 6 C 2.388469 2.624757 3.529711 2.520177 1.420862 7 H 1.093076 2.183092 3.450457 4.377482 3.248502 8 H 2.145156 1.089261 2.140026 2.812012 1.959636 9 H 2.776677 1.959636 2.812012 2.140026 1.089261 10 H 2.917861 3.307484 3.940036 2.772655 2.165733 11 H 2.823638 3.248502 4.377482 3.450457 2.183092 12 H 1.092907 2.165733 2.772655 3.940036 3.307484 13 H 3.434003 2.167455 1.091777 3.094707 3.374121 14 H 2.764600 2.149221 1.092008 3.213422 3.450039 15 H 4.021723 3.450039 3.213422 1.092008 2.149221 16 H 4.429967 3.374121 3.094707 1.091777 2.167455 6 7 8 9 10 6 C 0.000000 7 H 2.823638 0.000000 8 H 2.776677 2.502950 0.000000 9 H 2.145156 3.155599 1.301353 0.000000 10 H 1.092907 3.485593 3.693260 3.106795 0.000000 11 H 1.093076 2.837851 3.155599 2.502950 1.858160 12 H 2.917861 1.858160 3.106795 3.693260 3.064502 13 H 4.429967 4.228878 2.508864 3.249889 4.925800 14 H 4.021723 3.764294 3.093505 3.770678 4.192127 15 H 2.764600 4.930140 3.770678 3.093505 2.574490 16 H 3.434003 5.214331 3.249889 2.508864 3.770203 11 12 13 14 15 11 H 0.000000 12 H 3.485593 0.000000 13 H 5.214331 3.770203 0.000000 14 H 4.930140 2.574490 1.786223 0.000000 15 H 3.764294 4.192127 3.860485 3.571847 0.000000 16 H 4.228878 4.925800 3.279186 3.860485 1.786223 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 0.726913 1.048282 1.194234 2 6 0 -0.374917 0.168329 1.019587 3 6 0 -0.374917 -1.216702 1.278554 4 6 0 -0.374917 -1.216702 -1.278554 5 6 0 -0.374917 0.168329 -1.019587 6 6 0 0.726913 1.048282 -1.194234 7 1 0 0.552763 2.103744 1.418926 8 1 0 -1.300901 0.607589 0.650677 9 1 0 -1.300901 0.607589 -0.650677 10 1 0 1.678113 0.629463 -1.532251 11 1 0 0.552763 2.103744 -1.418926 12 1 0 1.678113 0.629463 1.532251 13 1 0 -1.285894 -1.698104 1.639593 14 1 0 0.493446 -1.642148 1.785923 15 1 0 0.493446 -1.642148 -1.785923 16 1 0 -1.285894 -1.698104 -1.639593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3103354 3.7044137 2.2906513 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 225.8523339034 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) = -231.433037358 A.U. after 13 cycles Convg = 0.6008D-08 -V/T = 2.0026 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 0.014834307 0.024500587 -0.012260715 2 6 -0.113138570 0.049019218 0.078435577 3 6 -0.017885240 -0.038451780 0.049225976 4 6 0.034331577 -0.055121211 0.002147765 5 6 0.095244966 -0.017504080 -0.109441140 6 6 -0.004036833 0.030524914 0.004753334 7 1 0.005274229 0.006972192 -0.015795850 8 1 -0.053562421 0.011467891 0.028441029 9 1 0.032991300 -0.016163078 -0.049595026 10 1 0.004156647 0.002914749 0.013320018 11 1 -0.012785165 0.012737380 0.000486336 12 1 0.013330613 -0.000013901 0.005048852 13 1 0.018446182 -0.009407956 -0.017119435 14 1 0.013790737 -0.006125975 -0.008767103 15 1 -0.010912610 0.001760196 0.013505212 16 1 -0.020079718 0.002890856 0.017615170 ------------------------------------------------------------------- Cartesian Forces: Max 0.113138570 RMS 0.036464898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093617320 RMS 0.030715107 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 --- -0.15846 0.00721 0.01761 0.01841 0.01968 Eigenvalues --- 0.03205 0.03442 0.03820 0.04631 0.04665 Eigenvalues --- 0.05140 0.05261 0.05479 0.06063 0.07380 Eigenvalues --- 0.07484 0.07781 0.08148 0.08265 0.08704 Eigenvalues --- 0.08729 0.10168 0.11234 0.12446 0.15978 Eigenvalues --- 0.16000 0.17536 0.21907 0.34398 0.34434 Eigenvalues --- 0.34436 0.34436 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34559 0.34598 0.37193 0.38208 Eigenvalues --- 0.40723 0.427841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D4 D39 1 0.56955 -0.56784 0.17569 -0.17569 0.17525 D3 D35 D17 D36 D20 1 -0.17525 0.17272 -0.17272 0.17227 -0.17227 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05385 -0.05385 -0.02425 -0.15846 2 R2 -0.56955 0.56955 0.00000 0.00721 3 R3 0.00406 -0.00406 0.00000 0.01761 4 R4 0.00299 -0.00299 0.00000 0.01841 5 R5 -0.05359 0.05359 0.00659 0.01968 6 R6 0.00013 -0.00013 0.00000 0.03205 7 R7 0.56784 -0.56784 -0.01511 0.03442 8 R8 -0.00398 0.00398 0.00000 0.03820 9 R9 -0.00292 0.00292 0.00924 0.04631 10 R10 -0.05359 0.05359 0.00000 0.04665 11 R11 -0.00292 0.00292 0.03403 0.05140 12 R12 -0.00398 0.00398 0.00000 0.05261 13 R13 0.05385 -0.05385 0.05536 0.05479 14 R14 0.00013 -0.00013 0.00357 0.06063 15 R15 0.00299 -0.00299 -0.00280 0.07380 16 R16 0.00406 -0.00406 0.00000 0.07484 17 A1 0.11047 -0.11047 -0.00299 0.07781 18 A2 -0.02979 0.02979 0.00000 0.08148 19 A3 -0.02602 0.02602 -0.00608 0.08265 20 A4 0.05012 -0.05012 0.00000 0.08704 21 A5 0.01025 -0.01025 0.00275 0.08729 22 A6 -0.02147 0.02147 0.00000 0.10168 23 A7 -0.00036 0.00036 -0.08431 0.11234 24 A8 -0.00917 0.00917 0.00000 0.12446 25 A9 0.00953 -0.00953 0.00055 0.15978 26 A10 -0.11110 0.11110 0.00000 0.16000 27 A11 0.04240 -0.04240 0.00000 0.17536 28 A12 0.04144 -0.04144 0.05650 0.21907 29 A13 -0.05047 0.05047 -0.00922 0.34398 30 A14 -0.01064 0.01064 0.00069 0.34434 31 A15 0.03555 -0.03555 0.00000 0.34436 32 A16 -0.11110 0.11110 0.00000 0.34436 33 A17 -0.01064 0.01064 -0.00070 0.34439 34 A18 -0.05047 0.05047 -0.00249 0.34441 35 A19 0.04144 -0.04144 0.00000 0.34441 36 A20 0.04240 -0.04240 0.00000 0.34441 37 A21 0.03555 -0.03555 -0.02866 0.34559 38 A22 -0.00036 0.00036 0.00000 0.34598 39 A23 0.00953 -0.00953 -0.02097 0.37193 40 A24 -0.00917 0.00917 0.00000 0.38208 41 A25 0.11047 -0.11047 0.00000 0.40723 42 A26 0.01025 -0.01025 -0.06558 0.42784 43 A27 0.05012 -0.05012 0.000001000.00000 44 A28 -0.02602 0.02602 0.000001000.00000 45 A29 -0.02979 0.02979 0.000001000.00000 46 A30 -0.02147 0.02147 0.000001000.00000 47 D1 0.05424 -0.05424 0.000001000.00000 48 D2 0.05467 -0.05467 0.000001000.00000 49 D3 0.17525 -0.17525 0.000001000.00000 50 D4 0.17569 -0.17569 0.000001000.00000 51 D5 -0.01481 0.01481 0.000001000.00000 52 D6 -0.01438 0.01438 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00633 0.00633 0.000001000.00000 55 D9 -0.01274 0.01274 0.000001000.00000 56 D10 0.01274 -0.01274 0.000001000.00000 57 D11 0.00641 -0.00641 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00633 -0.00633 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00641 0.00641 0.000001000.00000 62 D16 0.05370 -0.05370 0.000001000.00000 63 D17 0.17272 -0.17272 0.000001000.00000 64 D18 -0.01170 0.01170 0.000001000.00000 65 D19 0.05325 -0.05325 0.000001000.00000 66 D20 0.17227 -0.17227 0.000001000.00000 67 D21 -0.01215 0.01215 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00842 0.00842 0.000001000.00000 70 D24 -0.01321 0.01321 0.000001000.00000 71 D25 0.01321 -0.01321 0.000001000.00000 72 D26 0.00479 -0.00479 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00842 -0.00842 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00479 0.00479 0.000001000.00000 77 D31 -0.05370 0.05370 0.000001000.00000 78 D32 -0.05325 0.05325 0.000001000.00000 79 D33 0.01170 -0.01170 0.000001000.00000 80 D34 0.01215 -0.01215 0.000001000.00000 81 D35 -0.17272 0.17272 0.000001000.00000 82 D36 -0.17227 0.17227 0.000001000.00000 83 D37 -0.05424 0.05424 0.000001000.00000 84 D38 0.01481 -0.01481 0.000001000.00000 85 D39 -0.17525 0.17525 0.000001000.00000 86 D40 -0.05467 0.05467 0.000001000.00000 87 D41 0.01438 -0.01438 0.000001000.00000 88 D42 -0.17569 0.17569 0.000001000.00000 RFO step: Lambda0=3.627778997D-03 Lambda=-8.96374669D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.07050026 RMS(Int)= 0.00256436 Iteration 2 RMS(Cart)= 0.00330869 RMS(Int)= 0.00049563 Iteration 3 RMS(Cart)= 0.00000800 RMS(Int)= 0.00049559 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049559 ClnCor: largest displacement from symmetrization is 1.51D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68504 -0.05184 0.00000 -0.03156 -0.03157 2.65347 R2 4.51355 0.07093 0.00000 0.20745 0.20747 4.72102 R3 2.06561 -0.01530 0.00000 -0.01047 -0.01047 2.05514 R4 2.06529 -0.01409 0.00000 -0.00956 -0.00956 2.05573 R5 2.66269 -0.07730 0.00000 -0.03965 -0.03964 2.62304 R6 2.05840 -0.03433 0.00000 -0.02179 -0.02179 2.03661 R7 4.83223 0.09362 0.00000 0.09783 0.09781 4.93004 R8 2.06316 -0.01174 0.00000 -0.00724 -0.00724 2.05592 R9 2.06360 -0.01010 0.00000 -0.00625 -0.00625 2.05735 R10 2.66269 -0.07730 0.00000 -0.03965 -0.03964 2.62304 R11 2.06360 -0.01010 0.00000 -0.00625 -0.00625 2.05735 R12 2.06316 -0.01174 0.00000 -0.00724 -0.00724 2.05592 R13 2.68504 -0.05184 0.00000 -0.03156 -0.03157 2.65347 R14 2.05840 -0.03433 0.00000 -0.02179 -0.02179 2.03661 R15 2.06529 -0.01409 0.00000 -0.00956 -0.00956 2.05573 R16 2.06561 -0.01530 0.00000 -0.01047 -0.01047 2.05514 A1 1.44757 0.04035 0.00000 0.04263 0.04170 1.48926 A2 2.09407 -0.00468 0.00000 -0.00158 -0.00190 2.09217 A3 2.06645 -0.00580 0.00000 -0.00344 -0.00258 2.06387 A4 1.77783 0.01100 0.00000 0.00674 0.00709 1.78492 A5 1.88523 -0.04395 0.00000 -0.05326 -0.05317 1.83206 A6 2.03210 0.00692 0.00000 0.00692 0.00654 2.03864 A7 2.19712 0.04667 0.00000 0.03307 0.03312 2.23024 A8 2.03881 -0.02201 0.00000 -0.01356 -0.01389 2.02492 A9 2.04726 -0.02469 0.00000 -0.01956 -0.01988 2.02738 A10 1.38595 0.03375 0.00000 0.06304 0.06231 1.44826 A11 2.08771 -0.00541 0.00000 -0.01020 -0.01116 2.07655 A12 2.05823 -0.00860 0.00000 -0.01373 -0.01220 2.04603 A13 1.90783 0.00887 0.00000 0.01414 0.01460 1.92243 A14 2.05400 -0.04746 0.00000 -0.06226 -0.06231 1.99170 A15 1.91567 0.01580 0.00000 0.01285 0.01240 1.92807 A16 1.38595 0.03375 0.00000 0.06304 0.06231 1.44826 A17 2.05400 -0.04746 0.00000 -0.06226 -0.06231 1.99170 A18 1.90783 0.00887 0.00000 0.01414 0.01460 1.92243 A19 2.05823 -0.00860 0.00000 -0.01373 -0.01220 2.04603 A20 2.08771 -0.00541 0.00000 -0.01020 -0.01116 2.07655 A21 1.91567 0.01580 0.00000 0.01285 0.01240 1.92807 A22 2.19712 0.04667 0.00000 0.03307 0.03312 2.23024 A23 2.04726 -0.02469 0.00000 -0.01956 -0.01988 2.02738 A24 2.03881 -0.02201 0.00000 -0.01356 -0.01389 2.02492 A25 1.44757 0.04035 0.00000 0.04263 0.04170 1.48926 A26 1.88523 -0.04395 0.00000 -0.05326 -0.05317 1.83206 A27 1.77783 0.01100 0.00000 0.00674 0.00709 1.78492 A28 2.06645 -0.00580 0.00000 -0.00344 -0.00258 2.06387 A29 2.09407 -0.00468 0.00000 -0.00158 -0.00190 2.09217 A30 2.03210 0.00692 0.00000 0.00692 0.00654 2.03864 D1 1.89462 -0.05856 0.00000 -0.10325 -0.10353 1.79109 D2 -1.24530 -0.03641 0.00000 -0.06461 -0.06461 -1.30991 D3 -2.64930 -0.02297 0.00000 -0.07137 -0.07173 -2.72104 D4 0.49397 -0.00082 0.00000 -0.03274 -0.03282 0.46115 D5 0.03240 -0.02966 0.00000 -0.06504 -0.06510 -0.03270 D6 -3.10752 -0.00752 0.00000 -0.02641 -0.02618 -3.13370 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.05293 -0.00476 0.00000 -0.00764 -0.00687 -2.05980 D9 2.08117 0.00187 0.00000 0.00552 0.00590 2.08707 D10 -2.08117 -0.00187 0.00000 -0.00552 -0.00590 -2.08707 D11 2.14908 -0.00663 0.00000 -0.01317 -0.01277 2.13632 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.05293 0.00476 0.00000 0.00764 0.00687 2.05980 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.14908 0.00663 0.00000 0.01317 0.01277 -2.13632 D16 -1.86462 0.06062 0.00000 0.09302 0.09319 -1.77143 D17 2.56325 0.03211 0.00000 0.04256 0.04299 2.60624 D18 0.15717 0.02325 0.00000 0.05324 0.05328 0.21044 D19 1.27528 0.03838 0.00000 0.05422 0.05423 1.32951 D20 -0.58003 0.00987 0.00000 0.00376 0.00403 -0.57600 D21 -2.98611 0.00101 0.00000 0.01444 0.01432 -2.97179 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.02636 0.00459 0.00000 0.01250 0.01114 2.03751 D24 -2.05694 -0.00407 0.00000 -0.00757 -0.00855 -2.06549 D25 2.05694 0.00407 0.00000 0.00757 0.00855 2.06549 D26 -2.19988 0.00866 0.00000 0.02007 0.01969 -2.18019 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.02636 -0.00459 0.00000 -0.01250 -0.01114 -2.03751 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.19988 -0.00866 0.00000 -0.02007 -0.01969 2.18019 D31 1.86462 -0.06062 0.00000 -0.09302 -0.09319 1.77143 D32 -1.27528 -0.03838 0.00000 -0.05422 -0.05423 -1.32951 D33 -0.15717 -0.02325 0.00000 -0.05324 -0.05328 -0.21044 D34 2.98611 -0.00101 0.00000 -0.01444 -0.01432 2.97179 D35 -2.56325 -0.03211 0.00000 -0.04256 -0.04299 -2.60624 D36 0.58003 -0.00987 0.00000 -0.00376 -0.00403 0.57600 D37 -1.89462 0.05856 0.00000 0.10325 0.10353 -1.79109 D38 -0.03240 0.02966 0.00000 0.06504 0.06510 0.03270 D39 2.64930 0.02297 0.00000 0.07137 0.07173 2.72104 D40 1.24530 0.03641 0.00000 0.06461 0.06461 1.30991 D41 3.10752 0.00752 0.00000 0.02641 0.02618 3.13370 D42 -0.49397 0.00082 0.00000 0.03274 0.03282 -0.46115 Item Value Threshold Converged? Maximum Force 0.093617 0.000450 NO RMS Force 0.030715 0.000300 NO Maximum Displacement 0.284080 0.001800 NO RMS Displacement 0.071696 0.001200 NO Predicted change in Energy=-1.020754D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031159 -2.362524 1.667841 2 6 0 -0.424512 -1.097136 1.717141 3 6 0 -0.844412 0.071986 1.097841 4 6 0 1.040940 -0.529884 -0.601976 5 6 0 1.215622 -1.620724 0.238412 6 6 0 0.774260 -2.938877 0.040091 7 1 0 -0.857633 -3.077977 2.468307 8 1 0 0.495707 -1.035408 2.274714 9 1 0 1.720324 -1.426349 1.170610 10 1 0 0.253463 -3.173723 -0.885666 11 1 0 1.281788 -3.760955 0.539424 12 1 0 -1.958091 -2.467718 1.108251 13 1 0 -0.629586 1.026720 1.573193 14 1 0 -1.845069 0.076816 0.668963 15 1 0 0.683205 -0.730297 -1.610506 16 1 0 1.797376 0.251949 -0.614934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404158 0.000000 3 C 2.507312 1.388055 0.000000 4 C 3.578300 2.801361 2.608865 0.000000 5 C 2.764337 2.269543 2.801361 1.388055 0.000000 6 C 2.498257 2.764337 3.578300 2.507312 1.404158 7 H 1.087533 2.162307 3.435203 4.418596 3.375560 8 H 2.112073 1.077729 2.099350 2.971225 2.237722 9 H 2.948614 2.237722 2.971225 2.099350 1.077729 10 H 2.971312 3.398009 3.959072 2.773172 2.145018 11 H 2.928934 3.375560 4.418596 3.435203 2.162307 12 H 1.087846 2.145018 2.773172 3.959072 3.398009 13 H 3.414264 2.138584 1.087947 3.153574 3.492191 14 H 2.758729 2.120100 1.088702 3.211295 3.526307 15 H 4.043609 3.526307 3.211295 1.088702 2.120100 16 H 4.477404 3.492191 3.153574 1.087947 2.138584 6 7 8 9 10 6 C 0.000000 7 H 2.928934 0.000000 8 H 2.948614 2.457864 0.000000 9 H 2.112073 3.325321 1.694570 0.000000 10 H 1.087846 3.534521 3.823490 3.071363 0.000000 11 H 1.087533 2.960433 3.325321 2.457864 1.852883 12 H 2.971312 1.852883 3.071363 3.823490 3.060248 13 H 4.477404 4.207348 2.451691 3.420775 4.946664 14 H 4.043609 3.763693 3.048723 3.901690 4.169738 15 H 2.758729 4.952019 3.901690 3.048723 2.584647 16 H 3.414264 5.257743 3.420775 2.451691 3.767253 11 12 13 14 15 11 H 0.000000 12 H 3.534521 0.000000 13 H 5.257743 3.767253 0.000000 14 H 4.952019 2.584647 1.788113 0.000000 15 H 3.763693 4.169738 3.866067 3.498511 0.000000 16 H 4.207348 4.946664 3.358321 3.866067 1.788113 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 0.716076 1.047166 1.249129 2 6 0 -0.371419 0.166293 1.134771 3 6 0 -0.371419 -1.211354 1.304432 4 6 0 -0.371419 -1.211354 -1.304432 5 6 0 -0.371419 0.166293 -1.134771 6 6 0 0.716076 1.047166 -1.249129 7 1 0 0.542012 2.095512 1.480217 8 1 0 -1.310729 0.609630 0.847285 9 1 0 -1.310729 0.609630 -0.847285 10 1 0 1.683641 0.636962 -1.530124 11 1 0 0.542012 2.095512 -1.480217 12 1 0 1.683641 0.636962 1.530124 13 1 0 -1.270346 -1.696263 1.679160 14 1 0 0.515993 -1.658463 1.749256 15 1 0 0.515993 -1.658463 -1.749256 16 1 0 -1.270346 -1.696263 -1.679160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400752 3.4106659 2.1829186 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 222.9318614930 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) = -231.504464432 A.U. after 13 cycles Convg = 0.3406D-08 -V/T = 2.0029 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 0.011495378 0.024671277 -0.012747007 2 6 -0.057781208 0.014582120 0.043677330 3 6 -0.019424961 -0.022350919 0.025950381 4 6 0.017849764 -0.034250313 -0.007656175 5 6 0.048565801 -0.019367558 -0.052204176 6 6 -0.004289259 0.029710284 0.001484280 7 1 0.006009535 0.003586220 -0.014089080 8 1 -0.017007053 0.003619994 0.011771153 9 1 0.013049130 -0.005974989 -0.015327230 10 1 0.002885499 0.000278983 0.010033753 11 1 -0.012339624 0.009443912 0.002454357 12 1 0.009413572 -0.001805006 0.004148101 13 1 0.017379969 -0.007016240 -0.015350672 14 1 0.012073771 -0.003207278 -0.009243105 15 1 -0.010311231 0.003938796 0.010939011 16 1 -0.017569084 0.004140718 0.016159079 ------------------------------------------------------------------- Cartesian Forces: Max 0.057781208 RMS 0.019935862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036409397 RMS 0.013902824 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 --- -0.17990 0.00663 0.01790 0.01845 0.02004 Eigenvalues --- 0.02415 0.03148 0.04214 0.04639 0.05077 Eigenvalues --- 0.05424 0.05501 0.05963 0.06809 0.07379 Eigenvalues --- 0.07676 0.07911 0.07965 0.08307 0.08323 Eigenvalues --- 0.08499 0.10262 0.12172 0.15331 0.15971 Eigenvalues --- 0.15988 0.17759 0.32148 0.34350 0.34434 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.36654 0.38489 0.39970 Eigenvalues --- 0.40873 0.531321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 1 0.57281 -0.57049 0.17407 -0.17407 0.17381 D4 D35 D17 D36 D20 1 -0.17381 0.16966 -0.16966 0.16955 -0.16955 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05399 -0.05399 -0.01173 -0.17990 2 R2 -0.57281 0.57281 0.00000 0.00663 3 R3 0.00411 -0.00411 0.00000 0.01790 4 R4 0.00303 -0.00303 0.00000 0.01845 5 R5 -0.05357 0.05357 -0.00026 0.02004 6 R6 0.00017 -0.00017 0.02194 0.02415 7 R7 0.57049 -0.57049 0.00000 0.03148 8 R8 -0.00398 0.00398 0.00000 0.04214 9 R9 -0.00292 0.00292 0.01133 0.04639 10 R10 -0.05357 0.05357 0.00000 0.05077 11 R11 -0.00292 0.00292 0.00443 0.05424 12 R12 -0.00398 0.00398 0.00000 0.05501 13 R13 0.05399 -0.05399 0.00167 0.05963 14 R14 0.00017 -0.00017 0.00122 0.06809 15 R15 0.00303 -0.00303 0.00000 0.07379 16 R16 0.00411 -0.00411 -0.00338 0.07676 17 A1 0.11065 -0.11065 0.00103 0.07911 18 A2 -0.03263 0.03263 0.00000 0.07965 19 A3 -0.02376 0.02376 0.00000 0.08307 20 A4 0.05059 -0.05059 0.00292 0.08323 21 A5 0.00809 -0.00809 0.01200 0.08499 22 A6 -0.01925 0.01925 0.00000 0.10262 23 A7 -0.00045 0.00045 0.00000 0.12172 24 A8 -0.00904 0.00904 -0.01937 0.15331 25 A9 0.00949 -0.00949 0.00073 0.15971 26 A10 -0.11138 0.11138 0.00000 0.15988 27 A11 0.04771 -0.04771 0.00000 0.17759 28 A12 0.03977 -0.03977 0.00622 0.32148 29 A13 -0.05188 0.05188 -0.01249 0.34350 30 A14 -0.00865 0.00865 -0.00015 0.34434 31 A15 0.03397 -0.03397 0.00000 0.34436 32 A16 -0.11138 0.11138 0.00000 0.34436 33 A17 -0.00865 0.00865 0.00012 0.34439 34 A18 -0.05188 0.05188 -0.00077 0.34440 35 A19 0.03977 -0.03977 0.00000 0.34441 36 A20 0.04771 -0.04771 0.00000 0.34441 37 A21 0.03397 -0.03397 0.00000 0.34598 38 A22 -0.00045 0.00045 0.00402 0.36654 39 A23 0.00949 -0.00949 0.00000 0.38489 40 A24 -0.00904 0.00904 -0.01009 0.39970 41 A25 0.11065 -0.11065 0.00000 0.40873 42 A26 0.00809 -0.00809 -0.05225 0.53132 43 A27 0.05059 -0.05059 0.000001000.00000 44 A28 -0.02376 0.02376 0.000001000.00000 45 A29 -0.03263 0.03263 0.000001000.00000 46 A30 -0.01925 0.01925 0.000001000.00000 47 D1 0.05377 -0.05377 0.000001000.00000 48 D2 0.05351 -0.05351 0.000001000.00000 49 D3 0.17407 -0.17407 0.000001000.00000 50 D4 0.17381 -0.17381 0.000001000.00000 51 D5 -0.01320 0.01320 0.000001000.00000 52 D6 -0.01346 0.01346 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00449 0.00449 0.000001000.00000 55 D9 -0.00938 0.00938 0.000001000.00000 56 D10 0.00938 -0.00938 0.000001000.00000 57 D11 0.00490 -0.00490 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00449 -0.00449 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00490 0.00490 0.000001000.00000 62 D16 0.05270 -0.05270 0.000001000.00000 63 D17 0.16966 -0.16966 0.000001000.00000 64 D18 -0.01002 0.01002 0.000001000.00000 65 D19 0.05259 -0.05259 0.000001000.00000 66 D20 0.16955 -0.16955 0.000001000.00000 67 D21 -0.01013 0.01013 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00597 0.00597 0.000001000.00000 70 D24 -0.00886 0.00886 0.000001000.00000 71 D25 0.00886 -0.00886 0.000001000.00000 72 D26 0.00289 -0.00289 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00597 -0.00597 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00289 0.00289 0.000001000.00000 77 D31 -0.05270 0.05270 0.000001000.00000 78 D32 -0.05259 0.05259 0.000001000.00000 79 D33 0.01002 -0.01002 0.000001000.00000 80 D34 0.01013 -0.01013 0.000001000.00000 81 D35 -0.16966 0.16966 0.000001000.00000 82 D36 -0.16955 0.16955 0.000001000.00000 83 D37 -0.05377 0.05377 0.000001000.00000 84 D38 0.01320 -0.01320 0.000001000.00000 85 D39 -0.17407 0.17407 0.000001000.00000 86 D40 -0.05351 0.05351 0.000001000.00000 87 D41 0.01346 -0.01346 0.000001000.00000 88 D42 -0.17381 0.17381 0.000001000.00000 RFO step: Lambda0=7.612703080D-04 Lambda=-2.20572968D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06695226 RMS(Int)= 0.00431468 Iteration 2 RMS(Cart)= 0.00438717 RMS(Int)= 0.00180085 Iteration 3 RMS(Cart)= 0.00002698 RMS(Int)= 0.00180076 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00180076 ClnCor: largest displacement from symmetrization is 2.25D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65347 -0.03641 0.00000 -0.03144 -0.03143 2.62204 R2 4.72102 0.02134 0.00000 0.01549 0.01539 4.73641 R3 2.05514 -0.01177 0.00000 -0.01912 -0.01912 2.03602 R4 2.05573 -0.00998 0.00000 -0.01512 -0.01512 2.04061 R5 2.62304 -0.03487 0.00000 -0.02673 -0.02673 2.59631 R6 2.03661 -0.00822 0.00000 0.01322 0.01322 2.04983 R7 4.93004 0.03102 0.00000 -0.08599 -0.08589 4.84415 R8 2.05592 -0.00943 0.00000 -0.01490 -0.01490 2.04102 R9 2.05735 -0.00747 0.00000 -0.01082 -0.01082 2.04653 R10 2.62304 -0.03487 0.00000 -0.02673 -0.02673 2.59631 R11 2.05735 -0.00747 0.00000 -0.01082 -0.01082 2.04653 R12 2.05592 -0.00943 0.00000 -0.01490 -0.01490 2.04102 R13 2.65347 -0.03641 0.00000 -0.03144 -0.03143 2.62204 R14 2.03661 -0.00822 0.00000 0.01322 0.01322 2.04983 R15 2.05573 -0.00998 0.00000 -0.01512 -0.01512 2.04061 R16 2.05514 -0.01177 0.00000 -0.01912 -0.01912 2.03602 A1 1.48926 0.01508 0.00000 0.03505 0.03938 1.52864 A2 2.09217 -0.00170 0.00000 0.00935 0.00924 2.10141 A3 2.06387 -0.00030 0.00000 0.01690 0.01640 2.08027 A4 1.78492 0.00209 0.00000 -0.06344 -0.06555 1.71937 A5 1.83206 -0.01906 0.00000 -0.03159 -0.03343 1.79863 A6 2.03864 0.00281 0.00000 0.00219 0.00002 2.03866 A7 2.23024 0.00568 0.00000 -0.06657 -0.06854 2.16170 A8 2.02492 -0.00350 0.00000 0.02993 0.02871 2.05363 A9 2.02738 -0.00262 0.00000 0.03326 0.03188 2.05925 A10 1.44826 0.01297 0.00000 0.05483 0.05919 1.50745 A11 2.07655 -0.00123 0.00000 0.01588 0.01609 2.09264 A12 2.04603 -0.00071 0.00000 0.02509 0.02554 2.07157 A13 1.92243 -0.00170 0.00000 -0.07110 -0.07497 1.84746 A14 1.99170 -0.02418 0.00000 -0.07779 -0.07988 1.91182 A15 1.92807 0.01036 0.00000 0.02945 0.02354 1.95161 A16 1.44826 0.01297 0.00000 0.05483 0.05919 1.50745 A17 1.99170 -0.02418 0.00000 -0.07779 -0.07988 1.91182 A18 1.92243 -0.00170 0.00000 -0.07110 -0.07497 1.84746 A19 2.04603 -0.00071 0.00000 0.02509 0.02554 2.07157 A20 2.07655 -0.00123 0.00000 0.01588 0.01609 2.09264 A21 1.92807 0.01036 0.00000 0.02945 0.02354 1.95161 A22 2.23024 0.00568 0.00000 -0.06657 -0.06854 2.16170 A23 2.02738 -0.00262 0.00000 0.03326 0.03188 2.05925 A24 2.02492 -0.00350 0.00000 0.02993 0.02871 2.05363 A25 1.48926 0.01508 0.00000 0.03505 0.03938 1.52864 A26 1.83206 -0.01906 0.00000 -0.03159 -0.03343 1.79863 A27 1.78492 0.00209 0.00000 -0.06344 -0.06555 1.71937 A28 2.06387 -0.00030 0.00000 0.01690 0.01640 2.08027 A29 2.09217 -0.00170 0.00000 0.00935 0.00924 2.10141 A30 2.03864 0.00281 0.00000 0.00219 0.00002 2.03866 D1 1.79109 -0.02754 0.00000 -0.11641 -0.11550 1.67558 D2 -1.30991 -0.01382 0.00000 -0.01225 -0.01239 -1.32230 D3 -2.72104 -0.01659 0.00000 -0.16932 -0.16820 -2.88924 D4 0.46115 -0.00287 0.00000 -0.06517 -0.06509 0.39606 D5 -0.03270 -0.01391 0.00000 -0.10014 -0.10014 -0.13284 D6 -3.13370 -0.00019 0.00000 0.00401 0.00298 -3.13072 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.05980 -0.00265 0.00000 -0.02504 -0.02460 -2.08440 D9 2.08707 0.00139 0.00000 0.01485 0.01408 2.10115 D10 -2.08707 -0.00139 0.00000 -0.01485 -0.01408 -2.10115 D11 2.13632 -0.00404 0.00000 -0.03988 -0.03868 2.09763 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.05980 0.00265 0.00000 0.02504 0.02460 2.08440 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.13632 0.00404 0.00000 0.03988 0.03868 -2.09763 D16 -1.77143 0.02853 0.00000 0.10905 0.10710 -1.66434 D17 2.60624 0.02351 0.00000 0.15967 0.15881 2.76505 D18 0.21044 0.00777 0.00000 0.05138 0.05072 0.26116 D19 1.32951 0.01478 0.00000 0.00471 0.00360 1.33312 D20 -0.57600 0.00976 0.00000 0.05532 0.05531 -0.52069 D21 -2.97179 -0.00599 0.00000 -0.05297 -0.05278 -3.02457 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.03751 0.00280 0.00000 0.04484 0.04303 2.08054 D24 -2.06549 -0.00314 0.00000 -0.03203 -0.03031 -2.09580 D25 2.06549 0.00314 0.00000 0.03203 0.03031 2.09580 D26 -2.18019 0.00593 0.00000 0.07687 0.07334 -2.10685 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.03751 -0.00280 0.00000 -0.04484 -0.04303 -2.08054 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.18019 -0.00593 0.00000 -0.07687 -0.07334 2.10685 D31 1.77143 -0.02853 0.00000 -0.10905 -0.10710 1.66434 D32 -1.32951 -0.01478 0.00000 -0.00471 -0.00360 -1.33312 D33 -0.21044 -0.00777 0.00000 -0.05138 -0.05072 -0.26116 D34 2.97179 0.00599 0.00000 0.05297 0.05278 3.02457 D35 -2.60624 -0.02351 0.00000 -0.15967 -0.15881 -2.76505 D36 0.57600 -0.00976 0.00000 -0.05532 -0.05531 0.52069 D37 -1.79109 0.02754 0.00000 0.11641 0.11550 -1.67558 D38 0.03270 0.01391 0.00000 0.10014 0.10014 0.13284 D39 2.72104 0.01659 0.00000 0.16932 0.16820 2.88924 D40 1.30991 0.01382 0.00000 0.01225 0.01239 1.32230 D41 3.13370 0.00019 0.00000 -0.00401 -0.00298 3.13072 D42 -0.46115 0.00287 0.00000 0.06517 0.06509 -0.39606 Item Value Threshold Converged? Maximum Force 0.036409 0.000450 NO RMS Force 0.013903 0.000300 NO Maximum Displacement 0.205650 0.001800 NO RMS Displacement 0.068914 0.001200 NO Predicted change in Energy=-3.442104D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029625 -2.330871 1.664585 2 6 0 -0.434043 -1.084382 1.794076 3 6 0 -0.829954 0.029536 1.094027 4 6 0 1.022550 -0.561848 -0.576174 5 6 0 1.292750 -1.635634 0.237215 6 6 0 0.781680 -2.909103 0.031528 7 1 0 -0.841331 -3.103306 2.391711 8 1 0 0.474247 -1.018991 2.383447 9 1 0 1.829150 -1.451523 1.161879 10 1 0 0.234633 -3.116801 -0.876029 11 1 0 1.200485 -3.755124 0.550829 12 1 0 -1.929197 -2.426031 1.074860 13 1 0 -0.587861 1.013899 1.466791 14 1 0 -1.789156 0.014094 0.591498 15 1 0 0.586852 -0.744410 -1.550689 16 1 0 1.691043 0.286393 -0.587849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387523 0.000000 3 C 2.436580 1.373909 0.000000 4 C 3.515944 2.830687 2.563412 0.000000 5 C 2.813212 2.389458 2.830687 1.373909 0.000000 6 C 2.506402 2.813212 3.515944 2.436580 1.387523 7 H 1.077415 2.144552 3.390989 4.329134 3.369008 8 H 2.121184 1.084724 2.112570 3.044499 2.378342 9 H 3.032912 2.378342 3.044499 2.112570 1.084724 10 H 2.944614 3.421595 3.861852 2.690447 2.133724 11 H 2.870948 3.369008 4.329134 3.390989 2.144552 12 H 1.079842 2.133724 2.690447 3.861852 3.421595 13 H 3.379610 2.129215 1.080062 3.041400 3.473986 14 H 2.688357 2.118767 1.082978 3.098525 3.513582 15 H 3.932918 3.513582 3.098525 1.082978 2.118767 16 H 4.396085 3.473986 3.041400 1.080062 2.129215 6 7 8 9 10 6 C 0.000000 7 H 2.870948 0.000000 8 H 3.032912 2.464788 0.000000 9 H 2.121184 3.372289 1.874853 0.000000 10 H 1.079842 3.440350 3.883607 3.077125 0.000000 11 H 1.077415 2.825372 3.372289 2.464788 1.837458 12 H 2.944614 1.837458 3.077125 3.883607 2.994209 13 H 4.396085 4.227422 2.470015 3.466009 4.819542 14 H 3.932918 3.722542 3.066161 3.945314 4.006477 15 H 2.688357 4.811093 3.945314 3.066161 2.491477 16 H 3.379610 5.175012 3.466009 2.470015 3.712938 11 12 13 14 15 11 H 0.000000 12 H 3.440350 0.000000 13 H 5.175012 3.712938 0.000000 14 H 4.811093 2.491477 1.791328 0.000000 15 H 3.722542 4.006477 3.684670 3.287812 0.000000 16 H 4.227422 4.819542 3.153445 3.684670 1.791328 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 0.751099 0.981439 1.253201 2 6 0 -0.396116 0.203171 1.194729 3 6 0 -0.396116 -1.167982 1.281706 4 6 0 -0.396116 -1.167982 -1.281706 5 6 0 -0.396116 0.203171 -1.194729 6 6 0 0.751099 0.981439 -1.253201 7 1 0 0.681116 2.044684 1.412686 8 1 0 -1.327060 0.696895 0.937427 9 1 0 -1.327060 0.696895 -0.937427 10 1 0 1.693169 0.513387 -1.497105 11 1 0 0.681116 2.044684 -1.412686 12 1 0 1.693169 0.513387 1.497105 13 1 0 -1.295175 -1.688741 1.576722 14 1 0 0.494748 -1.665993 1.643906 15 1 0 0.494748 -1.665993 -1.643906 16 1 0 -1.295175 -1.688741 -1.576722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4592014 3.3685942 2.2204847 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 223.9326512540 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) = -231.541339129 A.U. after 12 cycles Convg = 0.8556D-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 0.015957739 0.012806368 -0.005854400 2 6 -0.038688378 -0.000084385 0.026062903 3 6 -0.007114356 -0.001211629 0.010450737 4 6 0.009754292 -0.006596690 -0.004757885 5 6 0.026237731 -0.020811066 -0.032473892 6 6 -0.001953246 0.018524179 0.010293983 7 1 0.004056645 0.000238978 -0.007053927 8 1 -0.016690386 0.002505781 0.005152443 9 1 0.006430544 -0.004875227 -0.015693179 10 1 0.000733572 0.000135984 0.005154190 11 1 -0.006743684 0.003686820 0.002683552 12 1 0.004866491 -0.001183388 0.001427987 13 1 0.013334013 -0.004085294 -0.009947797 14 1 0.008898290 -0.004076616 -0.006371528 15 1 -0.007755554 0.001239872 0.008643427 16 1 -0.011323713 0.003786312 0.012283386 ------------------------------------------------------------------- Cartesian Forces: Max 0.038688378 RMS 0.012289778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020681229 RMS 0.008971291 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 --- -0.23631 0.00629 0.01173 0.01801 0.01898 Eigenvalues --- 0.02144 0.03365 0.04316 0.05135 0.05628 Eigenvalues --- 0.05689 0.05718 0.06164 0.07255 0.07292 Eigenvalues --- 0.07836 0.07837 0.08067 0.08083 0.08215 Eigenvalues --- 0.08369 0.10110 0.12367 0.15612 0.15817 Eigenvalues --- 0.15914 0.17449 0.32160 0.34410 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34464 0.34598 0.38581 0.39372 0.40709 Eigenvalues --- 0.41607 0.525931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.58262 -0.53741 0.17436 0.17436 -0.17371 R10 D35 D17 D36 D20 1 -0.17371 -0.14848 0.14848 -0.14106 0.14106 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 0.17436 -0.00135 -0.23631 2 R2 -0.56884 -0.53741 0.00000 0.00629 3 R3 0.00383 -0.00455 -0.03810 0.01173 4 R4 0.00279 -0.00439 0.00000 0.01801 5 R5 -0.05419 -0.17371 0.00000 0.01898 6 R6 -0.00010 0.02030 0.01160 0.02144 7 R7 0.57099 0.58262 0.00000 0.03365 8 R8 -0.00422 -0.00580 0.00000 0.04316 9 R9 -0.00311 -0.00206 -0.01984 0.05135 10 R10 -0.05419 -0.17371 0.00000 0.05628 11 R11 -0.00311 -0.00206 0.00000 0.05689 12 R12 -0.00422 -0.00580 0.00198 0.05718 13 R13 0.05317 0.17436 -0.00215 0.06164 14 R14 -0.00010 0.02030 0.00464 0.07255 15 R15 0.00279 -0.00439 0.00000 0.07292 16 R16 0.00383 -0.00455 0.00862 0.07836 17 A1 0.11137 0.10679 0.00000 0.07837 18 A2 -0.02779 -0.01935 0.00000 0.08067 19 A3 -0.02085 -0.02500 0.00019 0.08083 20 A4 0.04556 0.00261 -0.00278 0.08215 21 A5 0.00772 0.02404 -0.00960 0.08369 22 A6 -0.01395 -0.00640 0.00000 0.10110 23 A7 -0.00017 -0.04889 0.00000 0.12367 24 A8 -0.00931 0.03249 -0.02022 0.15612 25 A9 0.00937 0.01515 0.00000 0.15817 26 A10 -0.10954 -0.11524 0.00555 0.15914 27 A11 0.04280 0.03697 0.00000 0.17449 28 A12 0.03406 0.03686 0.00884 0.32160 29 A13 -0.04743 -0.02433 -0.00984 0.34410 30 A14 -0.01070 0.00310 0.00138 0.34436 31 A15 0.02565 0.01066 0.00000 0.34436 32 A16 -0.10954 -0.11524 0.00000 0.34436 33 A17 -0.01070 0.00310 0.00039 0.34441 34 A18 -0.04743 -0.02433 0.00000 0.34441 35 A19 0.03406 0.03686 0.00000 0.34441 36 A20 0.04280 0.03697 -0.00651 0.34464 37 A21 0.02565 0.01066 0.00000 0.34598 38 A22 -0.00017 -0.04889 0.00000 0.38581 39 A23 0.00937 0.01515 0.01223 0.39372 40 A24 -0.00931 0.03249 0.00000 0.40709 41 A25 0.11137 0.10679 -0.01335 0.41607 42 A26 0.00772 0.02404 -0.06253 0.52593 43 A27 0.04556 0.00261 0.000001000.00000 44 A28 -0.02085 -0.02500 0.000001000.00000 45 A29 -0.02779 -0.01935 0.000001000.00000 46 A30 -0.01395 -0.00640 0.000001000.00000 47 D1 0.05685 0.06135 0.000001000.00000 48 D2 0.05713 0.07005 0.000001000.00000 49 D3 0.17384 0.12619 0.000001000.00000 50 D4 0.17411 0.13489 0.000001000.00000 51 D5 -0.01299 -0.02427 0.000001000.00000 52 D6 -0.01271 -0.01558 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00616 -0.00212 0.000001000.00000 55 D9 -0.00978 -0.00359 0.000001000.00000 56 D10 0.00978 0.00359 0.000001000.00000 57 D11 0.00361 0.00147 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00616 0.00212 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00361 -0.00147 0.000001000.00000 62 D16 0.06040 0.05716 0.000001000.00000 63 D17 0.17458 0.14848 0.000001000.00000 64 D18 -0.00864 0.00113 0.000001000.00000 65 D19 0.05870 0.04974 0.000001000.00000 66 D20 0.17287 0.14106 0.000001000.00000 67 D21 -0.01034 -0.00629 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00560 -0.00300 0.000001000.00000 70 D24 -0.00842 -0.00278 0.000001000.00000 71 D25 0.00842 0.00278 0.000001000.00000 72 D26 0.00281 -0.00022 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00560 0.00300 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00281 0.00022 0.000001000.00000 77 D31 -0.06040 -0.05716 0.000001000.00000 78 D32 -0.05870 -0.04974 0.000001000.00000 79 D33 0.00864 -0.00113 0.000001000.00000 80 D34 0.01034 0.00629 0.000001000.00000 81 D35 -0.17458 -0.14848 0.000001000.00000 82 D36 -0.17287 -0.14106 0.000001000.00000 83 D37 -0.05685 -0.06135 0.000001000.00000 84 D38 0.01299 0.02427 0.000001000.00000 85 D39 -0.17384 -0.12619 0.000001000.00000 86 D40 -0.05713 -0.07005 0.000001000.00000 87 D41 0.01271 0.01558 0.000001000.00000 88 D42 -0.17411 -0.13489 0.000001000.00000 RFO step: Lambda0=7.703043591D-06 Lambda=-4.41627586D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.07418644 RMS(Int)= 0.00371691 Iteration 2 RMS(Cart)= 0.00408110 RMS(Int)= 0.00157727 Iteration 3 RMS(Cart)= 0.00001701 RMS(Int)= 0.00157721 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00157721 ClnCor: largest displacement from symmetrization is 1.41D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62204 -0.02068 0.00000 -0.01279 -0.01279 2.60925 R2 4.73641 0.00988 0.00000 -0.10452 -0.10421 4.63220 R3 2.03602 -0.00422 0.00000 -0.00588 -0.00588 2.03014 R4 2.04061 -0.00473 0.00000 -0.00888 -0.00888 2.03172 R5 2.59631 -0.00969 0.00000 0.00014 0.00014 2.59645 R6 2.04983 -0.01103 0.00000 -0.01305 -0.01305 2.03678 R7 4.84415 0.01140 0.00000 -0.13186 -0.13216 4.71198 R8 2.04102 -0.00417 0.00000 -0.00764 -0.00764 2.03338 R9 2.04653 -0.00487 0.00000 -0.01152 -0.01152 2.03501 R10 2.59631 -0.00969 0.00000 0.00014 0.00014 2.59645 R11 2.04653 -0.00487 0.00000 -0.01152 -0.01152 2.03501 R12 2.04102 -0.00417 0.00000 -0.00764 -0.00764 2.03338 R13 2.62204 -0.02068 0.00000 -0.01279 -0.01279 2.60925 R14 2.04983 -0.01103 0.00000 -0.01305 -0.01305 2.03678 R15 2.04061 -0.00473 0.00000 -0.00888 -0.00888 2.03172 R16 2.03602 -0.00422 0.00000 -0.00588 -0.00588 2.03014 A1 1.52864 0.01134 0.00000 0.05770 0.06000 1.58864 A2 2.10141 -0.00038 0.00000 0.01115 0.01143 2.11283 A3 2.08027 -0.00055 0.00000 0.00010 0.00074 2.08101 A4 1.71937 0.00188 0.00000 -0.03499 -0.03668 1.68269 A5 1.79863 -0.01472 0.00000 -0.05481 -0.05571 1.74292 A6 2.03866 0.00142 0.00000 0.00115 -0.00058 2.03807 A7 2.16170 0.00850 0.00000 -0.02842 -0.02943 2.13227 A8 2.05363 -0.00498 0.00000 0.00988 0.00879 2.06242 A9 2.05925 -0.00463 0.00000 0.00820 0.00712 2.06637 A10 1.50745 0.01127 0.00000 0.06382 0.06592 1.57337 A11 2.09264 -0.00044 0.00000 0.01779 0.01833 2.11097 A12 2.07157 -0.00110 0.00000 0.00659 0.00754 2.07911 A13 1.84746 -0.00268 0.00000 -0.06811 -0.07046 1.77700 A14 1.91182 -0.01870 0.00000 -0.10056 -0.10200 1.80982 A15 1.95161 0.00708 0.00000 0.03777 0.03111 1.98272 A16 1.50745 0.01127 0.00000 0.06382 0.06592 1.57337 A17 1.91182 -0.01870 0.00000 -0.10056 -0.10200 1.80982 A18 1.84746 -0.00268 0.00000 -0.06811 -0.07046 1.77700 A19 2.07157 -0.00110 0.00000 0.00659 0.00754 2.07911 A20 2.09264 -0.00044 0.00000 0.01779 0.01833 2.11097 A21 1.95161 0.00708 0.00000 0.03777 0.03111 1.98272 A22 2.16170 0.00850 0.00000 -0.02842 -0.02943 2.13227 A23 2.05925 -0.00463 0.00000 0.00820 0.00712 2.06637 A24 2.05363 -0.00498 0.00000 0.00988 0.00879 2.06242 A25 1.52864 0.01134 0.00000 0.05770 0.06000 1.58864 A26 1.79863 -0.01472 0.00000 -0.05481 -0.05571 1.74292 A27 1.71937 0.00188 0.00000 -0.03499 -0.03668 1.68269 A28 2.08027 -0.00055 0.00000 0.00010 0.00074 2.08101 A29 2.10141 -0.00038 0.00000 0.01115 0.01143 2.11283 A30 2.03866 0.00142 0.00000 0.00115 -0.00058 2.03807 D1 1.67558 -0.02037 0.00000 -0.11957 -0.11905 1.55653 D2 -1.32230 -0.01067 0.00000 -0.03462 -0.03455 -1.35684 D3 -2.88924 -0.01155 0.00000 -0.12581 -0.12503 -3.01428 D4 0.39606 -0.00185 0.00000 -0.04086 -0.04053 0.35554 D5 -0.13284 -0.00981 0.00000 -0.08917 -0.08922 -0.22205 D6 -3.13072 -0.00011 0.00000 -0.00422 -0.00471 -3.13543 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08440 -0.00097 0.00000 -0.00958 -0.00869 -2.09309 D9 2.10115 0.00138 0.00000 0.01850 0.01792 2.11907 D10 -2.10115 -0.00138 0.00000 -0.01850 -0.01792 -2.11907 D11 2.09763 -0.00234 0.00000 -0.02808 -0.02661 2.07102 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08440 0.00097 0.00000 0.00958 0.00869 2.09309 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09763 0.00234 0.00000 0.02808 0.02661 -2.07102 D16 -1.66434 0.02032 0.00000 0.11684 0.11624 -1.54809 D17 2.76505 0.01692 0.00000 0.15687 0.15659 2.92164 D18 0.26116 0.00501 0.00000 0.03804 0.03748 0.29864 D19 1.33312 0.01056 0.00000 0.03175 0.03167 1.36479 D20 -0.52069 0.00717 0.00000 0.07178 0.07202 -0.44867 D21 -3.02457 -0.00474 0.00000 -0.04706 -0.04709 -3.07166 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08054 0.00066 0.00000 0.01808 0.01568 2.09622 D24 -2.09580 -0.00259 0.00000 -0.03095 -0.02884 -2.12464 D25 2.09580 0.00259 0.00000 0.03095 0.02884 2.12464 D26 -2.10685 0.00324 0.00000 0.04903 0.04452 -2.06233 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08054 -0.00066 0.00000 -0.01808 -0.01568 -2.09622 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10685 -0.00324 0.00000 -0.04903 -0.04452 2.06233 D31 1.66434 -0.02032 0.00000 -0.11684 -0.11624 1.54809 D32 -1.33312 -0.01056 0.00000 -0.03175 -0.03167 -1.36479 D33 -0.26116 -0.00501 0.00000 -0.03804 -0.03748 -0.29864 D34 3.02457 0.00474 0.00000 0.04706 0.04709 3.07166 D35 -2.76505 -0.01692 0.00000 -0.15687 -0.15659 -2.92164 D36 0.52069 -0.00717 0.00000 -0.07178 -0.07202 0.44867 D37 -1.67558 0.02037 0.00000 0.11957 0.11905 -1.55653 D38 0.13284 0.00981 0.00000 0.08917 0.08922 0.22205 D39 2.88924 0.01155 0.00000 0.12581 0.12503 3.01428 D40 1.32230 0.01067 0.00000 0.03462 0.03455 1.35684 D41 3.13072 0.00011 0.00000 0.00422 0.00471 3.13543 D42 -0.39606 0.00185 0.00000 0.04086 0.04053 -0.35554 Item Value Threshold Converged? Maximum Force 0.020681 0.000450 NO RMS Force 0.008971 0.000300 NO Maximum Displacement 0.221393 0.001800 NO RMS Displacement 0.074955 0.001200 NO Predicted change in Energy=-2.608197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004317 -2.325979 1.648604 2 6 0 -0.456515 -1.074804 1.851004 3 6 0 -0.801542 0.008405 1.079353 4 6 0 1.000421 -0.566844 -0.545280 5 6 0 1.350553 -1.651683 0.221767 6 6 0 0.767135 -2.891489 0.051479 7 1 0 -0.811790 -3.132403 2.331788 8 1 0 0.409466 -0.995481 2.487771 9 1 0 1.938116 -1.483479 1.109554 10 1 0 0.172667 -3.076097 -0.825137 11 1 0 1.133037 -3.753260 0.578350 12 1 0 -1.864941 -2.425622 1.011952 13 1 0 -0.524696 1.006408 1.371179 14 1 0 -1.700763 -0.034196 0.488368 15 1 0 0.469696 -0.727083 -1.468498 16 1 0 1.595694 0.329506 -0.540546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380758 0.000000 3 C 2.411331 1.373983 0.000000 4 C 3.453499 2.850063 2.493474 0.000000 5 C 2.834775 2.500539 2.850063 1.373983 0.000000 6 C 2.451255 2.834775 3.453499 2.411331 1.380758 7 H 1.074302 2.142682 3.381327 4.259545 3.364587 8 H 2.114996 1.077816 2.111390 3.119672 2.539886 9 H 3.107779 2.539886 3.119672 2.111390 1.077816 10 H 2.840311 3.400408 3.753708 2.657037 2.124236 11 H 2.784036 3.364587 4.259545 3.381327 2.142682 12 H 1.075141 2.124236 2.657037 3.753708 3.400408 13 H 3.378137 2.136896 1.076019 2.910999 3.450095 14 H 2.661476 2.118441 1.076883 2.940839 3.463794 15 H 3.800725 3.463794 2.940839 1.076883 2.118441 16 H 4.313239 3.450095 2.910999 1.076019 2.136896 6 7 8 9 10 6 C 0.000000 7 H 2.784036 0.000000 8 H 3.107779 2.466218 0.000000 9 H 2.114996 3.431441 2.115276 0.000000 10 H 1.075141 3.307341 3.919234 3.065334 0.000000 11 H 1.074302 2.691164 3.431441 2.466218 1.830474 12 H 2.840311 1.830474 3.065334 3.919234 2.819550 13 H 4.313239 4.258515 2.475277 3.511898 4.687960 14 H 3.800725 3.713133 3.061821 3.965820 3.806337 15 H 2.661476 4.676532 3.965820 3.061821 2.453571 16 H 3.378137 5.102068 3.511898 2.475277 3.701909 11 12 13 14 15 11 H 0.000000 12 H 3.307341 0.000000 13 H 5.102068 3.701909 0.000000 14 H 4.676532 2.453571 1.801485 0.000000 15 H 3.713133 3.806337 3.472402 3.003383 0.000000 16 H 4.258515 4.687960 2.934100 3.472402 1.801485 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 0.761909 0.957131 1.225628 2 6 0 -0.406563 0.221905 1.250270 3 6 0 -0.406563 -1.152073 1.246737 4 6 0 -0.406563 -1.152073 -1.246737 5 6 0 -0.406563 0.221905 -1.250270 6 6 0 0.761909 0.957131 -1.225628 7 1 0 0.747656 2.024620 1.345582 8 1 0 -1.334664 0.734945 1.057638 9 1 0 -1.334664 0.734945 -1.057638 10 1 0 1.698077 0.461542 -1.409775 11 1 0 0.747656 2.024620 -1.345582 12 1 0 1.698077 0.461542 1.409775 13 1 0 -1.302340 -1.706025 1.467050 14 1 0 0.498575 -1.676859 1.501691 15 1 0 0.498575 -1.676859 -1.501691 16 1 0 -1.302340 -1.706025 -1.467050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4863946 3.4095617 2.2586182 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 224.8243209200 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) = -231.567116216 A.U. after 12 cycles Convg = 0.8514D-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 0.016911717 0.005203310 -0.004367627 2 6 -0.029616772 -0.000561646 0.009572513 3 6 0.003288427 0.000614014 0.003236324 4 6 0.003106086 0.000672224 0.003400721 5 6 0.010145520 -0.013255158 -0.026276812 6 6 -0.003130773 0.011601572 0.013702502 7 1 0.002035885 0.000431758 -0.003117650 8 1 -0.008911372 0.002047701 0.005192504 9 1 0.005969299 -0.002702728 -0.008223774 10 1 -0.000432230 -0.000838169 0.001984485 11 1 -0.002882596 0.002001909 0.001316808 12 1 0.001608583 -0.001489668 0.000144507 13 1 0.008635832 -0.003116286 -0.004952585 14 1 0.004581615 -0.002661159 -0.004386177 15 1 -0.005221810 0.000468436 0.004452503 16 1 -0.006087411 0.001583888 0.008321758 ------------------------------------------------------------------- Cartesian Forces: Max 0.029616772 RMS 0.008186619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014121802 RMS 0.005732549 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 --- -0.23545 0.00608 0.01464 0.01761 0.01940 Eigenvalues --- 0.02321 0.03568 0.04502 0.05528 0.05686 Eigenvalues --- 0.05801 0.05991 0.06522 0.07265 0.07417 Eigenvalues --- 0.07723 0.07852 0.07872 0.07954 0.08420 Eigenvalues --- 0.08604 0.09693 0.12931 0.15538 0.15559 Eigenvalues --- 0.15745 0.17606 0.32099 0.34420 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34460 0.34598 0.38605 0.39301 0.40635 Eigenvalues --- 0.41621 0.520371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.58814 -0.53596 0.17407 0.17407 -0.17376 R10 D35 D17 D36 D20 1 -0.17376 -0.14464 0.14464 -0.14104 0.14104 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05328 0.17407 -0.00272 -0.23545 2 R2 -0.56913 -0.53596 0.00000 0.00608 3 R3 0.00388 -0.00453 -0.02825 0.01464 4 R4 0.00282 -0.00430 0.00000 0.01761 5 R5 -0.05398 -0.17376 0.00000 0.01940 6 R6 -0.00012 0.02045 0.01545 0.02321 7 R7 0.56943 0.58814 0.00000 0.03568 8 R8 -0.00419 -0.00572 0.00000 0.04502 9 R9 -0.00311 -0.00189 -0.01575 0.05528 10 R10 -0.05398 -0.17376 0.00601 0.05686 11 R11 -0.00311 -0.00189 0.00000 0.05801 12 R12 -0.00419 -0.00572 0.00000 0.05991 13 R13 0.05328 0.17407 0.00091 0.06522 14 R14 -0.00012 0.02045 0.00402 0.07265 15 R15 0.00282 -0.00430 0.00000 0.07417 16 R16 0.00388 -0.00453 0.00000 0.07723 17 A1 0.11011 0.10433 0.00000 0.07852 18 A2 -0.02746 -0.01905 0.00343 0.07872 19 A3 -0.01826 -0.02256 -0.00135 0.07954 20 A4 0.04431 0.00268 -0.00165 0.08420 21 A5 0.00900 0.02606 -0.00094 0.08604 22 A6 -0.01065 -0.00430 0.00000 0.09693 23 A7 -0.00026 -0.04705 0.00000 0.12931 24 A8 -0.00942 0.03071 0.00000 0.15538 25 A9 0.00948 0.01479 0.00685 0.15559 26 A10 -0.10820 -0.11028 0.00851 0.15745 27 A11 0.03846 0.03116 0.00000 0.17606 28 A12 0.02667 0.02927 0.00984 0.32099 29 A13 -0.04592 -0.02388 -0.00319 0.34420 30 A14 -0.01166 0.00401 0.00000 0.34436 31 A15 0.01826 0.00584 0.00000 0.34436 32 A16 -0.10820 -0.11028 -0.00084 0.34438 33 A17 -0.01166 0.00401 0.00000 0.34441 34 A18 -0.04592 -0.02388 0.00000 0.34441 35 A19 0.02667 0.02927 0.00003 0.34445 36 A20 0.03846 0.03116 -0.00292 0.34460 37 A21 0.01826 0.00584 0.00000 0.34598 38 A22 -0.00026 -0.04705 0.00000 0.38605 39 A23 0.00948 0.01479 0.00798 0.39301 40 A24 -0.00942 0.03071 0.00000 0.40635 41 A25 0.11011 0.10433 -0.00647 0.41621 42 A26 0.00900 0.02606 -0.03447 0.52037 43 A27 0.04431 0.00268 0.000001000.00000 44 A28 -0.01826 -0.02256 0.000001000.00000 45 A29 -0.02746 -0.01905 0.000001000.00000 46 A30 -0.01065 -0.00430 0.000001000.00000 47 D1 0.05857 0.06592 0.000001000.00000 48 D2 0.05840 0.07147 0.000001000.00000 49 D3 0.17491 0.13081 0.000001000.00000 50 D4 0.17473 0.13636 0.000001000.00000 51 D5 -0.01272 -0.02114 0.000001000.00000 52 D6 -0.01289 -0.01559 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00564 -0.00208 0.000001000.00000 55 D9 -0.00808 -0.00413 0.000001000.00000 56 D10 0.00808 0.00413 0.000001000.00000 57 D11 0.00244 0.00204 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00564 0.00208 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00244 -0.00204 0.000001000.00000 62 D16 0.06201 0.05308 0.000001000.00000 63 D17 0.17710 0.14464 0.000001000.00000 64 D18 -0.00993 -0.00153 0.000001000.00000 65 D19 0.05981 0.04948 0.000001000.00000 66 D20 0.17490 0.14104 0.000001000.00000 67 D21 -0.01212 -0.00513 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00460 -0.00022 0.000001000.00000 70 D24 -0.00676 -0.00164 0.000001000.00000 71 D25 0.00676 0.00164 0.000001000.00000 72 D26 0.00217 0.00141 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00460 0.00022 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00217 -0.00141 0.000001000.00000 77 D31 -0.06201 -0.05308 0.000001000.00000 78 D32 -0.05981 -0.04948 0.000001000.00000 79 D33 0.00993 0.00153 0.000001000.00000 80 D34 0.01212 0.00513 0.000001000.00000 81 D35 -0.17710 -0.14464 0.000001000.00000 82 D36 -0.17490 -0.14104 0.000001000.00000 83 D37 -0.05857 -0.06592 0.000001000.00000 84 D38 0.01272 0.02114 0.000001000.00000 85 D39 -0.17491 -0.13081 0.000001000.00000 86 D40 -0.05840 -0.07147 0.000001000.00000 87 D41 0.01289 0.01559 0.000001000.00000 88 D42 -0.17473 -0.13636 0.000001000.00000 RFO step: Lambda0=3.148239297D-05 Lambda=-2.95988844D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.06687402 RMS(Int)= 0.00229578 Iteration 2 RMS(Cart)= 0.00301361 RMS(Int)= 0.00081288 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00081287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081287 ClnCor: largest displacement from symmetrization is 1.83D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60925 -0.01081 0.00000 -0.00410 -0.00410 2.60516 R2 4.63220 0.00167 0.00000 -0.15289 -0.15276 4.47944 R3 2.03014 -0.00194 0.00000 -0.00295 -0.00295 2.02718 R4 2.03172 -0.00124 0.00000 -0.00130 -0.00130 2.03043 R5 2.59645 -0.00479 0.00000 -0.00241 -0.00242 2.59404 R6 2.03678 -0.00394 0.00000 -0.00095 -0.00095 2.03583 R7 4.71198 0.00036 0.00000 -0.16197 -0.16210 4.54988 R8 2.03338 -0.00201 0.00000 -0.00453 -0.00453 2.02885 R9 2.03501 -0.00131 0.00000 -0.00304 -0.00304 2.03198 R10 2.59645 -0.00479 0.00000 -0.00241 -0.00242 2.59404 R11 2.03501 -0.00131 0.00000 -0.00304 -0.00304 2.03198 R12 2.03338 -0.00201 0.00000 -0.00453 -0.00453 2.02885 R13 2.60925 -0.01081 0.00000 -0.00410 -0.00410 2.60516 R14 2.03678 -0.00394 0.00000 -0.00095 -0.00095 2.03583 R15 2.03172 -0.00124 0.00000 -0.00130 -0.00130 2.03043 R16 2.03014 -0.00194 0.00000 -0.00295 -0.00295 2.02718 A1 1.58864 0.00754 0.00000 0.05563 0.05571 1.64435 A2 2.11283 -0.00066 0.00000 0.00120 0.00093 2.11376 A3 2.08101 0.00029 0.00000 0.00286 0.00376 2.08477 A4 1.68269 0.00231 0.00000 -0.00638 -0.00665 1.67603 A5 1.74292 -0.01031 0.00000 -0.05464 -0.05487 1.68805 A6 2.03807 0.00043 0.00000 -0.00269 -0.00333 2.03474 A7 2.13227 0.00760 0.00000 -0.00403 -0.00450 2.12777 A8 2.06242 -0.00438 0.00000 -0.00187 -0.00233 2.06009 A9 2.06637 -0.00432 0.00000 -0.00497 -0.00541 2.06096 A10 1.57337 0.00776 0.00000 0.05762 0.05769 1.63106 A11 2.11097 -0.00080 0.00000 0.00255 0.00291 2.11388 A12 2.07911 -0.00012 0.00000 0.00582 0.00691 2.08603 A13 1.77700 -0.00131 0.00000 -0.04121 -0.04168 1.73532 A14 1.80982 -0.01297 0.00000 -0.08780 -0.08822 1.72159 A15 1.98272 0.00380 0.00000 0.02485 0.02129 2.00401 A16 1.57337 0.00776 0.00000 0.05762 0.05769 1.63106 A17 1.80982 -0.01297 0.00000 -0.08780 -0.08822 1.72159 A18 1.77700 -0.00131 0.00000 -0.04121 -0.04168 1.73532 A19 2.07911 -0.00012 0.00000 0.00582 0.00691 2.08603 A20 2.11097 -0.00080 0.00000 0.00255 0.00291 2.11388 A21 1.98272 0.00380 0.00000 0.02485 0.02129 2.00401 A22 2.13227 0.00760 0.00000 -0.00403 -0.00450 2.12777 A23 2.06637 -0.00432 0.00000 -0.00497 -0.00541 2.06096 A24 2.06242 -0.00438 0.00000 -0.00187 -0.00233 2.06009 A25 1.58864 0.00754 0.00000 0.05563 0.05571 1.64435 A26 1.74292 -0.01031 0.00000 -0.05464 -0.05487 1.68805 A27 1.68269 0.00231 0.00000 -0.00638 -0.00665 1.67603 A28 2.08101 0.00029 0.00000 0.00286 0.00376 2.08477 A29 2.11283 -0.00066 0.00000 0.00120 0.00093 2.11376 A30 2.03807 0.00043 0.00000 -0.00269 -0.00333 2.03474 D1 1.55653 -0.01412 0.00000 -0.10299 -0.10303 1.45350 D2 -1.35684 -0.00792 0.00000 -0.04714 -0.04713 -1.40397 D3 -3.01428 -0.00687 0.00000 -0.07636 -0.07633 -3.09061 D4 0.35554 -0.00067 0.00000 -0.02051 -0.02043 0.33510 D5 -0.22205 -0.00660 0.00000 -0.07235 -0.07248 -0.29453 D6 -3.13543 -0.00040 0.00000 -0.01650 -0.01658 3.13118 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09309 -0.00064 0.00000 -0.00806 -0.00716 -2.10025 D9 2.11907 0.00062 0.00000 0.00857 0.00884 2.12791 D10 -2.11907 -0.00062 0.00000 -0.00857 -0.00884 -2.12791 D11 2.07102 -0.00126 0.00000 -0.01664 -0.01600 2.05502 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09309 0.00064 0.00000 0.00806 0.00716 2.10025 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07102 0.00126 0.00000 0.01664 0.01600 -2.05502 D16 -1.54809 0.01392 0.00000 0.10191 0.10192 -1.44617 D17 2.92164 0.01079 0.00000 0.11435 0.11448 3.03611 D18 0.29864 0.00341 0.00000 0.03476 0.03461 0.33325 D19 1.36479 0.00770 0.00000 0.04633 0.04638 1.41117 D20 -0.44867 0.00456 0.00000 0.05877 0.05894 -0.38973 D21 -3.07166 -0.00281 0.00000 -0.02082 -0.02093 -3.09260 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09622 0.00020 0.00000 0.00970 0.00798 2.10420 D24 -2.12464 -0.00092 0.00000 -0.01144 -0.01046 -2.13509 D25 2.12464 0.00092 0.00000 0.01144 0.01046 2.13509 D26 -2.06233 0.00112 0.00000 0.02114 0.01843 -2.04389 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09622 -0.00020 0.00000 -0.00970 -0.00798 -2.10420 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06233 -0.00112 0.00000 -0.02114 -0.01843 2.04389 D31 1.54809 -0.01392 0.00000 -0.10191 -0.10192 1.44617 D32 -1.36479 -0.00770 0.00000 -0.04633 -0.04638 -1.41117 D33 -0.29864 -0.00341 0.00000 -0.03476 -0.03461 -0.33325 D34 3.07166 0.00281 0.00000 0.02082 0.02093 3.09260 D35 -2.92164 -0.01079 0.00000 -0.11435 -0.11448 -3.03611 D36 0.44867 -0.00456 0.00000 -0.05877 -0.05894 0.38973 D37 -1.55653 0.01412 0.00000 0.10299 0.10303 -1.45350 D38 0.22205 0.00660 0.00000 0.07235 0.07248 0.29453 D39 3.01428 0.00687 0.00000 0.07636 0.07633 3.09061 D40 1.35684 0.00792 0.00000 0.04714 0.04713 1.40397 D41 3.13543 0.00040 0.00000 0.01650 0.01658 -3.13118 D42 -0.35554 0.00067 0.00000 0.02051 0.02043 -0.33510 Item Value Threshold Converged? Maximum Force 0.014122 0.000450 NO RMS Force 0.005733 0.000300 NO Maximum Displacement 0.200304 0.001800 NO RMS Displacement 0.067001 0.001200 NO Predicted change in Energy=-1.550863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972088 -2.332688 1.624692 2 6 0 -0.482873 -1.068384 1.875127 3 6 0 -0.767726 -0.004608 1.055642 4 6 0 0.972247 -0.560068 -0.513102 5 6 0 1.376585 -1.661988 0.198657 6 6 0 0.740946 -2.879548 0.080237 7 1 0 -0.779789 -3.144931 2.298526 8 1 0 0.337787 -0.970716 2.566203 9 1 0 2.023425 -1.508831 1.046448 10 1 0 0.098206 -3.060230 -0.761603 11 1 0 1.096112 -3.743784 0.607231 12 1 0 -1.796504 -2.455372 0.946651 13 1 0 -0.461090 0.991619 1.312882 14 1 0 -1.609747 -0.059802 0.389180 15 1 0 0.363700 -0.689795 -1.390062 16 1 0 1.533032 0.355025 -0.485001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378591 0.000000 3 C 2.405314 1.372704 0.000000 4 C 3.390101 2.842428 2.407695 0.000000 5 C 2.828370 2.573034 2.842428 1.372704 0.000000 6 C 2.370418 2.828370 3.390101 2.405314 1.378591 7 H 1.072739 2.139970 3.377356 4.201952 3.355372 8 H 2.111204 1.077316 2.106495 3.170693 2.676235 9 H 3.160096 2.676235 3.170693 2.106495 1.077316 10 H 2.714637 3.355212 3.659103 2.660170 2.124013 11 H 2.702567 3.355372 4.201952 3.377356 2.139970 12 H 1.074455 2.124013 2.660170 3.659103 3.355212 13 H 3.377775 2.135464 1.073623 2.792204 3.414700 14 H 2.664415 2.120170 1.075275 2.780480 3.394330 15 H 3.684042 3.394330 2.780480 1.075275 2.120170 16 H 4.236772 3.414700 2.792204 1.073623 2.135464 6 7 8 9 10 6 C 0.000000 7 H 2.702567 0.000000 8 H 3.160096 2.459235 0.000000 9 H 2.111204 3.478870 2.332509 0.000000 10 H 1.074455 3.184720 3.936720 3.063063 0.000000 11 H 1.072739 2.595787 3.478870 2.459235 1.826682 12 H 2.714637 1.826682 3.063063 3.936720 2.621815 13 H 4.236772 4.264283 2.461662 3.534975 4.586259 14 H 3.684042 3.721888 3.059752 3.966311 3.639226 15 H 2.664415 4.576127 3.966311 3.059752 2.466659 16 H 3.377775 5.034567 3.534975 2.461662 3.714728 11 12 13 14 15 11 H 0.000000 12 H 3.184720 0.000000 13 H 5.034567 3.714728 0.000000 14 H 4.576127 2.466659 1.810559 0.000000 15 H 3.721888 3.639226 3.288363 2.730765 0.000000 16 H 4.264283 4.586259 2.759376 3.288363 1.810559 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 0.756321 0.957329 1.185209 2 6 0 -0.404834 0.221145 1.286517 3 6 0 -0.404834 -1.149068 1.203848 4 6 0 -0.404834 -1.149068 -1.203848 5 6 0 -0.404834 0.221145 -1.286517 6 6 0 0.756321 0.957329 -1.185209 7 1 0 0.747856 2.024100 1.297894 8 1 0 -1.343216 0.736495 1.166255 9 1 0 -1.343216 0.736495 -1.166255 10 1 0 1.704634 0.468087 -1.310907 11 1 0 0.747856 2.024100 -1.297894 12 1 0 1.704634 0.468087 1.310907 13 1 0 -1.299757 -1.715512 1.379688 14 1 0 0.510560 -1.689603 1.365383 15 1 0 0.510560 -1.689603 -1.365383 16 1 0 -1.299757 -1.715512 -1.379688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4931535 3.5090807 2.3046708 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 226.0772335685 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) = -231.582710223 A.U. after 12 cycles Convg = 0.2816D-08 -V/T = 2.0020 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 0.015787852 0.000912595 -0.005861637 2 6 -0.021254077 0.000507300 0.004636647 3 6 0.006654056 -0.000173684 -0.000890865 4 6 -0.001193016 0.002331375 0.006183984 5 6 0.005481549 -0.008027645 -0.019467952 6 6 -0.005918400 0.007841988 0.013708524 7 1 0.000384188 0.000387933 -0.000710693 8 1 -0.006748902 0.001463611 0.004186960 9 1 0.004731351 -0.002201287 -0.006163532 10 1 0.000210590 -0.000885064 0.000819365 11 1 -0.000557019 0.000688399 0.000137890 12 1 0.000467119 -0.000966957 0.000588080 13 1 0.004812732 -0.001626492 -0.002122757 14 1 0.002510022 -0.001338464 -0.002181584 15 1 -0.002612457 0.000296810 0.002436796 16 1 -0.002755588 0.000789580 0.004700772 ------------------------------------------------------------------- Cartesian Forces: Max 0.021254077 RMS 0.006170249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010362913 RMS 0.003928854 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 --- -0.23491 0.00599 0.01409 0.01696 0.01960 Eigenvalues --- 0.02314 0.03703 0.04735 0.05511 0.05801 Eigenvalues --- 0.05826 0.06116 0.06677 0.07123 0.07449 Eigenvalues --- 0.07688 0.07864 0.07877 0.07986 0.08670 Eigenvalues --- 0.08850 0.09269 0.13574 0.15328 0.15376 Eigenvalues --- 0.15728 0.17965 0.31953 0.34422 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34462 0.34598 0.38565 0.39204 0.40602 Eigenvalues --- 0.41611 0.517221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.59160 -0.53874 0.17377 0.17377 -0.17350 R10 D35 D17 D36 D20 1 -0.17350 -0.14249 0.14249 -0.14035 0.14035 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05362 0.17377 -0.00132 -0.23491 2 R2 -0.57015 -0.53874 0.00000 0.00599 3 R3 0.00406 -0.00454 -0.02334 0.01409 4 R4 0.00298 -0.00431 0.00000 0.01696 5 R5 -0.05358 -0.17350 0.00000 0.01960 6 R6 0.00001 0.02048 0.01023 0.02314 7 R7 0.57022 0.59160 0.00000 0.03703 8 R8 -0.00403 -0.00570 0.00000 0.04735 9 R9 -0.00296 -0.00188 -0.00400 0.05511 10 R10 -0.05358 -0.17350 0.00000 0.05801 11 R11 -0.00296 -0.00188 0.01057 0.05826 12 R12 -0.00403 -0.00570 0.00000 0.06116 13 R13 0.05362 0.17377 0.00136 0.06677 14 R14 0.00001 0.02048 -0.00263 0.07123 15 R15 0.00298 -0.00431 0.00000 0.07449 16 R16 0.00406 -0.00454 0.00000 0.07688 17 A1 0.10857 0.10376 -0.00065 0.07864 18 A2 -0.03025 -0.02076 0.00000 0.07877 19 A3 -0.01673 -0.02105 -0.00010 0.07986 20 A4 0.04585 0.00371 -0.00067 0.08670 21 A5 0.00966 0.02547 -0.00021 0.08850 22 A6 -0.00887 -0.00348 0.00000 0.09269 23 A7 0.00000 -0.04561 0.00000 0.13574 24 A8 -0.00913 0.02970 0.00000 0.15328 25 A9 0.00914 0.01409 0.00245 0.15376 26 A10 -0.10849 -0.10519 -0.00691 0.15728 27 A11 0.03650 0.02824 0.00000 0.17965 28 A12 0.02086 0.02405 0.00714 0.31953 29 A13 -0.04598 -0.02665 -0.00104 0.34422 30 A14 -0.00992 0.00412 0.00000 0.34436 31 A15 0.01305 0.00295 0.00000 0.34436 32 A16 -0.10849 -0.10519 -0.00033 0.34438 33 A17 -0.00992 0.00412 0.00000 0.34441 34 A18 -0.04598 -0.02665 0.00000 0.34441 35 A19 0.02086 0.02405 -0.00020 0.34445 36 A20 0.03650 0.02824 -0.00119 0.34462 37 A21 0.01305 0.00295 0.00000 0.34598 38 A22 0.00000 -0.04561 0.00000 0.38565 39 A23 0.00914 0.01409 0.00644 0.39204 40 A24 -0.00913 0.02970 0.00000 0.40602 41 A25 0.10857 0.10376 -0.00259 0.41611 42 A26 0.00966 0.02547 -0.02035 0.51722 43 A27 0.04585 0.00371 0.000001000.00000 44 A28 -0.01673 -0.02105 0.000001000.00000 45 A29 -0.03025 -0.02076 0.000001000.00000 46 A30 -0.00887 -0.00348 0.000001000.00000 47 D1 0.05979 0.06566 0.000001000.00000 48 D2 0.05833 0.07022 0.000001000.00000 49 D3 0.17641 0.13118 0.000001000.00000 50 D4 0.17495 0.13574 0.000001000.00000 51 D5 -0.01220 -0.02111 0.000001000.00000 52 D6 -0.01366 -0.01654 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00395 -0.00112 0.000001000.00000 55 D9 -0.00527 -0.00287 0.000001000.00000 56 D10 0.00527 0.00287 0.000001000.00000 57 D11 0.00133 0.00175 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00395 0.00112 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00133 -0.00175 0.000001000.00000 62 D16 0.05988 0.04993 0.000001000.00000 63 D17 0.17577 0.14249 0.000001000.00000 64 D18 -0.01206 -0.00314 0.000001000.00000 65 D19 0.05849 0.04779 0.000001000.00000 66 D20 0.17438 0.14035 0.000001000.00000 67 D21 -0.01345 -0.00529 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00324 0.00297 0.000001000.00000 70 D24 -0.00398 0.00033 0.000001000.00000 71 D25 0.00398 -0.00033 0.000001000.00000 72 D26 0.00074 0.00264 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00324 -0.00297 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00074 -0.00264 0.000001000.00000 77 D31 -0.05988 -0.04993 0.000001000.00000 78 D32 -0.05849 -0.04779 0.000001000.00000 79 D33 0.01206 0.00314 0.000001000.00000 80 D34 0.01345 0.00529 0.000001000.00000 81 D35 -0.17577 -0.14249 0.000001000.00000 82 D36 -0.17438 -0.14035 0.000001000.00000 83 D37 -0.05979 -0.06566 0.000001000.00000 84 D38 0.01220 0.02111 0.000001000.00000 85 D39 -0.17641 -0.13118 0.000001000.00000 86 D40 -0.05833 -0.07022 0.000001000.00000 87 D41 0.01366 0.01654 0.000001000.00000 88 D42 -0.17495 -0.13574 0.000001000.00000 RFO step: Lambda0=7.435070609D-06 Lambda=-2.09789479D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.06277826 RMS(Int)= 0.00196982 Iteration 2 RMS(Cart)= 0.00280316 RMS(Int)= 0.00049397 Iteration 3 RMS(Cart)= 0.00000621 RMS(Int)= 0.00049396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049396 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60516 -0.00524 0.00000 0.00026 0.00026 2.60542 R2 4.47944 -0.00156 0.00000 -0.16847 -0.16844 4.31100 R3 2.02718 -0.00067 0.00000 -0.00067 -0.00067 2.02652 R4 2.03043 -0.00062 0.00000 -0.00069 -0.00069 2.02974 R5 2.59404 -0.00235 0.00000 -0.00016 -0.00017 2.59387 R6 2.03583 -0.00232 0.00000 0.00027 0.00027 2.03610 R7 4.54988 -0.00205 0.00000 -0.17480 -0.17484 4.37505 R8 2.02885 -0.00064 0.00000 -0.00160 -0.00160 2.02725 R9 2.03198 -0.00054 0.00000 -0.00153 -0.00153 2.03044 R10 2.59404 -0.00235 0.00000 -0.00016 -0.00017 2.59387 R11 2.03198 -0.00054 0.00000 -0.00153 -0.00153 2.03044 R12 2.02885 -0.00064 0.00000 -0.00160 -0.00160 2.02725 R13 2.60516 -0.00524 0.00000 0.00026 0.00026 2.60542 R14 2.03583 -0.00232 0.00000 0.00027 0.00027 2.03610 R15 2.03043 -0.00062 0.00000 -0.00069 -0.00069 2.02974 R16 2.02718 -0.00067 0.00000 -0.00067 -0.00067 2.02652 A1 1.64435 0.00528 0.00000 0.05441 0.05405 1.69839 A2 2.11376 -0.00077 0.00000 -0.00246 -0.00340 2.11036 A3 2.08477 0.00030 0.00000 0.00078 0.00153 2.08630 A4 1.67603 0.00285 0.00000 0.01367 0.01367 1.68971 A5 1.68805 -0.00720 0.00000 -0.04951 -0.04948 1.63858 A6 2.03474 0.00008 0.00000 -0.00526 -0.00530 2.02945 A7 2.12777 0.00482 0.00000 -0.00343 -0.00380 2.12396 A8 2.06009 -0.00305 0.00000 -0.00393 -0.00415 2.05593 A9 2.06096 -0.00266 0.00000 -0.00304 -0.00329 2.05768 A10 1.63106 0.00530 0.00000 0.05583 0.05547 1.68653 A11 2.11388 -0.00074 0.00000 -0.00165 -0.00166 2.11222 A12 2.08603 0.00012 0.00000 0.00325 0.00438 2.09040 A13 1.73532 0.00035 0.00000 -0.01669 -0.01676 1.71856 A14 1.72159 -0.00892 0.00000 -0.07629 -0.07631 1.64529 A15 2.00401 0.00182 0.00000 0.01243 0.01086 2.01487 A16 1.63106 0.00530 0.00000 0.05583 0.05547 1.68653 A17 1.72159 -0.00892 0.00000 -0.07629 -0.07631 1.64529 A18 1.73532 0.00035 0.00000 -0.01669 -0.01676 1.71856 A19 2.08603 0.00012 0.00000 0.00325 0.00438 2.09040 A20 2.11388 -0.00074 0.00000 -0.00165 -0.00166 2.11222 A21 2.00401 0.00182 0.00000 0.01243 0.01086 2.01487 A22 2.12777 0.00482 0.00000 -0.00343 -0.00380 2.12396 A23 2.06096 -0.00266 0.00000 -0.00304 -0.00329 2.05768 A24 2.06009 -0.00305 0.00000 -0.00393 -0.00415 2.05593 A25 1.64435 0.00528 0.00000 0.05441 0.05405 1.69839 A26 1.68805 -0.00720 0.00000 -0.04951 -0.04948 1.63858 A27 1.67603 0.00285 0.00000 0.01367 0.01367 1.68971 A28 2.08477 0.00030 0.00000 0.00078 0.00153 2.08630 A29 2.11376 -0.00077 0.00000 -0.00246 -0.00340 2.11036 A30 2.03474 0.00008 0.00000 -0.00526 -0.00530 2.02945 D1 1.45350 -0.01036 0.00000 -0.10037 -0.10047 1.35304 D2 -1.40397 -0.00628 0.00000 -0.05784 -0.05788 -1.46185 D3 -3.09061 -0.00383 0.00000 -0.05067 -0.05079 -3.14140 D4 0.33510 0.00025 0.00000 -0.00814 -0.00820 0.32690 D5 -0.29453 -0.00515 0.00000 -0.07491 -0.07499 -0.36952 D6 3.13118 -0.00106 0.00000 -0.03239 -0.03240 3.09878 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10025 -0.00014 0.00000 -0.00293 -0.00209 -2.10234 D9 2.12791 0.00055 0.00000 0.00885 0.00974 2.13765 D10 -2.12791 -0.00055 0.00000 -0.00885 -0.00974 -2.13765 D11 2.05502 -0.00069 0.00000 -0.01178 -0.01183 2.04320 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10025 0.00014 0.00000 0.00293 0.00209 2.10234 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05502 0.00069 0.00000 0.01178 0.01183 -2.04320 D16 -1.44617 0.01030 0.00000 0.09953 0.09960 -1.34658 D17 3.03611 0.00667 0.00000 0.08426 0.08437 3.12049 D18 0.33325 0.00308 0.00000 0.04439 0.04439 0.37763 D19 1.41117 0.00616 0.00000 0.05684 0.05683 1.46800 D20 -0.38973 0.00253 0.00000 0.04157 0.04161 -0.34812 D21 -3.09260 -0.00106 0.00000 0.00170 0.00162 -3.09097 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10420 -0.00018 0.00000 0.00298 0.00172 2.10592 D24 -2.13509 -0.00054 0.00000 -0.00845 -0.00834 -2.14343 D25 2.13509 0.00054 0.00000 0.00845 0.00834 2.14343 D26 -2.04389 0.00036 0.00000 0.01143 0.01006 -2.03384 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10420 0.00018 0.00000 -0.00298 -0.00172 -2.10592 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04389 -0.00036 0.00000 -0.01143 -0.01006 2.03384 D31 1.44617 -0.01030 0.00000 -0.09953 -0.09960 1.34658 D32 -1.41117 -0.00616 0.00000 -0.05684 -0.05683 -1.46800 D33 -0.33325 -0.00308 0.00000 -0.04439 -0.04439 -0.37763 D34 3.09260 0.00106 0.00000 -0.00170 -0.00162 3.09097 D35 -3.03611 -0.00667 0.00000 -0.08426 -0.08437 -3.12049 D36 0.38973 -0.00253 0.00000 -0.04157 -0.04161 0.34812 D37 -1.45350 0.01036 0.00000 0.10037 0.10047 -1.35304 D38 0.29453 0.00515 0.00000 0.07491 0.07499 0.36952 D39 3.09061 0.00383 0.00000 0.05067 0.05079 3.14140 D40 1.40397 0.00628 0.00000 0.05784 0.05788 1.46185 D41 -3.13118 0.00106 0.00000 0.03239 0.03240 -3.09878 D42 -0.33510 -0.00025 0.00000 0.00814 0.00820 -0.32690 Item Value Threshold Converged? Maximum Force 0.010363 0.000450 NO RMS Force 0.003929 0.000300 NO Maximum Displacement 0.178354 0.001800 NO RMS Displacement 0.062743 0.001200 NO Predicted change in Energy=-1.066790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936726 -2.341380 1.598591 2 6 0 -0.509922 -1.062844 1.888550 3 6 0 -0.731681 -0.016150 1.028707 4 6 0 0.941430 -0.550266 -0.479754 5 6 0 1.392276 -1.670092 0.173545 6 6 0 0.711893 -2.867677 0.112211 7 1 0 -0.756880 -3.149992 2.279631 8 1 0 0.256056 -0.946536 2.637323 9 1 0 2.102100 -1.535858 0.972946 10 1 0 0.027048 -3.046811 -0.695609 11 1 0 1.075611 -3.734987 0.627474 12 1 0 -1.726715 -2.486949 0.885568 13 1 0 -0.411809 0.978042 1.273886 14 1 0 -1.519365 -0.081320 0.300848 15 1 0 0.269319 -0.652331 -1.311812 16 1 0 1.489589 0.371050 -0.440397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378728 0.000000 3 C 2.402812 1.372616 0.000000 4 C 3.324918 2.824539 2.315175 0.000000 5 C 2.811696 2.632176 2.824539 1.372616 0.000000 6 C 2.281285 2.811696 3.324918 2.402812 1.378728 7 H 1.072386 2.137784 3.374375 4.154159 3.353293 8 H 2.108858 1.077456 2.104491 3.216043 2.807977 9 H 3.205427 2.807977 3.216043 2.104491 1.077456 10 H 2.586474 3.301869 3.568451 2.667476 2.124766 11 H 2.633383 3.353293 4.154159 3.374375 2.137784 12 H 1.074093 2.124766 2.667476 3.568451 3.301869 13 H 3.376320 2.133695 1.072777 2.691139 3.387933 14 H 2.670482 2.122065 1.074463 2.623882 3.319346 15 H 3.574616 3.319346 2.623882 1.074463 2.122065 16 H 4.171541 3.387933 2.691139 1.072777 2.133695 6 7 8 9 10 6 C 0.000000 7 H 2.633383 0.000000 8 H 3.205427 2.451367 0.000000 9 H 2.108858 3.533642 2.554473 0.000000 10 H 1.074093 3.078513 3.946142 3.061519 0.000000 11 H 1.072386 2.535718 3.533642 2.451367 1.823079 12 H 2.586474 1.823079 3.061519 3.946142 2.426779 13 H 4.171541 4.262777 2.451327 3.567912 4.502327 14 H 3.574616 3.730108 3.059384 3.960101 3.489765 15 H 2.670482 4.493313 3.960101 3.059384 2.484339 16 H 3.376320 4.984266 3.567912 2.451327 3.726383 11 12 13 14 15 11 H 0.000000 12 H 3.078513 0.000000 13 H 4.984266 3.726383 0.000000 14 H 4.493313 2.484339 1.815415 0.000000 15 H 3.730108 3.489765 3.131754 2.475099 0.000000 16 H 4.262777 4.502327 2.631067 3.131754 1.815415 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 0.196009 1.202224 1.140642 2 6 0 -0.453006 -0.001474 1.316088 3 6 0 0.196009 -1.200528 1.157587 4 6 0 0.196009 -1.200528 -1.157587 5 6 0 -0.453006 -0.001474 -1.316088 6 6 0 0.196009 1.202224 -1.140642 7 1 0 -0.323289 2.131825 1.267859 8 1 0 -1.529761 -0.002077 1.277237 9 1 0 -1.529761 -0.002077 -1.277237 10 1 0 1.266901 1.241910 -1.213389 11 1 0 -0.323289 2.131825 -1.267859 12 1 0 1.266901 1.241910 1.213389 13 1 0 -0.314605 -2.130676 1.315534 14 1 0 1.266678 -1.242311 1.237550 15 1 0 1.266678 -1.242311 -1.237550 16 1 0 -0.314605 -2.130676 -1.315534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5055259 3.6257402 2.3523873 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 227.4824850172 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) = -231.593190147 A.U. after 13 cycles Convg = 0.7965D-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 0.013960264 -0.001700420 -0.006226896 2 6 -0.015120456 0.001668204 0.002282164 3 6 0.007500670 -0.000782656 -0.001745393 4 6 -0.002238480 0.002326421 0.007035337 5 6 0.003378389 -0.004237273 -0.014396228 6 6 -0.007052322 0.005007531 0.012717862 7 1 -0.000803804 0.000396411 0.000464517 8 1 -0.005528183 0.001183457 0.002956800 9 1 0.003425139 -0.001674755 -0.005115434 10 1 0.001205971 -0.000989568 -0.000398442 11 1 0.000605401 -0.000053457 -0.000806009 12 1 -0.000758861 -0.000362325 0.001373032 13 1 0.001889229 -0.000613531 -0.000460109 14 1 0.000542292 -0.000325822 -0.000159826 15 1 -0.000283290 -0.000062267 0.000584512 16 1 -0.000721957 0.000220051 0.001894112 ------------------------------------------------------------------- Cartesian Forces: Max 0.015120456 RMS 0.004924393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007309077 RMS 0.002628632 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 --- -0.23456 0.00594 0.01516 0.01612 0.01975 Eigenvalues --- 0.02307 0.03825 0.04973 0.05381 0.05813 Eigenvalues --- 0.06156 0.06176 0.06615 0.06869 0.07137 Eigenvalues --- 0.07895 0.07955 0.08000 0.08117 0.08890 Eigenvalues --- 0.08952 0.09091 0.14293 0.15152 0.15194 Eigenvalues --- 0.15843 0.18360 0.31807 0.34423 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34462 0.34598 0.38510 0.39125 0.40581 Eigenvalues --- 0.41583 0.515521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.58876 -0.54762 0.17342 0.17342 -0.17300 R10 D17 D35 D36 D20 1 -0.17300 0.14292 -0.14292 -0.14055 0.14055 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05375 0.17342 0.00107 -0.23456 2 R2 -0.57041 -0.54762 0.00000 0.00594 3 R3 0.00420 -0.00456 -0.01669 0.01516 4 R4 0.00311 -0.00433 0.00000 0.01612 5 R5 -0.05315 -0.17300 0.00000 0.01975 6 R6 0.00010 0.02057 0.00644 0.02307 7 R7 0.57264 0.58876 0.00000 0.03825 8 R8 -0.00390 -0.00574 0.00000 0.04973 9 R9 -0.00284 -0.00192 -0.00128 0.05381 10 R10 -0.05315 -0.17300 0.00000 0.05813 11 R11 -0.00284 -0.00192 -0.00609 0.06156 12 R12 -0.00390 -0.00574 0.00000 0.06176 13 R13 0.05375 0.17342 0.00056 0.06615 14 R14 0.00010 0.02057 -0.00166 0.06869 15 R15 0.00311 -0.00433 0.00000 0.07137 16 R16 0.00420 -0.00456 0.00000 0.07895 17 A1 0.10721 0.10501 -0.00016 0.07955 18 A2 -0.03526 -0.02428 0.00000 0.08000 19 A3 -0.01643 -0.02049 0.00072 0.08117 20 A4 0.04763 0.00529 0.00000 0.08890 21 A5 0.01049 0.02340 0.00035 0.08952 22 A6 -0.00832 -0.00391 -0.00007 0.09091 23 A7 0.00021 -0.04410 0.00000 0.14293 24 A8 -0.00854 0.02881 0.00000 0.15152 25 A9 0.00864 0.01294 0.00103 0.15194 26 A10 -0.10925 -0.09888 -0.00541 0.15843 27 A11 0.03735 0.02764 0.00000 0.18360 28 A12 0.01677 0.02089 0.00500 0.31807 29 A13 -0.04633 -0.03049 -0.00029 0.34423 30 A14 -0.00784 0.00181 0.00000 0.34436 31 A15 0.00965 0.00158 0.00000 0.34436 32 A16 -0.10925 -0.09888 -0.00014 0.34438 33 A17 -0.00784 0.00181 0.00000 0.34441 34 A18 -0.04633 -0.03049 0.00000 0.34441 35 A19 0.01677 0.02089 -0.00022 0.34445 36 A20 0.03735 0.02764 -0.00034 0.34462 37 A21 0.00965 0.00158 0.00000 0.34598 38 A22 0.00021 -0.04410 0.00000 0.38510 39 A23 0.00864 0.01294 0.00540 0.39125 40 A24 -0.00854 0.02881 0.00000 0.40581 41 A25 0.10721 0.10501 0.00015 0.41583 42 A26 0.01049 0.02340 -0.01264 0.51552 43 A27 0.04763 0.00529 0.000001000.00000 44 A28 -0.01643 -0.02049 0.000001000.00000 45 A29 -0.03526 -0.02428 0.000001000.00000 46 A30 -0.00832 -0.00391 0.000001000.00000 47 D1 0.06080 0.06163 0.000001000.00000 48 D2 0.05813 0.06681 0.000001000.00000 49 D3 0.17721 0.12893 0.000001000.00000 50 D4 0.17455 0.13412 0.000001000.00000 51 D5 -0.01146 -0.02356 0.000001000.00000 52 D6 -0.01413 -0.01837 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00176 0.00029 0.000001000.00000 55 D9 -0.00161 -0.00042 0.000001000.00000 56 D10 0.00161 0.00042 0.000001000.00000 57 D11 -0.00015 0.00070 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00176 -0.00029 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00015 -0.00070 0.000001000.00000 62 D16 0.05701 0.04969 0.000001000.00000 63 D17 0.17332 0.14292 0.000001000.00000 64 D18 -0.01391 -0.00290 0.000001000.00000 65 D19 0.05661 0.04732 0.000001000.00000 66 D20 0.17291 0.14055 0.000001000.00000 67 D21 -0.01432 -0.00526 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00133 0.00621 0.000001000.00000 70 D24 -0.00037 0.00338 0.000001000.00000 71 D25 0.00037 -0.00338 0.000001000.00000 72 D26 -0.00097 0.00283 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00133 -0.00621 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00097 -0.00283 0.000001000.00000 77 D31 -0.05701 -0.04969 0.000001000.00000 78 D32 -0.05661 -0.04732 0.000001000.00000 79 D33 0.01391 0.00290 0.000001000.00000 80 D34 0.01432 0.00526 0.000001000.00000 81 D35 -0.17332 -0.14292 0.000001000.00000 82 D36 -0.17291 -0.14055 0.000001000.00000 83 D37 -0.06080 -0.06163 0.000001000.00000 84 D38 0.01146 0.02356 0.000001000.00000 85 D39 -0.17721 -0.12893 0.000001000.00000 86 D40 -0.05813 -0.06681 0.000001000.00000 87 D41 0.01413 0.01837 0.000001000.00000 88 D42 -0.17455 -0.13412 0.000001000.00000 RFO step: Lambda0=4.887937893D-06 Lambda=-1.24510628D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.05871921 RMS(Int)= 0.00201326 Iteration 2 RMS(Cart)= 0.00291085 RMS(Int)= 0.00047482 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00047480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047480 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60542 -0.00161 0.00000 0.00303 0.00303 2.60845 R2 4.31100 -0.00187 0.00000 -0.17120 -0.17119 4.13981 R3 2.02652 -0.00014 0.00000 0.00048 0.00048 2.02699 R4 2.02974 -0.00030 0.00000 -0.00033 -0.00033 2.02941 R5 2.59387 -0.00149 0.00000 0.00358 0.00358 2.59745 R6 2.03610 -0.00175 0.00000 0.00011 0.00011 2.03621 R7 4.37505 -0.00046 0.00000 -0.18674 -0.18675 4.18830 R8 2.02725 -0.00011 0.00000 -0.00025 -0.00025 2.02700 R9 2.03044 -0.00027 0.00000 -0.00114 -0.00114 2.02930 R10 2.59387 -0.00149 0.00000 0.00358 0.00358 2.59745 R11 2.03044 -0.00027 0.00000 -0.00114 -0.00114 2.02930 R12 2.02725 -0.00011 0.00000 -0.00025 -0.00025 2.02700 R13 2.60542 -0.00161 0.00000 0.00303 0.00303 2.60845 R14 2.03610 -0.00175 0.00000 0.00011 0.00011 2.03621 R15 2.02974 -0.00030 0.00000 -0.00033 -0.00033 2.02941 R16 2.02652 -0.00014 0.00000 0.00048 0.00048 2.02699 A1 1.69839 0.00364 0.00000 0.05549 0.05493 1.75332 A2 2.11036 -0.00079 0.00000 -0.00521 -0.00694 2.10342 A3 2.08630 0.00000 0.00000 -0.00359 -0.00329 2.08301 A4 1.68971 0.00280 0.00000 0.02806 0.02808 1.71778 A5 1.63858 -0.00422 0.00000 -0.03568 -0.03542 1.60316 A6 2.02945 -0.00007 0.00000 -0.00925 -0.00922 2.02023 A7 2.12396 0.00275 0.00000 -0.00798 -0.00838 2.11558 A8 2.05593 -0.00179 0.00000 -0.00230 -0.00245 2.05348 A9 2.05768 -0.00161 0.00000 -0.00066 -0.00085 2.05683 A10 1.68653 0.00336 0.00000 0.05866 0.05809 1.74462 A11 2.11222 -0.00061 0.00000 -0.00352 -0.00420 2.10802 A12 2.09040 -0.00006 0.00000 -0.00235 -0.00133 2.08908 A13 1.71856 0.00143 0.00000 0.00486 0.00484 1.72340 A14 1.64529 -0.00522 0.00000 -0.05929 -0.05904 1.58625 A15 2.01487 0.00075 0.00000 0.00286 0.00255 2.01742 A16 1.68653 0.00336 0.00000 0.05866 0.05809 1.74462 A17 1.64529 -0.00522 0.00000 -0.05929 -0.05904 1.58625 A18 1.71856 0.00143 0.00000 0.00486 0.00484 1.72340 A19 2.09040 -0.00006 0.00000 -0.00235 -0.00133 2.08908 A20 2.11222 -0.00061 0.00000 -0.00352 -0.00420 2.10802 A21 2.01487 0.00075 0.00000 0.00286 0.00255 2.01742 A22 2.12396 0.00275 0.00000 -0.00798 -0.00838 2.11558 A23 2.05768 -0.00161 0.00000 -0.00066 -0.00085 2.05683 A24 2.05593 -0.00179 0.00000 -0.00230 -0.00245 2.05348 A25 1.69839 0.00364 0.00000 0.05549 0.05493 1.75332 A26 1.63858 -0.00422 0.00000 -0.03568 -0.03542 1.60316 A27 1.68971 0.00280 0.00000 0.02806 0.02808 1.71778 A28 2.08630 0.00000 0.00000 -0.00359 -0.00329 2.08301 A29 2.11036 -0.00079 0.00000 -0.00521 -0.00694 2.10342 A30 2.02945 -0.00007 0.00000 -0.00925 -0.00922 2.02023 D1 1.35304 -0.00719 0.00000 -0.10523 -0.10531 1.24772 D2 -1.46185 -0.00458 0.00000 -0.06715 -0.06717 -1.52902 D3 -3.14140 -0.00172 0.00000 -0.03746 -0.03773 3.10406 D4 0.32690 0.00088 0.00000 0.00062 0.00042 0.32731 D5 -0.36952 -0.00441 0.00000 -0.09562 -0.09556 -0.46508 D6 3.09878 -0.00180 0.00000 -0.05754 -0.05742 3.04136 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10234 0.00023 0.00000 0.00184 0.00260 -2.09974 D9 2.13765 0.00063 0.00000 0.01341 0.01470 2.15235 D10 -2.13765 -0.00063 0.00000 -0.01341 -0.01470 -2.15235 D11 2.04320 -0.00040 0.00000 -0.01157 -0.01210 2.03109 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10234 -0.00023 0.00000 -0.00184 -0.00260 2.09974 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04320 0.00040 0.00000 0.01157 0.01210 -2.03109 D16 -1.34658 0.00731 0.00000 0.10341 0.10350 -1.24308 D17 3.12049 0.00357 0.00000 0.06047 0.06061 -3.10209 D18 0.37763 0.00319 0.00000 0.06855 0.06856 0.44619 D19 1.46800 0.00467 0.00000 0.06500 0.06500 1.53299 D20 -0.34812 0.00094 0.00000 0.02206 0.02211 -0.32601 D21 -3.09097 0.00055 0.00000 0.03014 0.03005 -3.06092 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10592 -0.00048 0.00000 -0.00390 -0.00489 2.10103 D24 -2.14343 -0.00055 0.00000 -0.01227 -0.01297 -2.15640 D25 2.14343 0.00055 0.00000 0.01227 0.01297 2.15640 D26 -2.03384 0.00007 0.00000 0.00838 0.00808 -2.02576 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10592 0.00048 0.00000 0.00390 0.00489 -2.10103 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03384 -0.00007 0.00000 -0.00838 -0.00808 2.02576 D31 1.34658 -0.00731 0.00000 -0.10341 -0.10350 1.24308 D32 -1.46800 -0.00467 0.00000 -0.06500 -0.06500 -1.53299 D33 -0.37763 -0.00319 0.00000 -0.06855 -0.06856 -0.44619 D34 3.09097 -0.00055 0.00000 -0.03014 -0.03005 3.06092 D35 -3.12049 -0.00357 0.00000 -0.06047 -0.06061 3.10209 D36 0.34812 -0.00094 0.00000 -0.02206 -0.02211 0.32601 D37 -1.35304 0.00719 0.00000 0.10523 0.10531 -1.24772 D38 0.36952 0.00441 0.00000 0.09562 0.09556 0.46508 D39 3.14140 0.00172 0.00000 0.03746 0.03773 -3.10406 D40 1.46185 0.00458 0.00000 0.06715 0.06717 1.52902 D41 -3.09878 0.00180 0.00000 0.05754 0.05742 -3.04136 D42 -0.32690 -0.00088 0.00000 -0.00062 -0.00042 -0.32731 Item Value Threshold Converged? Maximum Force 0.007309 0.000450 NO RMS Force 0.002629 0.000300 NO Maximum Displacement 0.181421 0.001800 NO RMS Displacement 0.058578 0.001200 NO Predicted change in Energy=-6.890934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899572 -2.349572 1.573181 2 6 0 -0.540137 -1.057249 1.898800 3 6 0 -0.692233 -0.027842 1.000765 4 6 0 0.909461 -0.539159 -0.443309 5 6 0 1.405139 -1.678249 0.144956 6 6 0 0.683580 -2.854969 0.145826 7 1 0 -0.744264 -3.150115 2.270006 8 1 0 0.160052 -0.921290 2.706446 9 1 0 2.179886 -1.566091 0.885382 10 1 0 -0.030524 -3.035069 -0.635786 11 1 0 1.065944 -3.727997 0.637939 12 1 0 -1.663901 -2.513638 0.836852 13 1 0 -0.377314 0.967289 1.247958 14 1 0 -1.434811 -0.100959 0.228491 15 1 0 0.190867 -0.619932 -1.237205 16 1 0 1.460051 0.380738 -0.408594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380333 0.000000 3 C 2.400225 1.374510 0.000000 4 C 3.258286 2.802717 2.216353 0.000000 5 C 2.793241 2.691785 2.802717 1.374510 0.000000 6 C 2.190694 2.793241 3.258286 2.400225 1.380333 7 H 1.072639 2.135310 3.370797 4.112660 3.361868 8 H 2.108810 1.077516 2.105703 3.260152 2.946941 9 H 3.251149 2.946941 3.260152 2.105703 1.077516 10 H 2.470767 3.255089 3.487058 2.673983 2.124064 11 H 2.576429 3.361868 4.112660 3.370797 2.135310 12 H 1.073917 2.124064 2.673983 3.487058 3.255089 13 H 3.373439 2.132806 1.072644 2.604911 3.375296 14 H 2.674123 2.122466 1.073859 2.477690 3.249637 15 H 3.475484 3.249637 2.477690 1.073859 2.122466 16 H 4.117019 3.375296 2.604911 1.072644 2.132806 6 7 8 9 10 6 C 0.000000 7 H 2.576429 0.000000 8 H 3.251149 2.444571 0.000000 9 H 2.108810 3.602356 2.794955 0.000000 10 H 1.073917 2.994376 3.959153 3.059045 0.000000 11 H 1.072639 2.504884 3.602356 2.444571 1.817902 12 H 2.470767 1.817902 3.059045 3.959153 2.260194 13 H 4.117019 4.258199 2.445952 3.617838 4.437074 14 H 3.475484 3.733898 3.058887 3.955269 3.365709 15 H 2.674123 4.424571 3.955269 3.058887 2.498721 16 H 3.373439 4.949831 3.617838 2.445952 3.733787 11 12 13 14 15 11 H 0.000000 12 H 2.994376 0.000000 13 H 4.949831 3.733787 0.000000 14 H 4.424571 2.498721 1.816251 0.000000 15 H 3.733898 3.365709 3.003021 2.249540 0.000000 16 H 4.258199 4.437074 2.542463 3.003021 1.816251 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 0.189909 1.200759 1.095347 2 6 0 -0.440507 -0.001372 1.345893 3 6 0 0.189909 -1.199431 1.108176 4 6 0 0.189909 -1.199431 -1.108176 5 6 0 -0.440507 -0.001372 -1.345893 6 6 0 0.189909 1.200759 -1.095347 7 1 0 -0.324606 2.128741 1.252442 8 1 0 -1.516787 -0.000483 1.397478 9 1 0 -1.516787 -0.000483 -1.397478 10 1 0 1.262131 1.250068 -1.130097 11 1 0 -0.324606 2.128741 -1.252442 12 1 0 1.262131 1.250068 1.130097 13 1 0 -0.319122 -2.129412 1.271231 14 1 0 1.262512 -1.248647 1.124770 15 1 0 1.262512 -1.248647 -1.124770 16 1 0 -0.319122 -2.129412 -1.271231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5301996 3.7412547 2.3960760 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 228.9016120138 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) = -231.599663350 A.U. after 12 cycles Convg = 0.6217D-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 0.009917200 -0.002906352 -0.004450870 2 6 -0.009160819 0.002251901 0.000184158 3 6 0.005524987 -0.000571802 -0.000057424 4 6 -0.000490647 0.001348598 0.005366217 5 6 0.001332036 -0.001097784 -0.009276105 6 6 -0.005601966 0.002047907 0.009541070 7 1 -0.001285169 0.000266144 0.000852398 8 1 -0.004206001 0.000940057 0.001568937 9 1 0.001978154 -0.001034141 -0.004006641 10 1 0.002100068 -0.001088568 -0.001431421 11 1 0.000948664 -0.000446974 -0.001161605 12 1 -0.001804442 0.000157888 0.002088850 13 1 -0.000109743 0.000099409 0.000456178 14 1 -0.001550356 0.000616499 0.001768937 15 1 0.001940412 -0.000497876 -0.001378308 16 1 0.000467623 -0.000084907 -0.000064370 ------------------------------------------------------------------- Cartesian Forces: Max 0.009917200 RMS 0.003438514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004007707 RMS 0.001608329 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 --- -0.23403 0.00591 0.01511 0.01637 0.01992 Eigenvalues --- 0.02354 0.03955 0.05131 0.05188 0.05989 Eigenvalues --- 0.06248 0.06438 0.06452 0.06781 0.06824 Eigenvalues --- 0.07982 0.08088 0.08159 0.08259 0.08651 Eigenvalues --- 0.09296 0.09455 0.14975 0.14998 0.15105 Eigenvalues --- 0.15994 0.18770 0.31635 0.34423 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34464 0.34598 0.38468 0.39045 0.40581 Eigenvalues --- 0.41541 0.513551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.58026 -0.56172 0.17288 0.17288 -0.17216 R10 D17 D35 D36 D20 1 -0.17216 0.14412 -0.14412 -0.14066 0.14066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05353 0.17288 0.00329 -0.23403 2 R2 -0.57086 -0.56172 0.00000 0.00591 3 R3 0.00423 -0.00457 0.00000 0.01511 4 R4 0.00314 -0.00433 -0.00861 0.01637 5 R5 -0.05284 -0.17216 0.00000 0.01992 6 R6 0.00012 0.02076 0.00367 0.02354 7 R7 0.57518 0.58026 0.00000 0.03955 8 R8 -0.00387 -0.00579 0.00000 0.05131 9 R9 -0.00281 -0.00195 -0.00020 0.05188 10 R10 -0.05284 -0.17216 0.00000 0.05989 11 R11 -0.00281 -0.00195 0.00000 0.06248 12 R12 -0.00387 -0.00579 0.00065 0.06438 13 R13 0.05353 0.17288 -0.00040 0.06452 14 R14 0.00012 0.02076 0.00000 0.06781 15 R15 0.00314 -0.00433 0.00023 0.06824 16 R16 0.00423 -0.00457 0.00000 0.07982 17 A1 0.10666 0.10753 0.00011 0.08088 18 A2 -0.04229 -0.02978 0.00000 0.08159 19 A3 -0.01800 -0.02165 -0.00024 0.08259 20 A4 0.04901 0.00800 0.00000 0.08651 21 A5 0.01102 0.02088 0.00100 0.09296 22 A6 -0.00940 -0.00591 0.00084 0.09455 23 A7 0.00029 -0.04272 0.00000 0.14975 24 A8 -0.00773 0.02794 0.00027 0.14998 25 A9 0.00793 0.01163 0.00000 0.15105 26 A10 -0.10967 -0.09147 -0.00335 0.15994 27 A11 0.04145 0.02936 0.00000 0.18770 28 A12 0.01535 0.02000 0.00412 0.31635 29 A13 -0.04717 -0.03383 -0.00005 0.34423 30 A14 -0.00703 -0.00227 0.00000 0.34436 31 A15 0.00840 0.00161 0.00000 0.34436 32 A16 -0.10967 -0.09147 -0.00009 0.34438 33 A17 -0.00703 -0.00227 0.00000 0.34441 34 A18 -0.04717 -0.03383 0.00000 0.34441 35 A19 0.01535 0.02000 -0.00032 0.34445 36 A20 0.04145 0.02936 0.00020 0.34464 37 A21 0.00840 0.00161 0.00000 0.34598 38 A22 0.00029 -0.04272 0.00000 0.38468 39 A23 0.00793 0.01163 0.00513 0.39045 40 A24 -0.00773 0.02794 0.00000 0.40581 41 A25 0.10666 0.10753 0.00226 0.41541 42 A26 0.01102 0.02088 -0.00818 0.51355 43 A27 0.04901 0.00800 0.000001000.00000 44 A28 -0.01800 -0.02165 0.000001000.00000 45 A29 -0.04229 -0.02978 0.000001000.00000 46 A30 -0.00940 -0.00591 0.000001000.00000 47 D1 0.06059 0.05458 0.000001000.00000 48 D2 0.05747 0.06128 0.000001000.00000 49 D3 0.17608 0.12532 0.000001000.00000 50 D4 0.17296 0.13202 0.000001000.00000 51 D5 -0.01098 -0.02815 0.000001000.00000 52 D6 -0.01410 -0.02146 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00042 0.00174 0.000001000.00000 55 D9 0.00261 0.00309 0.000001000.00000 56 D10 -0.00261 -0.00309 0.000001000.00000 57 D11 -0.00219 -0.00134 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00042 -0.00174 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00219 0.00134 0.000001000.00000 62 D16 0.05488 0.05187 0.000001000.00000 63 D17 0.17129 0.14412 0.000001000.00000 64 D18 -0.01491 -0.00034 0.000001000.00000 65 D19 0.05486 0.04841 0.000001000.00000 66 D20 0.17126 0.14066 0.000001000.00000 67 D21 -0.01494 -0.00380 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00095 0.00891 0.000001000.00000 70 D24 0.00387 0.00702 0.000001000.00000 71 D25 -0.00387 -0.00702 0.000001000.00000 72 D26 -0.00292 0.00189 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00095 -0.00891 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00292 -0.00189 0.000001000.00000 77 D31 -0.05488 -0.05187 0.000001000.00000 78 D32 -0.05486 -0.04841 0.000001000.00000 79 D33 0.01491 0.00034 0.000001000.00000 80 D34 0.01494 0.00380 0.000001000.00000 81 D35 -0.17129 -0.14412 0.000001000.00000 82 D36 -0.17126 -0.14066 0.000001000.00000 83 D37 -0.06059 -0.05458 0.000001000.00000 84 D38 0.01098 0.02815 0.000001000.00000 85 D39 -0.17608 -0.12532 0.000001000.00000 86 D40 -0.05747 -0.06128 0.000001000.00000 87 D41 0.01410 0.02146 0.000001000.00000 88 D42 -0.17296 -0.13202 0.000001000.00000 RFO step: Lambda0=4.637215015D-05 Lambda=-4.40587736D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04173805 RMS(Int)= 0.00159546 Iteration 2 RMS(Cart)= 0.00218943 RMS(Int)= 0.00054033 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00054032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054032 ClnCor: largest displacement from symmetrization is 6.83D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60845 0.00090 0.00000 0.00488 0.00489 2.61334 R2 4.13981 0.00000 0.00000 -0.13065 -0.13063 4.00918 R3 2.02699 0.00017 0.00000 0.00168 0.00168 2.02867 R4 2.02941 -0.00017 0.00000 -0.00022 -0.00022 2.02919 R5 2.59745 -0.00110 0.00000 0.00978 0.00977 2.60722 R6 2.03621 -0.00144 0.00000 -0.00002 -0.00002 2.03619 R7 4.18830 0.00370 0.00000 -0.16213 -0.16215 4.02615 R8 2.02700 0.00017 0.00000 0.00107 0.00107 2.02807 R9 2.02930 -0.00024 0.00000 -0.00140 -0.00140 2.02790 R10 2.59745 -0.00110 0.00000 0.00978 0.00977 2.60722 R11 2.02930 -0.00024 0.00000 -0.00140 -0.00140 2.02790 R12 2.02700 0.00017 0.00000 0.00107 0.00107 2.02807 R13 2.60845 0.00090 0.00000 0.00488 0.00489 2.61334 R14 2.03621 -0.00144 0.00000 -0.00002 -0.00002 2.03619 R15 2.02941 -0.00017 0.00000 -0.00022 -0.00022 2.02919 R16 2.02699 0.00017 0.00000 0.00168 0.00168 2.02867 A1 1.75332 0.00184 0.00000 0.04527 0.04468 1.79800 A2 2.10342 -0.00065 0.00000 -0.00856 -0.01045 2.09297 A3 2.08301 -0.00038 0.00000 -0.00976 -0.01059 2.07242 A4 1.71778 0.00204 0.00000 0.03244 0.03261 1.75039 A5 1.60316 -0.00103 0.00000 0.00086 0.00124 1.60440 A6 2.02023 -0.00018 0.00000 -0.01498 -0.01579 2.00444 A7 2.11558 0.00219 0.00000 -0.00782 -0.00819 2.10739 A8 2.05348 -0.00118 0.00000 -0.00064 -0.00065 2.05284 A9 2.05683 -0.00132 0.00000 0.00027 0.00027 2.05710 A10 1.74462 0.00126 0.00000 0.05123 0.05058 1.79520 A11 2.10802 -0.00044 0.00000 -0.00713 -0.00881 2.09921 A12 2.08908 -0.00045 0.00000 -0.01182 -0.01229 2.07679 A13 1.72340 0.00179 0.00000 0.02501 0.02515 1.74855 A14 1.58625 -0.00116 0.00000 -0.01001 -0.00953 1.57672 A15 2.01742 0.00012 0.00000 -0.00805 -0.00853 2.00888 A16 1.74462 0.00126 0.00000 0.05123 0.05058 1.79520 A17 1.58625 -0.00116 0.00000 -0.01001 -0.00953 1.57672 A18 1.72340 0.00179 0.00000 0.02501 0.02515 1.74855 A19 2.08908 -0.00045 0.00000 -0.01182 -0.01229 2.07679 A20 2.10802 -0.00044 0.00000 -0.00713 -0.00881 2.09921 A21 2.01742 0.00012 0.00000 -0.00805 -0.00853 2.00888 A22 2.11558 0.00219 0.00000 -0.00782 -0.00819 2.10739 A23 2.05683 -0.00132 0.00000 0.00027 0.00027 2.05710 A24 2.05348 -0.00118 0.00000 -0.00064 -0.00065 2.05284 A25 1.75332 0.00184 0.00000 0.04527 0.04468 1.79800 A26 1.60316 -0.00103 0.00000 0.00086 0.00124 1.60440 A27 1.71778 0.00204 0.00000 0.03244 0.03261 1.75039 A28 2.08301 -0.00038 0.00000 -0.00976 -0.01059 2.07242 A29 2.10342 -0.00065 0.00000 -0.00856 -0.01045 2.09297 A30 2.02023 -0.00018 0.00000 -0.01498 -0.01579 2.00444 D1 1.24772 -0.00372 0.00000 -0.09188 -0.09200 1.15572 D2 -1.52902 -0.00245 0.00000 -0.06689 -0.06690 -1.59592 D3 3.10406 -0.00024 0.00000 -0.02527 -0.02577 3.07829 D4 0.32731 0.00102 0.00000 -0.00027 -0.00066 0.32665 D5 -0.46508 -0.00350 0.00000 -0.11719 -0.11689 -0.58197 D6 3.04136 -0.00223 0.00000 -0.09220 -0.09178 2.94958 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09974 0.00036 0.00000 0.00324 0.00352 -2.09622 D9 2.15235 0.00051 0.00000 0.01476 0.01556 2.16791 D10 -2.15235 -0.00051 0.00000 -0.01476 -0.01556 -2.16791 D11 2.03109 -0.00014 0.00000 -0.01152 -0.01204 2.01905 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09974 -0.00036 0.00000 -0.00324 -0.00352 2.09622 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03109 0.00014 0.00000 0.01152 0.01204 -2.01905 D16 -1.24308 0.00401 0.00000 0.08860 0.08881 -1.15427 D17 -3.10209 0.00113 0.00000 0.02621 0.02664 -3.07545 D18 0.44619 0.00328 0.00000 0.10441 0.10416 0.55035 D19 1.53299 0.00277 0.00000 0.06337 0.06346 1.59645 D20 -0.32601 -0.00011 0.00000 0.00098 0.00129 -0.32473 D21 -3.06092 0.00204 0.00000 0.07919 0.07881 -2.98211 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10103 -0.00055 0.00000 -0.00803 -0.00837 2.09266 D24 -2.15640 -0.00047 0.00000 -0.01569 -0.01655 -2.17294 D25 2.15640 0.00047 0.00000 0.01569 0.01655 2.17294 D26 -2.02576 -0.00008 0.00000 0.00766 0.00817 -2.01758 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10103 0.00055 0.00000 0.00803 0.00837 -2.09266 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02576 0.00008 0.00000 -0.00766 -0.00817 2.01758 D31 1.24308 -0.00401 0.00000 -0.08860 -0.08881 1.15427 D32 -1.53299 -0.00277 0.00000 -0.06337 -0.06346 -1.59645 D33 -0.44619 -0.00328 0.00000 -0.10441 -0.10416 -0.55035 D34 3.06092 -0.00204 0.00000 -0.07919 -0.07881 2.98211 D35 3.10209 -0.00113 0.00000 -0.02621 -0.02664 3.07545 D36 0.32601 0.00011 0.00000 -0.00098 -0.00129 0.32473 D37 -1.24772 0.00372 0.00000 0.09188 0.09200 -1.15572 D38 0.46508 0.00350 0.00000 0.11719 0.11689 0.58197 D39 -3.10406 0.00024 0.00000 0.02527 0.02577 -3.07829 D40 1.52902 0.00245 0.00000 0.06689 0.06690 1.59592 D41 -3.04136 0.00223 0.00000 0.09220 0.09178 -2.94958 D42 -0.32731 -0.00102 0.00000 0.00027 0.00066 -0.32665 Item Value Threshold Converged? Maximum Force 0.004008 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.179820 0.001800 NO RMS Displacement 0.041602 0.001200 NO Predicted change in Energy=-2.586289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869876 -2.356576 1.555553 2 6 0 -0.569210 -1.052893 1.905520 3 6 0 -0.656195 -0.035562 0.977623 4 6 0 0.883490 -0.527083 -0.410543 5 6 0 1.414214 -1.686071 0.117282 6 6 0 0.663322 -2.846026 0.173236 7 1 0 -0.741881 -3.146248 2.271439 8 1 0 0.064895 -0.899461 2.763065 9 1 0 2.244719 -1.595337 0.797755 10 1 0 -0.050332 -3.037216 -0.605990 11 1 0 1.068477 -3.724178 0.639236 12 1 0 -1.635676 -2.531119 0.823342 13 1 0 -0.363187 0.962894 1.240329 14 1 0 -1.390092 -0.104293 0.197715 15 1 0 0.158782 -0.598748 -1.198736 16 1 0 1.450773 0.383814 -0.395121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382919 0.000000 3 C 2.401410 1.379682 0.000000 4 C 3.207315 2.784054 2.130545 0.000000 5 C 2.781234 2.744572 2.784054 1.379682 0.000000 6 C 2.121569 2.781234 3.207315 2.401410 1.382919 7 H 1.073526 2.132100 3.370115 4.085938 3.379535 8 H 2.110702 1.077504 2.110473 3.298568 3.072390 9 H 3.294608 3.072390 3.298568 2.110473 1.077504 10 H 2.409812 3.242600 3.447438 2.685329 2.119814 11 H 2.543066 3.379535 4.085938 3.370115 2.132100 12 H 1.073801 2.119814 2.685329 3.447438 3.242600 13 H 3.372681 2.132679 1.073211 2.549434 3.381923 14 H 2.680882 2.119029 1.073119 2.391214 3.220656 15 H 3.425523 3.220656 2.391214 1.073119 2.119029 16 H 4.086597 3.381923 2.549434 1.073211 2.132679 6 7 8 9 10 6 C 0.000000 7 H 2.543066 0.000000 8 H 3.294608 2.437342 0.000000 9 H 2.110702 3.673806 3.016341 0.000000 10 H 1.073801 2.961373 3.991717 3.052339 0.000000 11 H 1.073526 2.505092 3.673806 2.437342 1.809486 12 H 2.409812 1.809486 3.052339 3.991717 2.193727 13 H 4.086597 4.253428 2.443428 3.679890 4.416746 14 H 3.425523 3.738181 3.054554 3.974306 3.323091 15 H 2.680882 4.398076 3.974306 3.054554 2.518174 16 H 3.372681 4.937572 3.679890 2.443428 3.741822 11 12 13 14 15 11 H 0.000000 12 H 2.961373 0.000000 13 H 4.937572 3.741822 0.000000 14 H 4.398076 2.518174 1.811206 0.000000 15 H 3.738181 3.323091 2.942825 2.143262 0.000000 16 H 4.253428 4.416746 2.510076 2.942825 1.811206 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 0.182775 1.200936 1.060784 2 6 0 -0.426043 -0.001051 1.372286 3 6 0 0.182775 -1.200470 1.065273 4 6 0 0.182775 -1.200470 -1.065273 5 6 0 -0.426043 -0.001051 -1.372286 6 6 0 0.182775 1.200936 -1.060784 7 1 0 -0.328104 2.125430 1.252546 8 1 0 -1.494942 0.000864 1.508171 9 1 0 -1.494942 0.000864 -1.508171 10 1 0 1.254252 1.261629 -1.096864 11 1 0 -0.328104 2.125430 -1.252546 12 1 0 1.254252 1.261629 1.096864 13 1 0 -0.322665 -2.127994 1.255038 14 1 0 1.254416 -1.256419 1.071631 15 1 0 1.254416 -1.256419 -1.071631 16 1 0 -0.322665 -2.127994 -1.255038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5508275 3.8191626 2.4189620 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 229.7574353516 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) = -231.602223526 A.U. after 12 cycles Convg = 0.5406D-08 -V/T = 2.0015 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 0.002994315 -0.001615059 -0.000187313 2 6 -0.003218678 0.001593159 -0.001033997 3 6 0.001003018 0.000028942 0.002966720 4 6 0.002758825 -0.000531572 0.001383701 5 6 -0.000299250 0.000661175 -0.003666127 6 6 -0.000848198 -0.000388395 0.003277062 7 1 -0.000630338 0.000160287 0.000614733 8 1 -0.002064006 0.000535658 -0.000036366 9 1 0.000236230 -0.000198658 -0.002110237 10 1 0.000745639 -0.000579931 -0.000966569 11 1 0.000660407 -0.000251764 -0.000548991 12 1 -0.001136798 0.000021009 0.000730619 13 1 -0.000457317 0.000254817 0.000631741 14 1 -0.002232481 0.000854325 0.001491055 15 1 0.001788387 -0.000429277 -0.002134123 16 1 0.000700243 -0.000114717 -0.000411905 ------------------------------------------------------------------- Cartesian Forces: Max 0.003666127 RMS 0.001460180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006063108 RMS 0.001081008 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 --- -0.23370 0.00588 0.01419 0.01648 0.02003 Eigenvalues --- 0.02383 0.04091 0.04941 0.05221 0.06138 Eigenvalues --- 0.06246 0.06381 0.06504 0.06563 0.06941 Eigenvalues --- 0.07891 0.08166 0.08270 0.08297 0.08658 Eigenvalues --- 0.09632 0.09851 0.14850 0.14854 0.15817 Eigenvalues --- 0.16159 0.19116 0.31413 0.34425 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34446 Eigenvalues --- 0.34464 0.34598 0.38454 0.38890 0.40617 Eigenvalues --- 0.41466 0.510461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.57535 -0.57128 -0.17259 -0.17259 0.17087 R10 D17 D35 D36 D20 1 0.17087 -0.14354 0.14354 0.13913 -0.13913 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05294 -0.17259 -0.00330 -0.23370 2 R2 -0.57331 0.57535 0.00000 0.00588 3 R3 0.00412 0.00449 0.00000 0.01419 4 R4 0.00304 0.00436 -0.00214 0.01648 5 R5 -0.05269 0.17087 0.00000 0.02003 6 R6 0.00005 -0.02092 0.00068 0.02383 7 R7 0.57563 -0.57128 0.00000 0.04091 8 R8 -0.00398 0.00576 0.00054 0.04941 9 R9 -0.00290 0.00205 0.00000 0.05221 10 R10 -0.05269 0.17087 -0.00127 0.06138 11 R11 -0.00290 0.00205 0.00000 0.06246 12 R12 -0.00398 0.00576 0.00000 0.06381 13 R13 0.05294 -0.17259 -0.00131 0.06504 14 R14 0.00005 -0.02092 0.00000 0.06563 15 R15 0.00304 0.00436 0.00280 0.06941 16 R16 0.00412 0.00449 0.00000 0.07891 17 A1 0.10758 -0.11017 -0.00018 0.08166 18 A2 -0.04995 0.03652 0.00000 0.08270 19 A3 -0.02231 0.02584 -0.00137 0.08297 20 A4 0.05024 -0.01162 0.00000 0.08658 21 A5 0.01051 -0.02062 0.00185 0.09632 22 A6 -0.01279 0.01001 0.00071 0.09851 23 A7 0.00010 0.04154 0.00000 0.14850 24 A8 -0.00693 -0.02736 -0.00012 0.14854 25 A9 0.00706 -0.01035 0.00000 0.15817 26 A10 -0.10893 0.08494 -0.00108 0.16159 27 A11 0.04874 -0.03322 0.00000 0.19116 28 A12 0.01914 -0.02212 0.00339 0.31413 29 A13 -0.04901 0.03524 0.00064 0.34425 30 A14 -0.00879 0.00423 0.00000 0.34436 31 A15 0.01091 -0.00369 0.00000 0.34436 32 A16 -0.10893 0.08494 0.00022 0.34438 33 A17 -0.00879 0.00423 0.00000 0.34441 34 A18 -0.04901 0.03524 0.00000 0.34441 35 A19 0.01914 -0.02212 0.00041 0.34446 36 A20 0.04874 -0.03322 0.00037 0.34464 37 A21 0.01091 -0.00369 0.00000 0.34598 38 A22 0.00010 0.04154 0.00000 0.38454 39 A23 0.00706 -0.01035 0.00405 0.38890 40 A24 -0.00693 -0.02736 0.00000 0.40617 41 A25 0.10758 -0.11017 0.00245 0.41466 42 A26 0.01051 -0.02062 -0.00581 0.51046 43 A27 0.05024 -0.01162 0.000001000.00000 44 A28 -0.02231 0.02584 0.000001000.00000 45 A29 -0.04995 0.03652 0.000001000.00000 46 A30 -0.01279 0.01001 0.000001000.00000 47 D1 0.05766 -0.04662 0.000001000.00000 48 D2 0.05548 -0.05466 0.000001000.00000 49 D3 0.17224 -0.12121 0.000001000.00000 50 D4 0.17006 -0.12925 0.000001000.00000 51 D5 -0.01154 0.03495 0.000001000.00000 52 D6 -0.01372 0.02691 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00161 -0.00193 0.000001000.00000 55 D9 0.00616 -0.00625 0.000001000.00000 56 D10 -0.00616 0.00625 0.000001000.00000 57 D11 -0.00455 0.00432 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00161 0.00193 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00455 -0.00432 0.000001000.00000 62 D16 0.05498 -0.05495 0.000001000.00000 63 D17 0.17053 -0.14354 0.000001000.00000 64 D18 -0.01383 -0.00659 0.000001000.00000 65 D19 0.05414 -0.05054 0.000001000.00000 66 D20 0.16969 -0.13913 0.000001000.00000 67 D21 -0.01468 -0.00217 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00242 -0.01003 0.000001000.00000 70 D24 0.00723 -0.00968 0.000001000.00000 71 D25 -0.00723 0.00968 0.000001000.00000 72 D26 -0.00481 -0.00035 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00242 0.01003 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00481 0.00035 0.000001000.00000 77 D31 -0.05498 0.05495 0.000001000.00000 78 D32 -0.05414 0.05054 0.000001000.00000 79 D33 0.01383 0.00659 0.000001000.00000 80 D34 0.01468 0.00217 0.000001000.00000 81 D35 -0.17053 0.14354 0.000001000.00000 82 D36 -0.16969 0.13913 0.000001000.00000 83 D37 -0.05766 0.04662 0.000001000.00000 84 D38 0.01154 -0.03495 0.000001000.00000 85 D39 -0.17224 0.12121 0.000001000.00000 86 D40 -0.05548 0.05466 0.000001000.00000 87 D41 0.01372 -0.02691 0.000001000.00000 88 D42 -0.17006 0.12925 0.000001000.00000 RFO step: Lambda0=4.661071294D-05 Lambda=-6.86801755D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01163245 RMS(Int)= 0.00018639 Iteration 2 RMS(Cart)= 0.00015205 RMS(Int)= 0.00012805 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012805 ClnCor: largest displacement from symmetrization is 9.10D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61334 0.00122 0.00000 0.00113 0.00113 2.61447 R2 4.00918 0.00188 0.00000 -0.00564 -0.00563 4.00356 R3 2.02867 0.00022 0.00000 0.00109 0.00109 2.02976 R4 2.02919 0.00031 0.00000 0.00141 0.00141 2.03060 R5 2.60722 -0.00113 0.00000 0.00555 0.00555 2.61277 R6 2.03619 -0.00117 0.00000 -0.00073 -0.00073 2.03546 R7 4.02615 0.00606 0.00000 -0.02375 -0.02376 4.00238 R8 2.02807 0.00027 0.00000 0.00119 0.00119 2.02927 R9 2.02790 0.00039 0.00000 0.00143 0.00143 2.02934 R10 2.60722 -0.00113 0.00000 0.00555 0.00555 2.61277 R11 2.02790 0.00039 0.00000 0.00143 0.00143 2.02934 R12 2.02807 0.00027 0.00000 0.00119 0.00119 2.02927 R13 2.61334 0.00122 0.00000 0.00113 0.00113 2.61447 R14 2.03619 -0.00117 0.00000 -0.00073 -0.00073 2.03546 R15 2.02919 0.00031 0.00000 0.00141 0.00141 2.03060 R16 2.02867 0.00022 0.00000 0.00109 0.00109 2.02976 A1 1.79800 0.00031 0.00000 0.00616 0.00612 1.80412 A2 2.09297 -0.00040 0.00000 -0.00453 -0.00461 2.08836 A3 2.07242 -0.00017 0.00000 -0.00224 -0.00236 2.07006 A4 1.75039 0.00088 0.00000 0.00635 0.00639 1.75678 A5 1.60440 0.00015 0.00000 0.01205 0.01206 1.61646 A6 2.00444 -0.00010 0.00000 -0.00540 -0.00552 1.99892 A7 2.10739 0.00221 0.00000 0.00203 0.00199 2.10938 A8 2.05284 -0.00095 0.00000 -0.00051 -0.00050 2.05234 A9 2.05710 -0.00129 0.00000 -0.00209 -0.00208 2.05502 A10 1.79520 -0.00031 0.00000 0.00934 0.00930 1.80450 A11 2.09921 -0.00032 0.00000 -0.00748 -0.00778 2.09143 A12 2.07679 -0.00044 0.00000 -0.00743 -0.00788 2.06891 A13 1.74855 0.00127 0.00000 0.01327 0.01337 1.76192 A14 1.57672 0.00102 0.00000 0.02640 0.02645 1.60317 A15 2.00888 -0.00013 0.00000 -0.00769 -0.00823 2.00065 A16 1.79520 -0.00031 0.00000 0.00934 0.00930 1.80450 A17 1.57672 0.00102 0.00000 0.02640 0.02645 1.60317 A18 1.74855 0.00127 0.00000 0.01327 0.01337 1.76192 A19 2.07679 -0.00044 0.00000 -0.00743 -0.00788 2.06891 A20 2.09921 -0.00032 0.00000 -0.00748 -0.00778 2.09143 A21 2.00888 -0.00013 0.00000 -0.00769 -0.00823 2.00065 A22 2.10739 0.00221 0.00000 0.00203 0.00199 2.10938 A23 2.05710 -0.00129 0.00000 -0.00209 -0.00208 2.05502 A24 2.05284 -0.00095 0.00000 -0.00051 -0.00050 2.05234 A25 1.79800 0.00031 0.00000 0.00616 0.00612 1.80412 A26 1.60440 0.00015 0.00000 0.01205 0.01206 1.61646 A27 1.75039 0.00088 0.00000 0.00635 0.00639 1.75678 A28 2.07242 -0.00017 0.00000 -0.00224 -0.00236 2.07006 A29 2.09297 -0.00040 0.00000 -0.00453 -0.00461 2.08836 A30 2.00444 -0.00010 0.00000 -0.00540 -0.00552 1.99892 D1 1.15572 -0.00098 0.00000 -0.01756 -0.01758 1.13814 D2 -1.59592 -0.00059 0.00000 -0.01544 -0.01544 -1.61136 D3 3.07829 0.00014 0.00000 -0.00745 -0.00750 3.07079 D4 0.32665 0.00053 0.00000 -0.00533 -0.00536 0.32129 D5 -0.58197 -0.00129 0.00000 -0.03479 -0.03477 -0.61674 D6 2.94958 -0.00090 0.00000 -0.03267 -0.03263 2.91694 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09622 0.00008 0.00000 -0.00219 -0.00220 -2.09842 D9 2.16791 0.00003 0.00000 -0.00008 -0.00009 2.16782 D10 -2.16791 -0.00003 0.00000 0.00008 0.00009 -2.16782 D11 2.01905 0.00004 0.00000 -0.00211 -0.00211 2.01694 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09622 -0.00008 0.00000 0.00219 0.00220 2.09842 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01905 -0.00004 0.00000 0.00211 0.00211 -2.01694 D16 -1.15427 0.00130 0.00000 0.01589 0.01593 -1.13833 D17 -3.07545 0.00008 0.00000 -0.00380 -0.00366 -3.07911 D18 0.55035 0.00218 0.00000 0.05037 0.05025 0.60060 D19 1.59645 0.00098 0.00000 0.01411 0.01413 1.61058 D20 -0.32473 -0.00023 0.00000 -0.00559 -0.00547 -0.33019 D21 -2.98211 0.00187 0.00000 0.04859 0.04844 -2.93367 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09266 -0.00022 0.00000 0.00064 0.00068 2.09334 D24 -2.17294 -0.00004 0.00000 -0.00065 -0.00056 -2.17350 D25 2.17294 0.00004 0.00000 0.00065 0.00056 2.17350 D26 -2.01758 -0.00019 0.00000 0.00129 0.00124 -2.01635 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09266 0.00022 0.00000 -0.00064 -0.00068 -2.09334 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01758 0.00019 0.00000 -0.00129 -0.00124 2.01635 D31 1.15427 -0.00130 0.00000 -0.01589 -0.01593 1.13833 D32 -1.59645 -0.00098 0.00000 -0.01411 -0.01413 -1.61058 D33 -0.55035 -0.00218 0.00000 -0.05037 -0.05025 -0.60060 D34 2.98211 -0.00187 0.00000 -0.04859 -0.04844 2.93367 D35 3.07545 -0.00008 0.00000 0.00380 0.00366 3.07911 D36 0.32473 0.00023 0.00000 0.00559 0.00547 0.33019 D37 -1.15572 0.00098 0.00000 0.01756 0.01758 -1.13814 D38 0.58197 0.00129 0.00000 0.03479 0.03477 0.61674 D39 -3.07829 -0.00014 0.00000 0.00745 0.00750 -3.07079 D40 1.59592 0.00059 0.00000 0.01544 0.01544 1.61136 D41 -2.94958 0.00090 0.00000 0.03267 0.03263 -2.91694 D42 -0.32665 -0.00053 0.00000 0.00533 0.00536 -0.32129 Item Value Threshold Converged? Maximum Force 0.006063 0.000450 NO RMS Force 0.001081 0.000300 NO Maximum Displacement 0.042809 0.001800 NO RMS Displacement 0.011662 0.001200 NO Predicted change in Energy=-3.247469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868423 -2.358595 1.555594 2 6 0 -0.577683 -1.052277 1.906484 3 6 0 -0.650697 -0.034374 0.973650 4 6 0 0.879900 -0.522994 -0.406322 5 6 0 1.415705 -1.688636 0.109263 6 6 0 0.662622 -2.847359 0.175218 7 1 0 -0.742546 -3.143479 2.277962 8 1 0 0.042241 -0.894690 2.773113 9 1 0 2.256781 -1.601648 0.776504 10 1 0 -0.042162 -3.048308 -0.610625 11 1 0 1.075573 -3.723885 0.638763 12 1 0 -1.644103 -2.536913 0.833670 13 1 0 -0.366148 0.963827 1.248897 14 1 0 -1.404479 -0.090598 0.210849 15 1 0 0.176357 -0.595256 -1.214419 16 1 0 1.459284 0.381085 -0.396896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383518 0.000000 3 C 2.405840 1.382619 0.000000 4 C 3.205493 2.784558 2.117971 0.000000 5 C 2.785312 2.758360 2.784558 1.382619 0.000000 6 C 2.118592 2.785312 3.205493 2.405840 1.383518 7 H 1.074105 2.130329 3.372861 4.087132 3.387900 8 H 2.110612 1.077119 2.111486 3.308873 3.100459 9 H 3.308602 3.100459 3.308873 2.111486 1.077119 10 H 2.418867 3.256802 3.458907 2.696136 2.119510 11 H 2.546315 3.387900 4.087132 3.372861 2.130329 12 H 1.074547 2.119510 2.696136 3.458907 3.256802 13 H 3.374142 2.131159 1.073841 2.550103 3.392539 14 H 2.690633 2.117450 1.073878 2.405463 3.243066 15 H 3.445853 3.243066 2.405463 1.073878 2.117450 16 H 4.091001 3.392539 2.550103 1.073841 2.131159 6 7 8 9 10 6 C 0.000000 7 H 2.546315 0.000000 8 H 3.308602 2.432718 0.000000 9 H 2.110612 3.691554 3.064379 0.000000 10 H 1.074547 2.973807 4.011842 3.049933 0.000000 11 H 1.074105 2.515830 3.691554 2.432718 1.807403 12 H 2.418867 1.807403 3.049933 4.011842 2.216692 13 H 4.091001 4.250953 2.438052 3.699266 4.433961 14 H 3.445853 3.745823 3.050371 4.001007 3.358388 15 H 2.690633 4.419790 4.001007 3.050371 2.535701 16 H 3.374142 4.942213 3.699266 2.438052 3.749768 11 12 13 14 15 11 H 0.000000 12 H 2.973807 0.000000 13 H 4.942213 3.749768 0.000000 14 H 4.419790 2.535701 1.807619 0.000000 15 H 3.745823 3.358388 2.965296 2.187489 0.000000 16 H 4.250953 4.433961 2.525950 2.965296 1.807619 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 0.181159 1.202866 1.059296 2 6 0 -0.421698 -0.000612 1.379180 3 6 0 0.181159 -1.202974 1.058985 4 6 0 0.181159 -1.202974 -1.058985 5 6 0 -0.421698 -0.000612 -1.379180 6 6 0 0.181159 1.202866 -1.059296 7 1 0 -0.333583 2.124436 1.257915 8 1 0 -1.487893 0.000652 1.532190 9 1 0 -1.487893 0.000652 -1.532190 10 1 0 1.252440 1.270701 -1.108346 11 1 0 -0.333583 2.124436 -1.257915 12 1 0 1.252440 1.270701 1.108346 13 1 0 -0.327373 -2.126509 1.262975 14 1 0 1.252683 -1.264958 1.093745 15 1 0 1.252683 -1.264958 -1.093745 16 1 0 -0.327373 -2.126509 -1.262975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5442384 3.8117325 2.4103622 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 229.5034917035 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) = -231.602587699 A.U. after 10 cycles Convg = 0.7012D-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 0.000116537 0.000285888 0.001853766 2 6 -0.001609448 -0.000127238 -0.001358110 3 6 -0.000509466 0.000278010 0.002630428 4 6 0.002592499 -0.000712246 -0.000166277 5 6 -0.001249752 -0.000242066 -0.001682409 6 6 0.001835868 -0.000262982 0.000303633 7 1 -0.000197649 0.000199517 0.000253271 8 1 -0.000951372 0.000231213 -0.000289279 9 1 -0.000152979 -0.000023662 -0.001009102 10 1 -0.000503455 0.000153568 0.000374738 11 1 0.000313835 0.000036233 -0.000207878 12 1 0.000426512 -0.000143310 -0.000463712 13 1 0.000148155 0.000024706 0.000254937 14 1 -0.000461363 0.000221079 -0.000142183 15 1 -0.000039645 0.000086452 -0.000522400 16 1 0.000241723 -0.000005164 0.000170577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630428 RMS 0.000846832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002691604 RMS 0.000598093 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 --- -0.23305 0.00587 0.01402 0.01537 0.02002 Eigenvalues --- 0.02368 0.04144 0.04863 0.05297 0.06068 Eigenvalues --- 0.06221 0.06446 0.06551 0.06624 0.07147 Eigenvalues --- 0.07882 0.08142 0.08250 0.08342 0.08624 Eigenvalues --- 0.09748 0.09949 0.14848 0.14849 0.15930 Eigenvalues --- 0.16182 0.19181 0.31220 0.34419 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34465 0.34598 0.38457 0.38713 0.40643 Eigenvalues --- 0.41446 0.506471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58131 -0.56603 -0.17298 -0.17298 0.16995 R10 D17 D35 D36 D20 1 0.16995 -0.14224 0.14224 0.13774 -0.13774 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05263 -0.17298 -0.00072 -0.23305 2 R2 -0.57535 0.58131 0.00000 0.00587 3 R3 0.00403 0.00440 0.00000 0.01402 4 R4 0.00295 0.00428 0.00073 0.01537 5 R5 -0.05272 0.16995 0.00000 0.02002 6 R6 -0.00002 -0.02130 0.00017 0.02368 7 R7 0.57452 -0.56603 0.00000 0.04144 8 R8 -0.00407 0.00575 0.00063 0.04863 9 R9 -0.00300 0.00226 0.00000 0.05297 10 R10 -0.05272 0.16995 -0.00010 0.06068 11 R11 -0.00300 0.00226 0.00000 0.06221 12 R12 -0.00407 0.00575 0.00000 0.06446 13 R13 0.05263 -0.17298 -0.00031 0.06551 14 R14 -0.00002 -0.02130 0.00000 0.06624 15 R15 0.00295 0.00428 0.00033 0.07147 16 R16 0.00403 0.00440 0.00000 0.07882 17 A1 0.10854 -0.11135 -0.00017 0.08142 18 A2 -0.05150 0.03838 0.00000 0.08250 19 A3 -0.02401 0.02799 0.00054 0.08342 20 A4 0.05077 -0.01285 0.00000 0.08624 21 A5 0.00945 -0.02264 -0.00002 0.09748 22 A6 -0.01416 0.01205 -0.00024 0.09949 23 A7 -0.00011 0.04228 0.00000 0.14848 24 A8 -0.00676 -0.02782 -0.00004 0.14849 25 A9 0.00678 -0.01053 0.00000 0.15930 26 A10 -0.10798 0.08305 -0.00070 0.16182 27 A11 0.05179 -0.03456 0.00000 0.19181 28 A12 0.02296 -0.02363 0.00213 0.31220 29 A13 -0.05045 0.03499 0.00056 0.34419 30 A14 -0.01019 0.00144 0.00000 0.34436 31 A15 0.01359 -0.00474 0.00000 0.34436 32 A16 -0.10798 0.08305 0.00023 0.34438 33 A17 -0.01019 0.00144 0.00000 0.34441 34 A18 -0.05045 0.03499 0.00000 0.34441 35 A19 0.02296 -0.02363 0.00013 0.34445 36 A20 0.05179 -0.03456 -0.00015 0.34465 37 A21 0.01359 -0.00474 0.00000 0.34598 38 A22 -0.00011 0.04228 0.00000 0.38457 39 A23 0.00678 -0.01053 0.00205 0.38713 40 A24 -0.00676 -0.02782 0.00000 0.40643 41 A25 0.10854 -0.11135 0.00040 0.41446 42 A26 0.00945 -0.02264 -0.00443 0.50647 43 A27 0.05077 -0.01285 0.000001000.00000 44 A28 -0.02401 0.02799 0.000001000.00000 45 A29 -0.05150 0.03838 0.000001000.00000 46 A30 -0.01416 0.01205 0.000001000.00000 47 D1 0.05525 -0.04379 0.000001000.00000 48 D2 0.05405 -0.05200 0.000001000.00000 49 D3 0.17001 -0.11953 0.000001000.00000 50 D4 0.16881 -0.12775 0.000001000.00000 51 D5 -0.01276 0.04024 0.000001000.00000 52 D6 -0.01397 0.03202 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00148 -0.00112 0.000001000.00000 55 D9 0.00671 -0.00647 0.000001000.00000 56 D10 -0.00671 0.00647 0.000001000.00000 57 D11 -0.00523 0.00535 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00148 0.00112 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00523 -0.00535 0.000001000.00000 62 D16 0.05629 -0.05635 0.000001000.00000 63 D17 0.17087 -0.14224 0.000001000.00000 64 D18 -0.01206 -0.01336 0.000001000.00000 65 D19 0.05456 -0.05184 0.000001000.00000 66 D20 0.16914 -0.13774 0.000001000.00000 67 D21 -0.01380 -0.00885 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00211 -0.00973 0.000001000.00000 70 D24 0.00724 -0.00977 0.000001000.00000 71 D25 -0.00724 0.00977 0.000001000.00000 72 D26 -0.00514 0.00004 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00211 0.00973 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00514 -0.00004 0.000001000.00000 77 D31 -0.05629 0.05635 0.000001000.00000 78 D32 -0.05456 0.05184 0.000001000.00000 79 D33 0.01206 0.01336 0.000001000.00000 80 D34 0.01380 0.00885 0.000001000.00000 81 D35 -0.17087 0.14224 0.000001000.00000 82 D36 -0.16914 0.13774 0.000001000.00000 83 D37 -0.05525 0.04379 0.000001000.00000 84 D38 0.01276 -0.04024 0.000001000.00000 85 D39 -0.17001 0.11953 0.000001000.00000 86 D40 -0.05405 0.05200 0.000001000.00000 87 D41 0.01397 -0.03202 0.000001000.00000 88 D42 -0.16881 0.12775 0.000001000.00000 RFO step: Lambda0=2.235503526D-06 Lambda=-1.19740678D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00662305 RMS(Int)= 0.00003141 Iteration 2 RMS(Cart)= 0.00003782 RMS(Int)= 0.00001212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001212 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61447 -0.00046 0.00000 -0.00080 -0.00080 2.61367 R2 4.00356 0.00151 0.00000 -0.00277 -0.00277 4.00079 R3 2.02976 0.00000 0.00000 0.00021 0.00021 2.02998 R4 2.03060 0.00003 0.00000 0.00033 0.00033 2.03092 R5 2.61277 -0.00080 0.00000 0.00114 0.00114 2.61391 R6 2.03546 -0.00075 0.00000 -0.00076 -0.00076 2.03470 R7 4.00238 0.00269 0.00000 -0.01012 -0.01013 3.99226 R8 2.02927 0.00013 0.00000 0.00062 0.00062 2.02989 R9 2.02934 0.00041 0.00000 0.00165 0.00165 2.03099 R10 2.61277 -0.00080 0.00000 0.00114 0.00114 2.61391 R11 2.02934 0.00041 0.00000 0.00165 0.00165 2.03099 R12 2.02927 0.00013 0.00000 0.00062 0.00062 2.02989 R13 2.61447 -0.00046 0.00000 -0.00080 -0.00080 2.61367 R14 2.03546 -0.00075 0.00000 -0.00076 -0.00076 2.03470 R15 2.03060 0.00003 0.00000 0.00033 0.00033 2.03092 R16 2.02976 0.00000 0.00000 0.00021 0.00021 2.02998 A1 1.80412 0.00016 0.00000 0.00393 0.00390 1.80802 A2 2.08836 -0.00024 0.00000 -0.00112 -0.00113 2.08723 A3 2.07006 0.00019 0.00000 0.00098 0.00099 2.07104 A4 1.75678 0.00063 0.00000 0.00395 0.00396 1.76074 A5 1.61646 -0.00091 0.00000 -0.00792 -0.00790 1.60856 A6 1.99892 0.00010 0.00000 -0.00005 -0.00004 1.99888 A7 2.10938 0.00158 0.00000 0.00346 0.00344 2.11282 A8 2.05234 -0.00070 0.00000 -0.00106 -0.00105 2.05129 A9 2.05502 -0.00089 0.00000 -0.00305 -0.00304 2.05198 A10 1.80450 -0.00004 0.00000 0.00521 0.00517 1.80968 A11 2.09143 -0.00024 0.00000 -0.00429 -0.00430 2.08712 A12 2.06891 0.00012 0.00000 0.00075 0.00073 2.06964 A13 1.76192 0.00061 0.00000 0.00263 0.00266 1.76458 A14 1.60317 -0.00039 0.00000 0.00312 0.00312 1.60629 A15 2.00065 0.00003 0.00000 -0.00206 -0.00208 1.99857 A16 1.80450 -0.00004 0.00000 0.00521 0.00517 1.80968 A17 1.60317 -0.00039 0.00000 0.00312 0.00312 1.60629 A18 1.76192 0.00061 0.00000 0.00263 0.00266 1.76458 A19 2.06891 0.00012 0.00000 0.00075 0.00073 2.06964 A20 2.09143 -0.00024 0.00000 -0.00429 -0.00430 2.08712 A21 2.00065 0.00003 0.00000 -0.00206 -0.00208 1.99857 A22 2.10938 0.00158 0.00000 0.00346 0.00344 2.11282 A23 2.05502 -0.00089 0.00000 -0.00305 -0.00304 2.05198 A24 2.05234 -0.00070 0.00000 -0.00106 -0.00105 2.05129 A25 1.80412 0.00016 0.00000 0.00393 0.00390 1.80802 A26 1.61646 -0.00091 0.00000 -0.00792 -0.00790 1.60856 A27 1.75678 0.00063 0.00000 0.00395 0.00396 1.76074 A28 2.07006 0.00019 0.00000 0.00098 0.00099 2.07104 A29 2.08836 -0.00024 0.00000 -0.00112 -0.00113 2.08723 A30 1.99892 0.00010 0.00000 -0.00005 -0.00004 1.99888 D1 1.13814 -0.00091 0.00000 -0.01156 -0.01157 1.12657 D2 -1.61136 -0.00064 0.00000 -0.00901 -0.00901 -1.62037 D3 3.07079 -0.00013 0.00000 -0.00444 -0.00445 3.06634 D4 0.32129 0.00015 0.00000 -0.00189 -0.00189 0.31940 D5 -0.61674 0.00001 0.00000 -0.00484 -0.00484 -0.62158 D6 2.91694 0.00029 0.00000 -0.00229 -0.00228 2.91467 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09842 0.00004 0.00000 0.00061 0.00062 -2.09780 D9 2.16782 0.00006 0.00000 0.00194 0.00195 2.16977 D10 -2.16782 -0.00006 0.00000 -0.00194 -0.00195 -2.16977 D11 2.01694 -0.00002 0.00000 -0.00132 -0.00133 2.01562 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09842 -0.00004 0.00000 -0.00061 -0.00062 2.09780 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01694 0.00002 0.00000 0.00132 0.00133 -2.01562 D16 -1.13833 0.00102 0.00000 0.01091 0.01092 -1.12742 D17 -3.07911 0.00040 0.00000 0.00600 0.00602 -3.07309 D18 0.60060 0.00057 0.00000 0.01794 0.01794 0.61854 D19 1.61058 0.00078 0.00000 0.00879 0.00879 1.61938 D20 -0.33019 0.00017 0.00000 0.00388 0.00389 -0.32630 D21 -2.93367 0.00034 0.00000 0.01582 0.01582 -2.91786 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09334 0.00001 0.00000 0.00261 0.00261 2.09595 D24 -2.17350 0.00002 0.00000 0.00155 0.00154 -2.17196 D25 2.17350 -0.00002 0.00000 -0.00155 -0.00154 2.17196 D26 -2.01635 -0.00002 0.00000 0.00106 0.00107 -2.01528 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09334 -0.00001 0.00000 -0.00261 -0.00261 -2.09595 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01635 0.00002 0.00000 -0.00106 -0.00107 2.01528 D31 1.13833 -0.00102 0.00000 -0.01091 -0.01092 1.12742 D32 -1.61058 -0.00078 0.00000 -0.00879 -0.00879 -1.61938 D33 -0.60060 -0.00057 0.00000 -0.01794 -0.01794 -0.61854 D34 2.93367 -0.00034 0.00000 -0.01582 -0.01582 2.91786 D35 3.07911 -0.00040 0.00000 -0.00600 -0.00602 3.07309 D36 0.33019 -0.00017 0.00000 -0.00388 -0.00389 0.32630 D37 -1.13814 0.00091 0.00000 0.01156 0.01157 -1.12657 D38 0.61674 -0.00001 0.00000 0.00484 0.00484 0.62158 D39 -3.07079 0.00013 0.00000 0.00444 0.00445 -3.06634 D40 1.61136 0.00064 0.00000 0.00901 0.00901 1.62037 D41 -2.91694 -0.00029 0.00000 0.00229 0.00228 -2.91467 D42 -0.32129 -0.00015 0.00000 0.00189 0.00189 -0.31940 Item Value Threshold Converged? Maximum Force 0.002692 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.027973 0.001800 NO RMS Displacement 0.006629 0.001200 NO Predicted change in Energy=-5.902360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866989 -2.360187 1.556626 2 6 0 -0.584162 -1.052184 1.906047 3 6 0 -0.648565 -0.034153 0.971824 4 6 0 0.878160 -0.521537 -0.404656 5 6 0 1.415612 -1.690582 0.103068 6 6 0 0.662999 -2.848613 0.177203 7 1 0 -0.742522 -3.141959 2.282768 8 1 0 0.027438 -0.890961 2.777407 9 1 0 2.262726 -1.604543 0.762091 10 1 0 -0.048471 -3.051787 -0.602253 11 1 0 1.080604 -3.723965 0.639054 12 1 0 -1.637098 -2.544641 0.830039 13 1 0 -0.363115 0.962486 1.253018 14 1 0 -1.404409 -0.083078 0.209331 15 1 0 0.177432 -0.588057 -1.216843 16 1 0 1.462583 0.379660 -0.393015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383097 0.000000 3 C 2.408347 1.383223 0.000000 4 C 3.205122 2.785556 2.112612 0.000000 5 C 2.787735 2.767197 2.785556 1.383223 0.000000 6 C 2.117128 2.787735 3.205122 2.408347 1.383097 7 H 1.074217 2.129356 3.374294 4.088456 3.393395 8 H 2.109249 1.076716 2.109793 3.314472 3.117452 9 H 3.316232 3.117452 3.314472 2.109793 1.076716 10 H 2.410195 3.252221 3.456001 2.701824 2.119881 11 H 2.548518 3.393395 4.088456 3.374294 2.129356 12 H 1.074719 2.119881 2.701824 3.456001 3.252221 13 H 3.374348 2.129367 1.074170 2.547738 3.394853 14 H 2.699861 2.119155 1.074752 2.404027 3.247750 15 H 3.453026 3.247750 2.404027 1.074752 2.119155 16 H 4.090814 3.394853 2.547738 1.074170 2.129367 6 7 8 9 10 6 C 0.000000 7 H 2.548518 0.000000 8 H 3.316232 2.429917 0.000000 9 H 2.109249 3.702380 3.093090 0.000000 10 H 1.074719 2.968701 4.012110 3.049194 0.000000 11 H 1.074217 2.522760 3.702380 2.429917 1.807616 12 H 2.410195 1.807616 3.049194 4.012110 2.198270 13 H 4.090814 4.248624 2.431370 3.704820 4.433443 14 H 3.453026 3.754196 3.049242 4.008526 3.363104 15 H 2.699861 4.428997 4.008526 3.049242 2.549258 16 H 3.374348 4.942074 3.704820 2.431370 3.755248 11 12 13 14 15 11 H 0.000000 12 H 2.968701 0.000000 13 H 4.942074 3.755248 0.000000 14 H 4.428997 2.549258 1.807424 0.000000 15 H 3.754196 3.363104 2.965904 2.188881 0.000000 16 H 4.248624 4.433443 2.526318 2.965904 1.807424 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 -0.374028 1.158610 1.058564 2 6 0 -0.374028 -0.185752 1.383599 3 6 0 0.695922 -0.999013 1.056306 4 6 0 0.695922 -0.999013 -1.056306 5 6 0 -0.374028 -0.185752 -1.383599 6 6 0 -0.374028 1.158610 -1.058564 7 1 0 -1.245284 1.753354 1.261380 8 1 0 -1.327653 -0.658366 1.546545 9 1 0 -1.327653 -0.658366 -1.546545 10 1 0 0.554208 1.698752 -1.099135 11 1 0 -1.245284 1.753354 -1.261380 12 1 0 0.554208 1.698752 1.099135 13 1 0 0.644536 -2.051824 1.263159 14 1 0 1.686994 -0.584993 1.094440 15 1 0 1.686994 -0.584993 -1.094440 16 1 0 0.644536 -2.051824 -1.263159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5421415 3.8104018 2.4059566 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 229.4418140429 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) = -231.602669597 A.U. after 14 cycles Convg = 0.1624D-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 -0.001051067 0.000836855 0.002146560 2 6 -0.000578827 -0.000961151 -0.001214768 3 6 -0.000941882 0.000751938 0.001407017 4 6 0.001617665 -0.000065158 -0.000900647 5 6 -0.001438697 -0.000686651 -0.000439517 6 6 0.002347281 -0.000248016 -0.000917360 7 1 -0.000132609 0.000160804 0.000105452 8 1 -0.000558801 0.000093870 -0.000053254 9 1 0.000006021 -0.000086441 -0.000562492 10 1 -0.000167199 0.000173393 0.000349698 11 1 0.000158827 0.000067767 -0.000157304 12 1 0.000394576 -0.000005945 -0.000156793 13 1 0.000015784 -0.000040688 0.000094748 14 1 0.000122023 0.000036085 0.000133105 15 1 0.000131949 0.000032916 0.000124156 16 1 0.000074956 -0.000059578 0.000041398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002347281 RMS 0.000741146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002026293 RMS 0.000418593 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23499 0.00587 0.01393 0.01583 0.02002 Eigenvalues --- 0.03068 0.04141 0.04707 0.05295 0.06024 Eigenvalues --- 0.06220 0.06447 0.06593 0.06642 0.07144 Eigenvalues --- 0.07871 0.08163 0.08271 0.08321 0.08648 Eigenvalues --- 0.09794 0.09976 0.14846 0.14847 0.15993 Eigenvalues --- 0.16105 0.19242 0.30569 0.34429 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34463 Eigenvalues --- 0.34475 0.34598 0.38262 0.38469 0.40667 Eigenvalues --- 0.41482 0.492651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58353 -0.56629 -0.17456 -0.17456 0.17076 R10 D17 D35 D36 D20 1 0.17076 -0.13674 0.13674 0.13294 -0.13294 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05252 -0.17456 0.00061 -0.23499 2 R2 -0.57605 0.58353 0.00000 0.00587 3 R3 0.00401 0.00428 0.00000 0.01393 4 R4 0.00293 0.00379 0.00072 0.01583 5 R5 -0.05267 0.17076 0.00000 0.02002 6 R6 -0.00003 -0.02158 0.00027 0.03068 7 R7 0.57453 -0.56629 0.00000 0.04141 8 R8 -0.00409 0.00597 0.00045 0.04707 9 R9 -0.00302 0.00220 0.00000 0.05295 10 R10 -0.05267 0.17076 -0.00011 0.06024 11 R11 -0.00302 0.00220 0.00000 0.06220 12 R12 -0.00409 0.00597 0.00000 0.06447 13 R13 0.05252 -0.17456 -0.00001 0.06593 14 R14 -0.00003 -0.02158 0.00000 0.06642 15 R15 0.00293 0.00379 -0.00004 0.07144 16 R16 0.00401 0.00428 0.00000 0.07871 17 A1 0.10883 -0.10840 -0.00001 0.08163 18 A2 -0.05206 0.03752 0.00000 0.08271 19 A3 -0.02367 0.02823 0.00026 0.08321 20 A4 0.05098 -0.00917 0.00000 0.08648 21 A5 0.00894 -0.02756 0.00034 0.09794 22 A6 -0.01401 0.01170 -0.00012 0.09976 23 A7 -0.00012 0.04598 0.00000 0.14846 24 A8 -0.00659 -0.02916 0.00004 0.14847 25 A9 0.00654 -0.01295 0.00000 0.15993 26 A10 -0.10789 0.08587 -0.00061 0.16105 27 A11 0.05256 -0.03790 0.00000 0.19242 28 A12 0.02380 -0.02385 0.00188 0.30569 29 A13 -0.05112 0.03773 -0.00001 0.34429 30 A14 -0.01003 0.00432 0.00000 0.34436 31 A15 0.01408 -0.00692 0.00000 0.34436 32 A16 -0.10789 0.08587 -0.00001 0.34440 33 A17 -0.01003 0.00432 0.00000 0.34441 34 A18 -0.05112 0.03773 0.00000 0.34441 35 A19 0.02380 -0.02385 0.00001 0.34463 36 A20 0.05256 -0.03790 -0.00033 0.34475 37 A21 0.01408 -0.00692 0.00000 0.34598 38 A22 -0.00012 0.04598 -0.00151 0.38262 39 A23 0.00654 -0.01295 0.00000 0.38469 40 A24 -0.00659 -0.02916 0.00000 0.40667 41 A25 0.10883 -0.10840 -0.00036 0.41482 42 A26 0.00894 -0.02756 -0.00276 0.49265 43 A27 0.05098 -0.00917 0.000001000.00000 44 A28 -0.02367 0.02823 0.000001000.00000 45 A29 -0.05206 0.03752 0.000001000.00000 46 A30 -0.01401 0.01170 0.000001000.00000 47 D1 0.05438 -0.05168 0.000001000.00000 48 D2 0.05340 -0.05900 0.000001000.00000 49 D3 0.16938 -0.12127 0.000001000.00000 50 D4 0.16841 -0.12859 0.000001000.00000 51 D5 -0.01329 0.03633 0.000001000.00000 52 D6 -0.01426 0.02901 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00197 -0.00120 0.000001000.00000 55 D9 0.00748 -0.00562 0.000001000.00000 56 D10 -0.00748 0.00562 0.000001000.00000 57 D11 -0.00551 0.00443 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00197 0.00120 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00551 -0.00443 0.000001000.00000 62 D16 0.05623 -0.04743 0.000001000.00000 63 D17 0.17069 -0.13674 0.000001000.00000 64 D18 -0.01186 0.00072 0.000001000.00000 65 D19 0.05435 -0.04362 0.000001000.00000 66 D20 0.16881 -0.13294 0.000001000.00000 67 D21 -0.01374 0.00453 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00220 -0.00799 0.000001000.00000 70 D24 0.00753 -0.00908 0.000001000.00000 71 D25 -0.00753 0.00908 0.000001000.00000 72 D26 -0.00533 0.00109 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00220 0.00799 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00533 -0.00109 0.000001000.00000 77 D31 -0.05623 0.04743 0.000001000.00000 78 D32 -0.05435 0.04362 0.000001000.00000 79 D33 0.01186 -0.00072 0.000001000.00000 80 D34 0.01374 -0.00453 0.000001000.00000 81 D35 -0.17069 0.13674 0.000001000.00000 82 D36 -0.16881 0.13294 0.000001000.00000 83 D37 -0.05438 0.05168 0.000001000.00000 84 D38 0.01329 -0.03633 0.000001000.00000 85 D39 -0.16938 0.12127 0.000001000.00000 86 D40 -0.05340 0.05900 0.000001000.00000 87 D41 0.01426 -0.02901 0.000001000.00000 88 D42 -0.16841 0.12859 0.000001000.00000 RFO step: Lambda0=1.585926847D-06 Lambda=-7.78299278D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00574432 RMS(Int)= 0.00002098 Iteration 2 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 ClnCor: largest displacement from symmetrization is 4.74D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61367 -0.00083 0.00000 -0.00107 -0.00107 2.61260 R2 4.00079 0.00203 0.00000 0.00664 0.00664 4.00744 R3 2.02998 -0.00006 0.00000 -0.00028 -0.00028 2.02969 R4 2.03092 -0.00018 0.00000 -0.00075 -0.00075 2.03018 R5 2.61391 -0.00010 0.00000 0.00076 0.00076 2.61468 R6 2.03470 -0.00035 0.00000 0.00068 0.00068 2.03538 R7 3.99226 0.00175 0.00000 0.00602 0.00602 3.99828 R8 2.02989 -0.00001 0.00000 0.00003 0.00003 2.02991 R9 2.03099 -0.00018 0.00000 -0.00056 -0.00056 2.03043 R10 2.61391 -0.00010 0.00000 0.00076 0.00076 2.61468 R11 2.03099 -0.00018 0.00000 -0.00056 -0.00056 2.03043 R12 2.02989 -0.00001 0.00000 0.00003 0.00003 2.02991 R13 2.61367 -0.00083 0.00000 -0.00107 -0.00107 2.61260 R14 2.03470 -0.00035 0.00000 0.00068 0.00068 2.03538 R15 2.03092 -0.00018 0.00000 -0.00075 -0.00075 2.03018 R16 2.02998 -0.00006 0.00000 -0.00028 -0.00028 2.02969 A1 1.80802 -0.00006 0.00000 0.00128 0.00127 1.80929 A2 2.08723 -0.00010 0.00000 -0.00026 -0.00026 2.08696 A3 2.07104 0.00009 0.00000 0.00033 0.00033 2.07137 A4 1.76074 0.00042 0.00000 0.00386 0.00386 1.76460 A5 1.60856 -0.00047 0.00000 -0.00530 -0.00529 1.60326 A6 1.99888 0.00006 0.00000 -0.00013 -0.00013 1.99875 A7 2.11282 0.00108 0.00000 0.00273 0.00272 2.11554 A8 2.05129 -0.00051 0.00000 0.00070 0.00069 2.05197 A9 2.05198 -0.00053 0.00000 -0.00077 -0.00078 2.05120 A10 1.80968 -0.00007 0.00000 0.00123 0.00123 1.81090 A11 2.08712 -0.00008 0.00000 -0.00251 -0.00251 2.08462 A12 2.06964 0.00004 0.00000 0.00195 0.00194 2.07158 A13 1.76458 0.00033 0.00000 -0.00138 -0.00138 1.76320 A14 1.60629 -0.00025 0.00000 0.00402 0.00402 1.61030 A15 1.99857 0.00003 0.00000 -0.00133 -0.00133 1.99724 A16 1.80968 -0.00007 0.00000 0.00123 0.00123 1.81090 A17 1.60629 -0.00025 0.00000 0.00402 0.00402 1.61030 A18 1.76458 0.00033 0.00000 -0.00138 -0.00138 1.76320 A19 2.06964 0.00004 0.00000 0.00195 0.00194 2.07158 A20 2.08712 -0.00008 0.00000 -0.00251 -0.00251 2.08462 A21 1.99857 0.00003 0.00000 -0.00133 -0.00133 1.99724 A22 2.11282 0.00108 0.00000 0.00273 0.00272 2.11554 A23 2.05198 -0.00053 0.00000 -0.00077 -0.00078 2.05120 A24 2.05129 -0.00051 0.00000 0.00070 0.00069 2.05197 A25 1.80802 -0.00006 0.00000 0.00128 0.00127 1.80929 A26 1.60856 -0.00047 0.00000 -0.00530 -0.00529 1.60326 A27 1.76074 0.00042 0.00000 0.00386 0.00386 1.76460 A28 2.07104 0.00009 0.00000 0.00033 0.00033 2.07137 A29 2.08723 -0.00010 0.00000 -0.00026 -0.00026 2.08696 A30 1.99888 0.00006 0.00000 -0.00013 -0.00013 1.99875 D1 1.12657 -0.00046 0.00000 -0.00410 -0.00410 1.12247 D2 -1.62037 -0.00044 0.00000 -0.01138 -0.01138 -1.63176 D3 3.06634 -0.00002 0.00000 0.00148 0.00148 3.06782 D4 0.31940 0.00000 0.00000 -0.00580 -0.00580 0.31360 D5 -0.62158 0.00011 0.00000 0.00132 0.00133 -0.62025 D6 2.91467 0.00013 0.00000 -0.00596 -0.00596 2.90871 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09780 0.00006 0.00000 0.00102 0.00102 -2.09678 D9 2.16977 0.00005 0.00000 0.00186 0.00187 2.17163 D10 -2.16977 -0.00005 0.00000 -0.00186 -0.00187 -2.17163 D11 2.01562 0.00001 0.00000 -0.00084 -0.00085 2.01477 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09780 -0.00006 0.00000 -0.00102 -0.00102 2.09678 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01562 -0.00001 0.00000 0.00084 0.00085 -2.01477 D16 -1.12742 0.00046 0.00000 0.00413 0.00413 -1.12328 D17 -3.07309 0.00014 0.00000 0.00620 0.00620 -3.06689 D18 0.61854 0.00014 0.00000 0.01032 0.01032 0.62886 D19 1.61938 0.00045 0.00000 0.01173 0.01173 1.63110 D20 -0.32630 0.00012 0.00000 0.01380 0.01380 -0.31250 D21 -2.91786 0.00013 0.00000 0.01792 0.01792 -2.89994 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09595 -0.00004 0.00000 0.00347 0.00348 2.09943 D24 -2.17196 -0.00003 0.00000 0.00287 0.00287 -2.16909 D25 2.17196 0.00003 0.00000 -0.00287 -0.00287 2.16909 D26 -2.01528 -0.00001 0.00000 0.00061 0.00061 -2.01467 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09595 0.00004 0.00000 -0.00347 -0.00348 -2.09943 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01528 0.00001 0.00000 -0.00061 -0.00061 2.01467 D31 1.12742 -0.00046 0.00000 -0.00413 -0.00413 1.12328 D32 -1.61938 -0.00045 0.00000 -0.01173 -0.01173 -1.63110 D33 -0.61854 -0.00014 0.00000 -0.01032 -0.01032 -0.62886 D34 2.91786 -0.00013 0.00000 -0.01792 -0.01792 2.89994 D35 3.07309 -0.00014 0.00000 -0.00620 -0.00620 3.06689 D36 0.32630 -0.00012 0.00000 -0.01380 -0.01380 0.31250 D37 -1.12657 0.00046 0.00000 0.00410 0.00410 -1.12247 D38 0.62158 -0.00011 0.00000 -0.00132 -0.00133 0.62025 D39 -3.06634 0.00002 0.00000 -0.00148 -0.00148 -3.06782 D40 1.62037 0.00044 0.00000 0.01138 0.01138 1.63176 D41 -2.91467 -0.00013 0.00000 0.00596 0.00596 -2.90871 D42 -0.31940 0.00000 0.00000 0.00580 0.00580 -0.31360 Item Value Threshold Converged? Maximum Force 0.002026 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.025153 0.001800 NO RMS Displacement 0.005743 0.001200 NO Predicted change in Energy=-3.822460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867520 -2.360968 1.559011 2 6 0 -0.588438 -1.052229 1.906439 3 6 0 -0.650318 -0.033580 0.972121 4 6 0 0.878708 -0.521698 -0.406435 5 6 0 1.416157 -1.692166 0.099114 6 6 0 0.665008 -2.850204 0.177297 7 1 0 -0.745523 -3.140449 2.287808 8 1 0 0.014128 -0.887024 2.783774 9 1 0 2.270628 -1.607378 0.749335 10 1 0 -0.050534 -3.053953 -0.597724 11 1 0 1.085988 -3.725131 0.636534 12 1 0 -1.633463 -2.548626 0.829431 13 1 0 -0.361186 0.961309 1.255794 14 1 0 -1.408247 -0.076361 0.211745 15 1 0 0.182116 -0.584060 -1.222112 16 1 0 1.464718 0.378416 -0.390426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382530 0.000000 3 C 2.410052 1.383627 0.000000 4 C 3.208613 2.789869 2.115797 0.000000 5 C 2.791733 2.773868 2.789869 1.383627 0.000000 6 C 2.120643 2.791733 3.208613 2.410052 1.382530 7 H 1.074067 2.128563 3.375312 4.093278 3.400112 8 H 2.109469 1.077078 2.109962 3.325417 3.133902 9 H 3.327378 3.133902 3.325417 2.109962 1.077078 10 H 2.408153 3.250703 3.456415 2.704144 2.119251 11 H 2.555014 3.400112 4.093278 3.375312 2.128563 12 H 1.074324 2.119251 2.704144 3.456415 3.250703 13 H 3.374290 2.128220 1.074184 2.549442 3.396732 14 H 2.706832 2.120470 1.074458 2.410526 3.255882 15 H 3.463204 3.255882 2.410526 1.074458 2.120470 16 H 4.091926 3.396732 2.549442 1.074184 2.128220 6 7 8 9 10 6 C 0.000000 7 H 2.555014 0.000000 8 H 3.327378 2.429192 0.000000 9 H 2.109469 3.716769 3.122442 0.000000 10 H 1.074324 2.969307 4.016751 3.048760 0.000000 11 H 1.074067 2.534362 3.716769 2.429192 1.807084 12 H 2.408153 1.807084 3.048760 4.016751 2.190386 13 H 4.091926 4.247021 2.427328 3.712290 4.433324 14 H 3.463204 3.760037 3.048879 4.020838 3.371154 15 H 2.706832 4.440178 4.020838 3.048879 2.558194 16 H 3.374290 4.943735 3.712290 2.427328 3.757675 11 12 13 14 15 11 H 0.000000 12 H 2.969307 0.000000 13 H 4.943735 3.757675 0.000000 14 H 4.440178 2.558194 1.806414 0.000000 15 H 3.760037 3.371154 2.970414 2.200673 0.000000 16 H 4.247021 4.433324 2.526604 2.970414 1.806414 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 -0.372714 1.159839 1.060322 2 6 0 -0.372714 -0.183557 1.386934 3 6 0 0.693698 -1.001436 1.057899 4 6 0 0.693698 -1.001436 -1.057899 5 6 0 -0.372714 -0.183557 -1.386934 6 6 0 -0.372714 1.159839 -1.060322 7 1 0 -1.242084 1.755678 1.267181 8 1 0 -1.325717 -0.654202 1.561221 9 1 0 -1.325717 -0.654202 -1.561221 10 1 0 0.555902 1.698937 -1.095193 11 1 0 -1.242084 1.755678 -1.267181 12 1 0 0.555902 1.698937 1.095193 13 1 0 0.634722 -2.054148 1.263302 14 1 0 1.687551 -0.595338 1.100336 15 1 0 1.687551 -0.595338 -1.100336 16 1 0 0.634722 -2.054148 -1.263302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400784 3.7977285 2.3984925 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 229.2690488174 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) = -231.602715166 A.U. after 10 cycles Convg = 0.8236D-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 -0.001402900 0.001093803 0.002251829 2 6 -0.000214529 -0.000838748 -0.000764680 3 6 -0.000332436 0.000777862 0.001158405 4 6 0.001365061 0.000235962 -0.000372043 5 6 -0.000990240 -0.000591114 -0.000065305 6 6 0.002547752 -0.000167383 -0.001310042 7 1 0.000043011 0.000007798 0.000087008 8 1 -0.000260636 -0.000152779 -0.000522652 9 1 -0.000531534 -0.000066299 -0.000278413 10 1 -0.000339099 0.000142427 0.000160429 11 1 0.000082623 -0.000004847 0.000051294 12 1 0.000213663 -0.000034034 -0.000337936 13 1 -0.000152951 0.000050870 0.000129070 14 1 0.000308579 -0.000330725 -0.000379806 15 1 -0.000481682 -0.000078446 0.000332687 16 1 0.000145318 -0.000044347 -0.000139846 ------------------------------------------------------------------- Cartesian Forces: Max 0.002547752 RMS 0.000723229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001810270 RMS 0.000341933 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23787 0.00585 0.01390 0.01798 0.01995 Eigenvalues --- 0.03505 0.04134 0.04405 0.05296 0.06050 Eigenvalues --- 0.06220 0.06446 0.06650 0.06668 0.07267 Eigenvalues --- 0.07866 0.08169 0.08237 0.08276 0.08657 Eigenvalues --- 0.09848 0.09979 0.14889 0.14891 0.15991 Eigenvalues --- 0.16006 0.19262 0.29780 0.34428 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34463 Eigenvalues --- 0.34473 0.34598 0.37833 0.38482 0.40682 Eigenvalues --- 0.41463 0.480331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58987 -0.56137 -0.17657 -0.17657 0.17181 R10 D42 D4 D35 D17 1 0.17181 0.13934 -0.13934 0.12227 -0.12227 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05252 -0.17657 0.00132 -0.23787 2 R2 -0.57590 0.58987 0.00000 0.00585 3 R3 0.00403 0.00429 0.00000 0.01390 4 R4 0.00295 0.00344 0.00028 0.01798 5 R5 -0.05260 0.17181 0.00000 0.01995 6 R6 -0.00002 -0.02184 -0.00011 0.03505 7 R7 0.57503 -0.56137 0.00000 0.04134 8 R8 -0.00408 0.00641 0.00025 0.04405 9 R9 -0.00300 0.00251 0.00000 0.05296 10 R10 -0.05260 0.17181 0.00007 0.06050 11 R11 -0.00300 0.00251 0.00000 0.06220 12 R12 -0.00408 0.00641 0.00000 0.06446 13 R13 0.05252 -0.17657 0.00000 0.06650 14 R14 -0.00002 -0.02184 0.00016 0.06668 15 R15 0.00295 0.00344 0.00034 0.07267 16 R16 0.00403 0.00429 0.00000 0.07866 17 A1 0.10867 -0.10404 0.00001 0.08169 18 A2 -0.05245 0.03684 0.00039 0.08237 19 A3 -0.02341 0.02878 0.00000 0.08276 20 A4 0.05110 -0.00068 0.00000 0.08657 21 A5 0.00900 -0.04004 0.00003 0.09848 22 A6 -0.01389 0.01129 -0.00014 0.09979 23 A7 -0.00003 0.05195 0.00000 0.14889 24 A8 -0.00655 -0.02842 0.00000 0.14891 25 A9 0.00650 -0.01550 -0.00029 0.15991 26 A10 -0.10815 0.09014 0.00000 0.16006 27 A11 0.05258 -0.04387 0.00000 0.19262 28 A12 0.02426 -0.02044 0.00125 0.29780 29 A13 -0.05149 0.03662 0.00005 0.34428 30 A14 -0.00947 0.01140 0.00000 0.34436 31 A15 0.01429 -0.01002 0.00000 0.34436 32 A16 -0.10815 0.09014 0.00001 0.34440 33 A17 -0.00947 0.01140 0.00000 0.34441 34 A18 -0.05149 0.03662 0.00000 0.34441 35 A19 0.02426 -0.02044 0.00004 0.34463 36 A20 0.05258 -0.04387 0.00018 0.34473 37 A21 0.01429 -0.01002 0.00000 0.34598 38 A22 -0.00003 0.05195 -0.00132 0.37833 39 A23 0.00650 -0.01550 0.00000 0.38482 40 A24 -0.00655 -0.02842 0.00000 0.40682 41 A25 0.10867 -0.10404 -0.00027 0.41463 42 A26 0.00900 -0.04004 -0.00214 0.48033 43 A27 0.05110 -0.00068 0.000001000.00000 44 A28 -0.02341 0.02878 0.000001000.00000 45 A29 -0.05245 0.03684 0.000001000.00000 46 A30 -0.01389 0.01129 0.000001000.00000 47 D1 0.05451 -0.06395 0.000001000.00000 48 D2 0.05337 -0.08295 0.000001000.00000 49 D3 0.16952 -0.12033 0.000001000.00000 50 D4 0.16837 -0.13934 0.000001000.00000 51 D5 -0.01312 0.03602 0.000001000.00000 52 D6 -0.01426 0.01702 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00233 0.00054 0.000001000.00000 55 D9 0.00790 -0.00164 0.000001000.00000 56 D10 -0.00790 0.00164 0.000001000.00000 57 D11 -0.00557 0.00219 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00233 -0.00054 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00557 -0.00219 0.000001000.00000 62 D16 0.05558 -0.03460 0.000001000.00000 63 D17 0.17020 -0.12227 0.000001000.00000 64 D18 -0.01227 0.02606 0.000001000.00000 65 D19 0.05395 -0.01835 0.000001000.00000 66 D20 0.16857 -0.10603 0.000001000.00000 67 D21 -0.01390 0.04231 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00207 -0.00088 0.000001000.00000 70 D24 0.00752 -0.00352 0.000001000.00000 71 D25 -0.00752 0.00352 0.000001000.00000 72 D26 -0.00544 0.00263 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00207 0.00088 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00544 -0.00263 0.000001000.00000 77 D31 -0.05558 0.03460 0.000001000.00000 78 D32 -0.05395 0.01835 0.000001000.00000 79 D33 0.01227 -0.02606 0.000001000.00000 80 D34 0.01390 -0.04231 0.000001000.00000 81 D35 -0.17020 0.12227 0.000001000.00000 82 D36 -0.16857 0.10603 0.000001000.00000 83 D37 -0.05451 0.06395 0.000001000.00000 84 D38 0.01312 -0.03602 0.000001000.00000 85 D39 -0.16952 0.12033 0.000001000.00000 86 D40 -0.05337 0.08295 0.000001000.00000 87 D41 0.01426 -0.01702 0.000001000.00000 88 D42 -0.16837 0.13934 0.000001000.00000 RFO step: Lambda0=7.302843060D-06 Lambda=-3.02386488D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179814 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61260 -0.00085 0.00000 -0.00013 -0.00013 2.61247 R2 4.00744 0.00181 0.00000 0.00211 0.00211 4.00954 R3 2.02969 0.00006 0.00000 0.00010 0.00010 2.02979 R4 2.03018 0.00008 0.00000 0.00020 0.00020 2.03038 R5 2.61468 -0.00008 0.00000 -0.00116 -0.00116 2.61352 R6 2.03538 -0.00059 0.00000 -0.00066 -0.00066 2.03472 R7 3.99828 0.00068 0.00000 0.00863 0.00863 4.00691 R8 2.02991 0.00004 0.00000 0.00004 0.00004 2.02995 R9 2.03043 0.00006 0.00000 0.00016 0.00016 2.03059 R10 2.61468 -0.00008 0.00000 -0.00116 -0.00116 2.61352 R11 2.03043 0.00006 0.00000 0.00016 0.00016 2.03059 R12 2.02991 0.00004 0.00000 0.00004 0.00004 2.02995 R13 2.61260 -0.00085 0.00000 -0.00013 -0.00013 2.61247 R14 2.03538 -0.00059 0.00000 -0.00066 -0.00066 2.03472 R15 2.03018 0.00008 0.00000 0.00020 0.00020 2.03038 R16 2.02969 0.00006 0.00000 0.00010 0.00010 2.02979 A1 1.80929 -0.00018 0.00000 0.00001 0.00002 1.80931 A2 2.08696 -0.00001 0.00000 0.00037 0.00037 2.08733 A3 2.07137 0.00009 0.00000 0.00019 0.00019 2.07156 A4 1.76460 0.00026 0.00000 0.00105 0.00105 1.76565 A5 1.60326 -0.00034 0.00000 -0.00300 -0.00301 1.60026 A6 1.99875 0.00006 0.00000 0.00038 0.00038 1.99913 A7 2.11554 0.00087 0.00000 0.00177 0.00177 2.11731 A8 2.05197 -0.00043 0.00000 0.00013 0.00013 2.05210 A9 2.05120 -0.00042 0.00000 -0.00039 -0.00039 2.05081 A10 1.81090 -0.00003 0.00000 -0.00117 -0.00117 1.80973 A11 2.08462 -0.00001 0.00000 0.00058 0.00058 2.08519 A12 2.07158 0.00002 0.00000 0.00133 0.00132 2.07290 A13 1.76320 0.00026 0.00000 -0.00185 -0.00185 1.76135 A14 1.61030 -0.00043 0.00000 -0.00268 -0.00268 1.60762 A15 1.99724 0.00009 0.00000 0.00113 0.00112 1.99836 A16 1.81090 -0.00003 0.00000 -0.00117 -0.00117 1.80973 A17 1.61030 -0.00043 0.00000 -0.00268 -0.00268 1.60762 A18 1.76320 0.00026 0.00000 -0.00185 -0.00185 1.76135 A19 2.07158 0.00002 0.00000 0.00133 0.00132 2.07290 A20 2.08462 -0.00001 0.00000 0.00058 0.00058 2.08519 A21 1.99724 0.00009 0.00000 0.00113 0.00112 1.99836 A22 2.11554 0.00087 0.00000 0.00177 0.00177 2.11731 A23 2.05120 -0.00042 0.00000 -0.00039 -0.00039 2.05081 A24 2.05197 -0.00043 0.00000 0.00013 0.00013 2.05210 A25 1.80929 -0.00018 0.00000 0.00001 0.00002 1.80931 A26 1.60326 -0.00034 0.00000 -0.00300 -0.00301 1.60026 A27 1.76460 0.00026 0.00000 0.00105 0.00105 1.76565 A28 2.07137 0.00009 0.00000 0.00019 0.00019 2.07156 A29 2.08696 -0.00001 0.00000 0.00037 0.00037 2.08733 A30 1.99875 0.00006 0.00000 0.00038 0.00038 1.99913 D1 1.12247 -0.00031 0.00000 0.00052 0.00052 1.12298 D2 -1.63176 -0.00028 0.00000 -0.00376 -0.00376 -1.63552 D3 3.06782 -0.00012 0.00000 0.00202 0.00202 3.06984 D4 0.31360 -0.00009 0.00000 -0.00226 -0.00226 0.31134 D5 -0.62025 0.00017 0.00000 0.00402 0.00402 -0.61624 D6 2.90871 0.00020 0.00000 -0.00026 -0.00026 2.90845 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09678 0.00004 0.00000 0.00070 0.00069 -2.09609 D9 2.17163 0.00002 0.00000 0.00087 0.00087 2.17250 D10 -2.17163 -0.00002 0.00000 -0.00087 -0.00087 -2.17250 D11 2.01477 0.00002 0.00000 -0.00017 -0.00018 2.01459 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09678 -0.00004 0.00000 -0.00070 -0.00069 2.09609 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01477 -0.00002 0.00000 0.00017 0.00018 -2.01459 D16 -1.12328 0.00023 0.00000 0.00009 0.00009 -1.12320 D17 -3.06689 -0.00006 0.00000 0.00294 0.00294 -3.06395 D18 0.62886 -0.00029 0.00000 -0.00335 -0.00335 0.62550 D19 1.63110 0.00020 0.00000 0.00447 0.00447 1.63558 D20 -0.31250 -0.00009 0.00000 0.00732 0.00732 -0.30518 D21 -2.89994 -0.00032 0.00000 0.00103 0.00103 -2.89891 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09943 -0.00011 0.00000 0.00035 0.00035 2.09978 D24 -2.16909 -0.00008 0.00000 0.00062 0.00063 -2.16846 D25 2.16909 0.00008 0.00000 -0.00062 -0.00063 2.16846 D26 -2.01467 -0.00003 0.00000 -0.00028 -0.00028 -2.01495 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09943 0.00011 0.00000 -0.00035 -0.00035 -2.09978 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01467 0.00003 0.00000 0.00028 0.00028 2.01495 D31 1.12328 -0.00023 0.00000 -0.00009 -0.00009 1.12320 D32 -1.63110 -0.00020 0.00000 -0.00447 -0.00447 -1.63558 D33 -0.62886 0.00029 0.00000 0.00335 0.00335 -0.62550 D34 2.89994 0.00032 0.00000 -0.00103 -0.00103 2.89891 D35 3.06689 0.00006 0.00000 -0.00294 -0.00294 3.06395 D36 0.31250 0.00009 0.00000 -0.00732 -0.00732 0.30518 D37 -1.12247 0.00031 0.00000 -0.00052 -0.00052 -1.12298 D38 0.62025 -0.00017 0.00000 -0.00402 -0.00402 0.61624 D39 -3.06782 0.00012 0.00000 -0.00202 -0.00202 -3.06984 D40 1.63176 0.00028 0.00000 0.00376 0.00376 1.63552 D41 -2.90871 -0.00020 0.00000 0.00026 0.00026 -2.90845 D42 -0.31360 0.00009 0.00000 0.00226 0.00226 -0.31134 Item Value Threshold Converged? Maximum Force 0.001810 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.007511 0.001800 NO RMS Displacement 0.001799 0.001200 NO Predicted change in Energy=-1.147425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867633 -2.361253 1.559842 2 6 0 -0.589322 -1.052166 1.906298 3 6 0 -0.651966 -0.032937 0.973571 4 6 0 0.880361 -0.522109 -0.407962 5 6 0 1.416085 -1.692362 0.098241 6 6 0 0.665701 -2.850747 0.177402 7 1 0 -0.746427 -3.140294 2.289321 8 1 0 0.010154 -0.885797 2.785099 9 1 0 2.272462 -1.608005 0.745423 10 1 0 -0.052325 -3.054060 -0.595580 11 1 0 1.087505 -3.725749 0.635865 12 1 0 -1.631400 -2.549964 0.828100 13 1 0 -0.360611 0.961420 1.256910 14 1 0 -1.407823 -0.075513 0.211005 15 1 0 0.181683 -0.582939 -1.222080 16 1 0 1.465781 0.378372 -0.389748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382461 0.000000 3 C 2.410660 1.383016 0.000000 4 C 3.210948 2.792262 2.120365 0.000000 5 C 2.792680 2.774992 2.792262 1.383016 0.000000 6 C 2.121758 2.792680 3.210948 2.410660 1.382461 7 H 1.074120 2.128771 3.375765 4.095932 3.402028 8 H 2.109202 1.076727 2.108888 3.329440 3.137897 9 H 3.330294 3.137897 3.329440 2.108888 1.076727 10 H 2.406357 3.248898 3.456731 2.704788 2.119395 11 H 2.556980 3.402028 4.095932 3.375765 2.128771 12 H 1.074429 2.119395 2.704788 3.456731 3.248898 13 H 3.374759 2.128037 1.074204 2.551993 3.397311 14 H 2.708464 2.120805 1.074542 2.412127 3.255975 15 H 3.464470 3.255975 2.412127 1.074542 2.120805 16 H 4.092832 3.397311 2.551993 1.074204 2.128037 6 7 8 9 10 6 C 0.000000 7 H 2.556980 0.000000 8 H 3.330294 2.429190 0.000000 9 H 2.109202 3.720916 3.130480 0.000000 10 H 1.074429 2.968479 4.016748 3.048606 0.000000 11 H 1.074120 2.537711 3.720916 2.429190 1.807439 12 H 2.406357 1.807439 3.048606 4.016748 2.185053 13 H 4.092832 4.247209 2.425910 3.714382 4.432927 14 H 3.464470 3.761612 3.048472 4.022267 3.370414 15 H 2.708464 4.442002 4.022267 3.048472 2.560019 16 H 3.374759 4.944925 3.714382 2.425910 3.758803 11 12 13 14 15 11 H 0.000000 12 H 2.968479 0.000000 13 H 4.944925 3.758803 0.000000 14 H 4.442002 2.560019 1.807154 0.000000 15 H 3.761612 3.370414 2.970610 2.199487 0.000000 16 H 4.247209 4.432927 2.527279 2.970610 1.807154 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 -0.372265 1.160328 1.060879 2 6 0 -0.372265 -0.182996 1.387496 3 6 0 0.692794 -1.002293 1.060182 4 6 0 0.692794 -1.002293 -1.060182 5 6 0 -0.372265 -0.182996 -1.387496 6 6 0 -0.372265 1.160328 -1.060879 7 1 0 -1.240980 1.756830 1.268856 8 1 0 -1.324668 -0.652759 1.565240 9 1 0 -1.324668 -0.652759 -1.565240 10 1 0 0.556903 1.698885 -1.092527 11 1 0 -1.240980 1.756830 -1.268856 12 1 0 0.556903 1.698885 1.092527 13 1 0 0.631608 -2.055278 1.263639 14 1 0 1.687555 -0.597911 1.099743 15 1 0 1.687555 -0.597911 -1.099743 16 1 0 0.631608 -2.055278 -1.263639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5392560 3.7926838 2.3956575 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 229.2115175561 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) = -231.602734368 A.U. after 9 cycles Convg = 0.5887D-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 -0.001160762 0.000676832 0.001597158 2 6 -0.000385637 -0.000391245 -0.000618384 3 6 -0.000393739 0.000663994 0.001073924 4 6 0.001250263 0.000139171 -0.000408293 5 6 -0.000695638 -0.000292282 -0.000338889 6 6 0.001781423 -0.000262416 -0.001055489 7 1 0.000031239 0.000063953 0.000050582 8 1 -0.000004690 -0.000188577 -0.000362897 9 1 -0.000404418 -0.000060970 -0.000002505 10 1 -0.000076107 0.000076661 0.000091740 11 1 0.000067569 0.000052356 0.000017828 12 1 0.000115343 0.000015544 -0.000080870 13 1 -0.000294177 0.000017112 0.000150875 14 1 0.000386372 -0.000312981 -0.000272231 15 1 -0.000377923 -0.000068991 0.000416850 16 1 0.000160881 -0.000128159 -0.000259401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781423 RMS 0.000555868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001515230 RMS 0.000274372 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22814 0.00585 0.01055 0.01391 0.01992 Eigenvalues --- 0.03293 0.04122 0.04559 0.05287 0.06056 Eigenvalues --- 0.06229 0.06439 0.06559 0.06641 0.07077 Eigenvalues --- 0.07864 0.07941 0.08208 0.08281 0.08665 Eigenvalues --- 0.09871 0.10030 0.14913 0.14922 0.15817 Eigenvalues --- 0.15995 0.19266 0.27636 0.34430 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34463 Eigenvalues --- 0.34505 0.34598 0.36688 0.38488 0.40687 Eigenvalues --- 0.41414 0.456531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61733 -0.52274 -0.17782 -0.17782 0.16963 R10 D42 D4 D2 D40 1 0.16963 0.16482 -0.16482 -0.11655 0.11655 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05258 -0.17782 0.00091 -0.22814 2 R2 -0.57536 0.61733 0.00000 0.00585 3 R3 0.00406 0.00413 0.00079 0.01055 4 R4 0.00298 0.00319 0.00000 0.01391 5 R5 -0.05255 0.16963 0.00000 0.01992 6 R6 0.00001 -0.02172 0.00020 0.03293 7 R7 0.57563 -0.52274 0.00000 0.04122 8 R8 -0.00404 0.00631 0.00024 0.04559 9 R9 -0.00297 0.00227 0.00000 0.05287 10 R10 -0.05255 0.16963 0.00007 0.06056 11 R11 -0.00297 0.00227 0.00000 0.06229 12 R12 -0.00404 0.00631 0.00000 0.06439 13 R13 0.05258 -0.17782 -0.00027 0.06559 14 R14 0.00001 -0.02172 0.00000 0.06641 15 R15 0.00298 0.00319 -0.00020 0.07077 16 R16 0.00406 0.00413 0.00000 0.07864 17 A1 0.10834 -0.10720 0.00022 0.07941 18 A2 -0.05249 0.04239 0.00003 0.08208 19 A3 -0.02321 0.03085 0.00000 0.08281 20 A4 0.05115 0.00552 0.00000 0.08665 21 A5 0.00930 -0.06690 0.00004 0.09871 22 A6 -0.01373 0.01523 -0.00001 0.10030 23 A7 0.00006 0.05935 0.00000 0.14913 24 A8 -0.00655 -0.02348 0.00004 0.14922 25 A9 0.00653 -0.01471 0.00047 0.15817 26 A10 -0.10854 0.08496 0.00000 0.15995 27 A11 0.05220 -0.04236 0.00000 0.19266 28 A12 0.02382 -0.00788 0.00145 0.27636 29 A13 -0.05140 0.01801 -0.00002 0.34430 30 A14 -0.00894 -0.00351 0.00000 0.34436 31 A15 0.01399 -0.00274 0.00000 0.34436 32 A16 -0.10854 0.08496 0.00000 0.34440 33 A17 -0.00894 -0.00351 0.00000 0.34441 34 A18 -0.05140 0.01801 0.00000 0.34441 35 A19 0.02382 -0.00788 -0.00001 0.34463 36 A20 0.05220 -0.04236 -0.00009 0.34505 37 A21 0.01399 -0.00274 0.00000 0.34598 38 A22 0.00006 0.05935 -0.00090 0.36688 39 A23 0.00653 -0.01471 0.00000 0.38488 40 A24 -0.00655 -0.02348 0.00000 0.40687 41 A25 0.10834 -0.10720 -0.00005 0.41414 42 A26 0.00930 -0.06690 -0.00133 0.45653 43 A27 0.05115 0.00552 0.000001000.00000 44 A28 -0.02321 0.03085 0.000001000.00000 45 A29 -0.05249 0.04239 0.000001000.00000 46 A30 -0.01373 0.01523 0.000001000.00000 47 D1 0.05513 -0.05880 0.000001000.00000 48 D2 0.05366 -0.11655 0.000001000.00000 49 D3 0.17005 -0.10707 0.000001000.00000 50 D4 0.16858 -0.16482 0.000001000.00000 51 D5 -0.01267 0.07425 0.000001000.00000 52 D6 -0.01414 0.01650 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00250 0.00650 0.000001000.00000 55 D9 0.00797 0.00572 0.000001000.00000 56 D10 -0.00797 -0.00572 0.000001000.00000 57 D11 -0.00547 0.00078 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00250 -0.00650 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00547 -0.00078 0.000001000.00000 62 D16 0.05478 -0.03857 0.000001000.00000 63 D17 0.16974 -0.10017 0.000001000.00000 64 D18 -0.01293 0.00563 0.000001000.00000 65 D19 0.05350 0.01728 0.000001000.00000 66 D20 0.16846 -0.04432 0.000001000.00000 67 D21 -0.01421 0.06148 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00211 0.00642 0.000001000.00000 70 D24 0.00759 0.00518 0.000001000.00000 71 D25 -0.00759 -0.00518 0.000001000.00000 72 D26 -0.00549 0.00124 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00211 -0.00642 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00549 -0.00124 0.000001000.00000 77 D31 -0.05478 0.03857 0.000001000.00000 78 D32 -0.05350 -0.01728 0.000001000.00000 79 D33 0.01293 -0.00563 0.000001000.00000 80 D34 0.01421 -0.06148 0.000001000.00000 81 D35 -0.16974 0.10017 0.000001000.00000 82 D36 -0.16846 0.04432 0.000001000.00000 83 D37 -0.05513 0.05880 0.000001000.00000 84 D38 0.01267 -0.07425 0.000001000.00000 85 D39 -0.17005 0.10707 0.000001000.00000 86 D40 -0.05366 0.11655 0.000001000.00000 87 D41 0.01414 -0.01650 0.000001000.00000 88 D42 -0.16858 0.16482 0.000001000.00000 RFO step: Lambda0=3.599867446D-06 Lambda=-7.86791925D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00505087 RMS(Int)= 0.00004121 Iteration 2 RMS(Cart)= 0.00003261 RMS(Int)= 0.00002864 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002864 ClnCor: largest displacement from symmetrization is 5.47D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61247 -0.00055 0.00000 -0.00013 -0.00013 2.61234 R2 4.00954 0.00152 0.00000 0.01773 0.01774 4.02728 R3 2.02979 -0.00001 0.00000 -0.00034 -0.00034 2.02945 R4 2.03038 -0.00003 0.00000 -0.00038 -0.00038 2.03000 R5 2.61352 -0.00016 0.00000 -0.00340 -0.00341 2.61012 R6 2.03472 -0.00033 0.00000 0.00000 0.00000 2.03472 R7 4.00691 0.00085 0.00000 0.03574 0.03574 4.04265 R8 2.02995 -0.00002 0.00000 -0.00060 -0.00060 2.02935 R9 2.03059 -0.00007 0.00000 -0.00082 -0.00082 2.02977 R10 2.61352 -0.00016 0.00000 -0.00340 -0.00341 2.61012 R11 2.03059 -0.00007 0.00000 -0.00082 -0.00082 2.02977 R12 2.02995 -0.00002 0.00000 -0.00060 -0.00060 2.02935 R13 2.61247 -0.00055 0.00000 -0.00013 -0.00013 2.61234 R14 2.03472 -0.00033 0.00000 0.00000 0.00000 2.03472 R15 2.03038 -0.00003 0.00000 -0.00038 -0.00038 2.03000 R16 2.02979 -0.00001 0.00000 -0.00034 -0.00034 2.02945 A1 1.80931 -0.00014 0.00000 -0.00248 -0.00246 1.80685 A2 2.08733 -0.00003 0.00000 0.00081 0.00081 2.08814 A3 2.07156 0.00004 0.00000 0.00081 0.00079 2.07236 A4 1.76565 0.00019 0.00000 0.00044 0.00044 1.76609 A5 1.60026 -0.00014 0.00000 -0.00360 -0.00361 1.59665 A6 1.99913 0.00004 0.00000 0.00133 0.00133 2.00046 A7 2.11731 0.00066 0.00000 0.00398 0.00393 2.12124 A8 2.05210 -0.00036 0.00000 0.00079 0.00072 2.05282 A9 2.05081 -0.00029 0.00000 0.00180 0.00174 2.05255 A10 1.80973 -0.00004 0.00000 -0.00572 -0.00570 1.80403 A11 2.08519 -0.00002 0.00000 0.00243 0.00236 2.08755 A12 2.07290 0.00001 0.00000 0.00457 0.00447 2.07737 A13 1.76135 0.00028 0.00000 -0.00439 -0.00439 1.75696 A14 1.60762 -0.00036 0.00000 -0.01114 -0.01112 1.59650 A15 1.99836 0.00007 0.00000 0.00418 0.00410 2.00245 A16 1.80973 -0.00004 0.00000 -0.00572 -0.00570 1.80403 A17 1.60762 -0.00036 0.00000 -0.01114 -0.01112 1.59650 A18 1.76135 0.00028 0.00000 -0.00439 -0.00439 1.75696 A19 2.07290 0.00001 0.00000 0.00457 0.00447 2.07737 A20 2.08519 -0.00002 0.00000 0.00243 0.00236 2.08755 A21 1.99836 0.00007 0.00000 0.00418 0.00410 2.00245 A22 2.11731 0.00066 0.00000 0.00398 0.00393 2.12124 A23 2.05081 -0.00029 0.00000 0.00180 0.00174 2.05255 A24 2.05210 -0.00036 0.00000 0.00079 0.00072 2.05282 A25 1.80931 -0.00014 0.00000 -0.00248 -0.00246 1.80685 A26 1.60026 -0.00014 0.00000 -0.00360 -0.00361 1.59665 A27 1.76565 0.00019 0.00000 0.00044 0.00044 1.76609 A28 2.07156 0.00004 0.00000 0.00081 0.00079 2.07236 A29 2.08733 -0.00003 0.00000 0.00081 0.00081 2.08814 A30 1.99913 0.00004 0.00000 0.00133 0.00133 2.00046 D1 1.12298 -0.00021 0.00000 0.00715 0.00716 1.13014 D2 -1.63552 -0.00017 0.00000 -0.01236 -0.01236 -1.64788 D3 3.06984 -0.00009 0.00000 0.00635 0.00635 3.07620 D4 0.31134 -0.00004 0.00000 -0.01317 -0.01317 0.29818 D5 -0.61624 0.00002 0.00000 0.01265 0.01265 -0.60359 D6 2.90845 0.00007 0.00000 -0.00687 -0.00687 2.90158 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09609 0.00002 0.00000 0.00067 0.00066 -2.09543 D9 2.17250 -0.00001 0.00000 0.00008 0.00008 2.17258 D10 -2.17250 0.00001 0.00000 -0.00008 -0.00008 -2.17258 D11 2.01459 0.00003 0.00000 0.00059 0.00058 2.01517 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09609 -0.00002 0.00000 -0.00067 -0.00066 2.09543 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01459 -0.00003 0.00000 -0.00059 -0.00058 -2.01517 D16 -1.12320 0.00017 0.00000 -0.00551 -0.00552 -1.12871 D17 -3.06395 -0.00015 0.00000 0.00280 0.00281 -3.06114 D18 0.62550 -0.00028 0.00000 -0.02065 -0.02068 0.60482 D19 1.63558 0.00011 0.00000 0.01378 0.01379 1.64936 D20 -0.30518 -0.00021 0.00000 0.02209 0.02212 -0.28307 D21 -2.89891 -0.00035 0.00000 -0.00136 -0.00138 -2.90029 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09978 -0.00011 0.00000 0.00034 0.00035 2.10013 D24 -2.16846 -0.00008 0.00000 0.00147 0.00149 -2.16697 D25 2.16846 0.00008 0.00000 -0.00147 -0.00149 2.16697 D26 -2.01495 -0.00003 0.00000 -0.00114 -0.00113 -2.01608 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09978 0.00011 0.00000 -0.00034 -0.00035 -2.10013 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01495 0.00003 0.00000 0.00114 0.00113 2.01608 D31 1.12320 -0.00017 0.00000 0.00551 0.00552 1.12871 D32 -1.63558 -0.00011 0.00000 -0.01378 -0.01379 -1.64936 D33 -0.62550 0.00028 0.00000 0.02065 0.02068 -0.60482 D34 2.89891 0.00035 0.00000 0.00136 0.00138 2.90029 D35 3.06395 0.00015 0.00000 -0.00280 -0.00281 3.06114 D36 0.30518 0.00021 0.00000 -0.02209 -0.02212 0.28307 D37 -1.12298 0.00021 0.00000 -0.00715 -0.00716 -1.13014 D38 0.61624 -0.00002 0.00000 -0.01265 -0.01265 0.60359 D39 -3.06984 0.00009 0.00000 -0.00635 -0.00635 -3.07620 D40 1.63552 0.00017 0.00000 0.01236 0.01236 1.64788 D41 -2.90845 -0.00007 0.00000 0.00687 0.00687 -2.90158 D42 -0.31134 0.00004 0.00000 0.01317 0.01317 -0.29818 Item Value Threshold Converged? Maximum Force 0.001515 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.018575 0.001800 NO RMS Displacement 0.005061 0.001200 NO Predicted change in Energy=-3.779147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870904 -2.360787 1.563251 2 6 0 -0.590360 -1.051544 1.907031 3 6 0 -0.658956 -0.030448 0.979449 4 6 0 0.887038 -0.523983 -0.414405 5 6 0 1.417029 -1.692373 0.097188 6 6 0 0.669213 -2.852446 0.174696 7 1 0 -0.749737 -3.139216 2.293123 8 1 0 0.000324 -0.883301 2.791413 9 1 0 2.279677 -1.610950 0.736369 10 1 0 -0.051550 -3.054761 -0.595715 11 1 0 1.091591 -3.727033 0.632998 12 1 0 -1.631796 -2.550291 0.829020 13 1 0 -0.363163 0.962790 1.260903 14 1 0 -1.406091 -0.075516 0.209085 15 1 0 0.179797 -0.581787 -1.220738 16 1 0 1.470112 0.377544 -0.391961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382392 0.000000 3 C 2.411686 1.381214 0.000000 4 C 3.221077 2.801802 2.139277 0.000000 5 C 2.798349 2.777734 2.801802 1.381214 0.000000 6 C 2.131144 2.798349 3.221077 2.411686 1.382392 7 H 1.073939 2.129048 3.376155 4.104776 3.407398 8 H 2.109593 1.076728 2.108370 3.345541 3.149682 9 H 3.342477 3.149682 3.345541 2.108370 1.076728 10 H 2.411240 3.250682 3.463604 2.705301 2.119656 11 H 2.565811 3.407398 4.104776 3.376155 2.129048 12 H 1.074227 2.119656 2.705301 3.463604 3.250682 13 H 3.375704 2.127590 1.073886 2.565181 3.401941 14 H 2.709733 2.121573 1.074105 2.418327 3.255265 15 H 3.466902 3.255265 2.418327 1.074105 2.121573 16 H 4.098984 3.401941 2.565181 1.073886 2.127590 6 7 8 9 10 6 C 0.000000 7 H 2.565811 0.000000 8 H 3.342477 2.428999 0.000000 9 H 2.109593 3.733153 3.154065 0.000000 10 H 1.074227 2.973211 4.023750 3.048550 0.000000 11 H 1.073939 2.547947 3.733153 2.428999 1.807888 12 H 2.411240 1.807888 3.048550 4.023750 2.186672 13 H 4.098984 4.247514 2.425415 3.726107 4.436761 14 H 3.466902 3.763014 3.049416 4.027465 3.370220 15 H 2.709733 4.444288 4.027465 3.049416 2.561205 16 H 3.375704 4.950253 3.726107 2.425415 3.760012 11 12 13 14 15 11 H 0.000000 12 H 2.973211 0.000000 13 H 4.950253 3.760012 0.000000 14 H 4.444288 2.561205 1.808895 0.000000 15 H 3.763014 3.370220 2.973056 2.194480 0.000000 16 H 4.247514 4.436761 2.536802 2.973056 1.808895 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 0.178664 1.206043 1.065572 2 6 0 -0.414727 0.000069 1.388867 3 6 0 0.178664 -1.205639 1.069638 4 6 0 0.178664 -1.205639 -1.069638 5 6 0 -0.414727 0.000069 -1.388867 6 6 0 0.178664 1.206043 -1.065572 7 1 0 -0.337247 2.124602 1.273974 8 1 0 -1.474886 -0.000009 1.577033 9 1 0 -1.474886 -0.000009 -1.577033 10 1 0 1.250097 1.278335 -1.093336 11 1 0 -0.337247 2.124602 -1.273974 12 1 0 1.250097 1.278335 1.093336 13 1 0 -0.343207 -2.122904 1.268401 14 1 0 1.249634 -1.282867 1.097240 15 1 0 1.249634 -1.282867 -1.097240 16 1 0 -0.343207 -2.122904 -1.268401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369635 3.7666705 2.3843571 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 228.9263900124 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) = -231.602775617 A.U. after 13 cycles Convg = 0.3805D-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 0.000445465 -0.000469103 -0.000236823 2 6 -0.001282591 0.001094589 -0.000051589 3 6 0.000085385 -0.000047096 0.001537953 4 6 0.001428816 -0.000475966 0.000326729 5 6 0.000373487 0.000565911 -0.001544693 6 6 -0.000399267 -0.000199435 0.000524779 7 1 -0.000052330 0.000038604 0.000122124 8 1 0.000446965 -0.000237597 -0.000717238 9 1 -0.000774555 0.000152355 0.000384074 10 1 0.000027561 -0.000048185 -0.000097441 11 1 0.000130207 -0.000019669 -0.000042451 12 1 -0.000109056 -0.000004573 0.000025731 13 1 -0.000506983 0.000152709 0.000193866 14 1 0.000189891 -0.000277491 -0.000167851 15 1 -0.000259048 -0.000134174 0.000236909 16 1 0.000256052 -0.000090878 -0.000494079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544693 RMS 0.000538391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001203379 RMS 0.000261060 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 --- -0.22822 0.00584 0.01237 0.01398 0.01726 Eigenvalues --- 0.01976 0.04086 0.04729 0.05265 0.06061 Eigenvalues --- 0.06261 0.06383 0.06419 0.06603 0.07109 Eigenvalues --- 0.07860 0.07934 0.08183 0.08283 0.08677 Eigenvalues --- 0.09796 0.10020 0.15011 0.15025 0.15679 Eigenvalues --- 0.15925 0.19243 0.26447 0.34428 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34464 Eigenvalues --- 0.34505 0.34598 0.36311 0.38508 0.40697 Eigenvalues --- 0.41429 0.450091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61284 -0.53981 -0.17834 -0.17834 0.17193 R10 D42 D4 D17 D35 1 0.17193 0.13888 -0.13888 -0.11532 0.11532 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05276 -0.17834 -0.00108 -0.22822 2 R2 -0.57400 0.61284 0.00000 0.00584 3 R3 0.00414 0.00385 0.00023 0.01237 4 R4 0.00306 0.00315 0.00000 0.01398 5 R5 -0.05243 0.17193 -0.00052 0.01726 6 R6 0.00007 -0.02097 0.00000 0.01976 7 R7 0.57691 -0.53981 0.00000 0.04086 8 R8 -0.00396 0.00617 -0.00035 0.04729 9 R9 -0.00289 0.00253 0.00000 0.05265 10 R10 -0.05243 0.17193 0.00001 0.06061 11 R11 -0.00289 0.00253 0.00000 0.06261 12 R12 -0.00396 0.00617 0.00012 0.06383 13 R13 0.05276 -0.17834 0.00000 0.06419 14 R14 0.00007 -0.02097 0.00000 0.06603 15 R15 0.00306 0.00315 -0.00023 0.07109 16 R16 0.00414 0.00385 0.00000 0.07860 17 A1 0.10754 -0.11483 0.00012 0.07934 18 A2 -0.05221 0.04485 -0.00015 0.08183 19 A3 -0.02282 0.03068 0.00000 0.08283 20 A4 0.05125 -0.00617 0.00000 0.08677 21 A5 0.01005 -0.05711 -0.00009 0.09796 22 A6 -0.01337 0.01726 0.00003 0.10020 23 A7 0.00022 0.05064 0.00000 0.15011 24 A8 -0.00667 -0.02498 -0.00006 0.15025 25 A9 0.00673 -0.01457 0.00032 0.15679 26 A10 -0.10941 0.08003 0.00000 0.15925 27 A11 0.05089 -0.03652 0.00000 0.19243 28 A12 0.02207 -0.01049 0.00107 0.26447 29 A13 -0.05097 0.01532 0.00002 0.34428 30 A14 -0.00765 -0.00069 0.00000 0.34436 31 A15 0.01286 -0.00134 0.00000 0.34436 32 A16 -0.10941 0.08003 0.00003 0.34440 33 A17 -0.00765 -0.00069 0.00000 0.34441 34 A18 -0.05097 0.01532 0.00000 0.34441 35 A19 0.02207 -0.01049 0.00009 0.34464 36 A20 0.05089 -0.03652 0.00009 0.34505 37 A21 0.01286 -0.00134 0.00000 0.34598 38 A22 0.00022 0.05064 -0.00064 0.36311 39 A23 0.00673 -0.01457 0.00000 0.38508 40 A24 -0.00667 -0.02498 0.00000 0.40697 41 A25 0.10754 -0.11483 0.00088 0.41429 42 A26 0.01005 -0.05711 -0.00134 0.45009 43 A27 0.05125 -0.00617 0.000001000.00000 44 A28 -0.02282 0.03068 0.000001000.00000 45 A29 -0.05221 0.04485 0.000001000.00000 46 A30 -0.01337 0.01726 0.000001000.00000 47 D1 0.05674 -0.04107 0.000001000.00000 48 D2 0.05455 -0.07172 0.000001000.00000 49 D3 0.17145 -0.10823 0.000001000.00000 50 D4 0.16926 -0.13888 0.000001000.00000 51 D5 -0.01159 0.08490 0.000001000.00000 52 D6 -0.01378 0.05425 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00266 0.00416 0.000001000.00000 55 D9 0.00778 0.00041 0.000001000.00000 56 D10 -0.00778 -0.00041 0.000001000.00000 57 D11 -0.00511 0.00375 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00266 -0.00416 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00511 -0.00375 0.000001000.00000 62 D16 0.05303 -0.05760 0.000001000.00000 63 D17 0.16879 -0.11532 0.000001000.00000 64 D18 -0.01454 -0.01378 0.000001000.00000 65 D19 0.05256 -0.02903 0.000001000.00000 66 D20 0.16831 -0.08675 0.000001000.00000 67 D21 -0.01502 0.01478 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00231 0.00238 0.000001000.00000 70 D24 0.00776 0.00266 0.000001000.00000 71 D25 -0.00776 -0.00266 0.000001000.00000 72 D26 -0.00545 -0.00028 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00231 -0.00238 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00545 0.00028 0.000001000.00000 77 D31 -0.05303 0.05760 0.000001000.00000 78 D32 -0.05256 0.02903 0.000001000.00000 79 D33 0.01454 0.01378 0.000001000.00000 80 D34 0.01502 -0.01478 0.000001000.00000 81 D35 -0.16879 0.11532 0.000001000.00000 82 D36 -0.16831 0.08675 0.000001000.00000 83 D37 -0.05674 0.04107 0.000001000.00000 84 D38 0.01159 -0.08490 0.000001000.00000 85 D39 -0.17145 0.10823 0.000001000.00000 86 D40 -0.05455 0.07172 0.000001000.00000 87 D41 0.01378 -0.05425 0.000001000.00000 88 D42 -0.16926 0.13888 0.000001000.00000 RFO step: Lambda0=5.147198917D-06 Lambda=-3.65232237D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00316633 RMS(Int)= 0.00001011 Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 ClnCor: largest displacement from symmetrization is 4.78D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61234 0.00035 0.00000 -0.00037 -0.00037 2.61198 R2 4.02728 -0.00012 0.00000 0.00909 0.00909 4.03637 R3 2.02945 0.00005 0.00000 0.00003 0.00003 2.02948 R4 2.03000 0.00006 0.00000 0.00012 0.00012 2.03012 R5 2.61012 -0.00089 0.00000 -0.00098 -0.00098 2.60913 R6 2.03472 -0.00038 0.00000 -0.00059 -0.00059 2.03413 R7 4.04265 0.00120 0.00000 0.00827 0.00827 4.05092 R8 2.02935 0.00005 0.00000 -0.00001 -0.00001 2.02934 R9 2.02977 0.00000 0.00000 -0.00014 -0.00014 2.02962 R10 2.61012 -0.00089 0.00000 -0.00098 -0.00098 2.60913 R11 2.02977 0.00000 0.00000 -0.00014 -0.00014 2.02962 R12 2.02935 0.00005 0.00000 -0.00001 -0.00001 2.02934 R13 2.61234 0.00035 0.00000 -0.00037 -0.00037 2.61198 R14 2.03472 -0.00038 0.00000 -0.00059 -0.00059 2.03413 R15 2.03000 0.00006 0.00000 0.00012 0.00012 2.03012 R16 2.02945 0.00005 0.00000 0.00003 0.00003 2.02948 A1 1.80685 0.00004 0.00000 -0.00277 -0.00277 1.80407 A2 2.08814 -0.00008 0.00000 0.00092 0.00091 2.08905 A3 2.07236 0.00000 0.00000 0.00091 0.00091 2.07327 A4 1.76609 0.00006 0.00000 -0.00310 -0.00310 1.76299 A5 1.59665 0.00004 0.00000 -0.00019 -0.00019 1.59646 A6 2.00046 0.00001 0.00000 0.00139 0.00138 2.00184 A7 2.12124 0.00046 0.00000 0.00093 0.00093 2.12217 A8 2.05282 -0.00024 0.00000 -0.00093 -0.00093 2.05189 A9 2.05255 -0.00029 0.00000 -0.00058 -0.00058 2.05197 A10 1.80403 -0.00011 0.00000 -0.00256 -0.00256 1.80147 A11 2.08755 0.00002 0.00000 0.00166 0.00165 2.08921 A12 2.07737 -0.00009 0.00000 -0.00018 -0.00019 2.07719 A13 1.75696 0.00038 0.00000 0.00020 0.00020 1.75716 A14 1.59650 -0.00017 0.00000 -0.00295 -0.00295 1.59355 A15 2.00245 0.00002 0.00000 0.00116 0.00116 2.00361 A16 1.80403 -0.00011 0.00000 -0.00256 -0.00256 1.80147 A17 1.59650 -0.00017 0.00000 -0.00295 -0.00295 1.59355 A18 1.75696 0.00038 0.00000 0.00020 0.00020 1.75716 A19 2.07737 -0.00009 0.00000 -0.00018 -0.00019 2.07719 A20 2.08755 0.00002 0.00000 0.00166 0.00165 2.08921 A21 2.00245 0.00002 0.00000 0.00116 0.00116 2.00361 A22 2.12124 0.00046 0.00000 0.00093 0.00093 2.12217 A23 2.05255 -0.00029 0.00000 -0.00058 -0.00058 2.05197 A24 2.05282 -0.00024 0.00000 -0.00093 -0.00093 2.05189 A25 1.80685 0.00004 0.00000 -0.00277 -0.00277 1.80407 A26 1.59665 0.00004 0.00000 -0.00019 -0.00019 1.59646 A27 1.76609 0.00006 0.00000 -0.00310 -0.00310 1.76299 A28 2.07236 0.00000 0.00000 0.00091 0.00091 2.07327 A29 2.08814 -0.00008 0.00000 0.00092 0.00091 2.08905 A30 2.00046 0.00001 0.00000 0.00139 0.00138 2.00184 D1 1.13014 -0.00014 0.00000 0.00500 0.00500 1.13514 D2 -1.64788 0.00016 0.00000 0.00693 0.00693 -1.64095 D3 3.07620 -0.00008 0.00000 -0.00038 -0.00039 3.07581 D4 0.29818 0.00022 0.00000 0.00155 0.00155 0.29972 D5 -0.60359 -0.00022 0.00000 0.00657 0.00657 -0.59702 D6 2.90158 0.00008 0.00000 0.00850 0.00850 2.91008 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09543 -0.00002 0.00000 -0.00043 -0.00043 -2.09585 D9 2.17258 -0.00005 0.00000 -0.00143 -0.00142 2.17116 D10 -2.17258 0.00005 0.00000 0.00143 0.00142 -2.17116 D11 2.01517 0.00003 0.00000 0.00100 0.00100 2.01617 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09543 0.00002 0.00000 0.00043 0.00043 2.09585 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01517 -0.00003 0.00000 -0.00100 -0.00100 -2.01617 D16 -1.12871 0.00022 0.00000 -0.00511 -0.00511 -1.13382 D17 -3.06114 -0.00019 0.00000 -0.00434 -0.00434 -3.06548 D18 0.60482 -0.00008 0.00000 -0.01021 -0.01021 0.59461 D19 1.64936 -0.00007 0.00000 -0.00711 -0.00711 1.64225 D20 -0.28307 -0.00047 0.00000 -0.00635 -0.00634 -0.28941 D21 -2.90029 -0.00036 0.00000 -0.01221 -0.01221 -2.91250 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10013 -0.00016 0.00000 -0.00147 -0.00147 2.09867 D24 -2.16697 -0.00013 0.00000 -0.00091 -0.00091 -2.16788 D25 2.16697 0.00013 0.00000 0.00091 0.00091 2.16788 D26 -2.01608 -0.00003 0.00000 -0.00056 -0.00056 -2.01664 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10013 0.00016 0.00000 0.00147 0.00147 -2.09867 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01608 0.00003 0.00000 0.00056 0.00056 2.01664 D31 1.12871 -0.00022 0.00000 0.00511 0.00511 1.13382 D32 -1.64936 0.00007 0.00000 0.00711 0.00711 -1.64225 D33 -0.60482 0.00008 0.00000 0.01021 0.01021 -0.59461 D34 2.90029 0.00036 0.00000 0.01221 0.01221 2.91250 D35 3.06114 0.00019 0.00000 0.00434 0.00434 3.06548 D36 0.28307 0.00047 0.00000 0.00635 0.00634 0.28941 D37 -1.13014 0.00014 0.00000 -0.00500 -0.00500 -1.13514 D38 0.60359 0.00022 0.00000 -0.00657 -0.00657 0.59702 D39 -3.07620 0.00008 0.00000 0.00038 0.00039 -3.07581 D40 1.64788 -0.00016 0.00000 -0.00693 -0.00693 1.64095 D41 -2.90158 -0.00008 0.00000 -0.00850 -0.00850 -2.91008 D42 -0.29818 -0.00022 0.00000 -0.00155 -0.00155 -0.29972 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.015104 0.001800 NO RMS Displacement 0.003166 0.001200 NO Predicted change in Energy=-1.570831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873185 -2.360131 1.564182 2 6 0 -0.588786 -1.051592 1.906694 3 6 0 -0.660380 -0.029718 0.980970 4 6 0 0.888776 -0.524263 -0.415736 5 6 0 1.416625 -1.691789 0.098634 6 6 0 0.670410 -2.852900 0.172491 7 1 0 -0.749278 -3.139636 2.292466 8 1 0 0.008317 -0.885583 2.786797 9 1 0 2.274214 -1.608936 0.743885 10 1 0 -0.050514 -3.054480 -0.598052 11 1 0 1.090812 -3.727057 0.633457 12 1 0 -1.633949 -2.548993 0.829559 13 1 0 -0.365521 0.964047 1.261520 14 1 0 -1.405503 -0.077474 0.208925 15 1 0 0.178968 -0.583293 -1.219619 16 1 0 1.471217 0.377697 -0.394466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382198 0.000000 3 C 2.411689 1.380694 0.000000 4 C 3.224127 2.802667 2.143653 0.000000 5 C 2.799597 2.774997 2.802667 1.380694 0.000000 6 C 2.135956 2.799597 3.224127 2.411689 1.382198 7 H 1.073954 2.129438 3.376317 4.105819 3.405921 8 H 2.108583 1.076416 2.107291 3.340955 3.139988 9 H 3.338158 3.139988 3.340955 2.107291 1.076416 10 H 2.415402 3.251931 3.466184 2.705089 2.120094 11 H 2.567493 3.405921 4.105819 3.376317 2.129438 12 H 1.074292 2.120094 2.705089 3.466184 3.251931 13 H 3.376312 2.128121 1.073881 2.569341 3.403206 14 H 2.707509 2.120932 1.074031 2.419409 3.253088 15 H 3.466083 3.253088 2.419409 1.074031 2.120932 16 H 4.102221 3.403206 2.569341 1.073881 2.128121 6 7 8 9 10 6 C 0.000000 7 H 2.567493 0.000000 8 H 3.338158 2.428800 0.000000 9 H 2.108583 3.725942 3.135445 0.000000 10 H 1.074292 2.974998 4.020545 3.048730 0.000000 11 H 1.073954 2.546234 3.725942 2.428800 1.808756 12 H 2.415402 1.808756 3.048730 4.020545 2.191086 13 H 4.102221 4.248569 2.426388 3.722417 4.439122 14 H 3.466083 3.761463 3.049156 4.021427 3.368943 15 H 2.707509 4.441990 4.021427 3.049156 2.558471 16 H 3.376312 4.951952 3.722417 2.426388 3.759914 11 12 13 14 15 11 H 0.000000 12 H 2.974998 0.000000 13 H 4.951952 3.759914 0.000000 14 H 4.441990 2.558471 1.809499 0.000000 15 H 3.761463 3.368943 2.974354 2.192519 0.000000 16 H 4.248569 4.439122 2.541594 2.974354 1.809499 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 0.179019 1.206043 1.067978 2 6 0 -0.415511 -0.000155 1.387498 3 6 0 0.179019 -1.205643 1.071826 4 6 0 0.179019 -1.205643 -1.071826 5 6 0 -0.415511 -0.000155 -1.387498 6 6 0 0.179019 1.206043 -1.067978 7 1 0 -0.337891 2.124792 1.273117 8 1 0 -1.476733 -0.000136 1.567723 9 1 0 -1.476733 -0.000136 -1.567723 10 1 0 1.250539 1.278061 -1.095543 11 1 0 -0.337891 2.124792 -1.273117 12 1 0 1.250539 1.278061 1.095543 13 1 0 -0.341237 -2.123775 1.270797 14 1 0 1.250165 -1.280411 1.096260 15 1 0 1.250165 -1.280411 -1.096260 16 1 0 -0.341237 -2.123775 -1.270797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357041 3.7628996 2.3833011 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 228.8925152348 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) = -231.602793847 A.U. after 11 cycles Convg = 0.1878D-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 0.000911899 -0.000560438 -0.000620943 2 6 -0.001329518 0.000919870 -0.000056047 3 6 0.000214154 -0.000124750 0.001169859 4 6 0.001050550 -0.000391757 0.000415772 5 6 0.000313118 0.000395483 -0.001537033 6 6 -0.000812214 -0.000010040 0.000933502 7 1 -0.000157625 0.000119467 0.000112087 8 1 0.000245643 -0.000101094 -0.000308923 9 1 -0.000335561 0.000084446 0.000215085 10 1 0.000170177 -0.000102651 -0.000104202 11 1 0.000152406 0.000020494 -0.000167434 12 1 -0.000139931 -0.000003654 0.000175389 13 1 -0.000396773 0.000058882 0.000155384 14 1 -0.000022491 -0.000092914 -0.000018555 15 1 -0.000047454 -0.000084945 0.000003952 16 1 0.000183622 -0.000126401 -0.000367895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537033 RMS 0.000501693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001186601 RMS 0.000223911 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 --- -0.22797 0.00584 0.01404 0.01607 0.01795 Eigenvalues --- 0.01978 0.04075 0.04508 0.05259 0.06058 Eigenvalues --- 0.06271 0.06301 0.06410 0.06586 0.07131 Eigenvalues --- 0.07862 0.07923 0.08171 0.08278 0.08673 Eigenvalues --- 0.09757 0.10005 0.15003 0.15017 0.15489 Eigenvalues --- 0.15884 0.19227 0.25621 0.34426 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34464 Eigenvalues --- 0.34510 0.34598 0.36187 0.38508 0.40696 Eigenvalues --- 0.41368 0.446011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.58682 -0.57340 0.17735 0.17735 -0.17675 R10 D42 D4 D39 D3 1 -0.17675 -0.13978 0.13978 -0.11181 0.11181 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05276 0.17735 0.00125 -0.22797 2 R2 -0.57418 -0.57340 0.00000 0.00584 3 R3 0.00412 -0.00435 0.00000 0.01404 4 R4 0.00305 -0.00324 -0.00008 0.01607 5 R5 -0.05249 -0.17675 0.00007 0.01795 6 R6 0.00006 0.02029 0.00000 0.01978 7 R7 0.57656 0.58682 0.00000 0.04075 8 R8 -0.00398 -0.00695 -0.00011 0.04508 9 R9 -0.00290 -0.00320 0.00000 0.05259 10 R10 -0.05249 -0.17675 -0.00004 0.06058 11 R11 -0.00290 -0.00320 0.00000 0.06271 12 R12 -0.00398 -0.00695 0.00012 0.06301 13 R13 0.05276 0.17735 0.00000 0.06410 14 R14 0.00006 0.02029 0.00000 0.06586 15 R15 0.00305 -0.00324 -0.00010 0.07131 16 R16 0.00412 -0.00435 0.00000 0.07862 17 A1 0.10771 0.10404 0.00012 0.07923 18 A2 -0.05162 -0.04105 -0.00010 0.08171 19 A3 -0.02248 -0.02704 0.00000 0.08278 20 A4 0.05114 -0.00422 0.00000 0.08673 21 A5 0.00981 0.05555 0.00001 0.09757 22 A6 -0.01311 -0.01160 0.00004 0.10005 23 A7 0.00016 -0.04731 0.00000 0.15003 24 A8 -0.00669 0.02282 0.00000 0.15017 25 A9 0.00676 0.01424 -0.00059 0.15489 26 A10 -0.10924 -0.09225 0.00000 0.15884 27 A11 0.05062 0.04211 0.00000 0.19227 28 A12 0.02161 0.01228 0.00101 0.25621 29 A13 -0.05080 -0.01750 0.00001 0.34426 30 A14 -0.00787 -0.01095 0.00000 0.34436 31 A15 0.01259 0.00642 0.00000 0.34436 32 A16 -0.10924 -0.09225 -0.00001 0.34439 33 A17 -0.00787 -0.01095 0.00000 0.34441 34 A18 -0.05080 -0.01750 0.00000 0.34441 35 A19 0.02161 0.01228 -0.00006 0.34464 36 A20 0.05062 0.04211 0.00000 0.34510 37 A21 0.01259 0.00642 0.00000 0.34598 38 A22 0.00016 -0.04731 -0.00034 0.36187 39 A23 0.00676 0.01424 0.00000 0.38508 40 A24 -0.00669 0.02282 0.00000 0.40696 41 A25 0.10771 0.10404 0.00065 0.41368 42 A26 0.00981 0.05555 -0.00093 0.44601 43 A27 0.05114 -0.00422 0.000001000.00000 44 A28 -0.02248 -0.02704 0.000001000.00000 45 A29 -0.05162 -0.04105 0.000001000.00000 46 A30 -0.01311 -0.01160 0.000001000.00000 47 D1 0.05647 0.06339 0.000001000.00000 48 D2 0.05442 0.09135 0.000001000.00000 49 D3 0.17141 0.11181 0.000001000.00000 50 D4 0.16935 0.13978 0.000001000.00000 51 D5 -0.01189 -0.05561 0.000001000.00000 52 D6 -0.01394 -0.02765 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00255 -0.00532 0.000001000.00000 55 D9 0.00756 -0.00556 0.000001000.00000 56 D10 -0.00756 0.00556 0.000001000.00000 57 D11 -0.00501 0.00024 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00255 0.00532 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00501 -0.00024 0.000001000.00000 62 D16 0.05343 0.03614 0.000001000.00000 63 D17 0.16921 0.10266 0.000001000.00000 64 D18 -0.01430 -0.02813 0.000001000.00000 65 D19 0.05280 0.00988 0.000001000.00000 66 D20 0.16858 0.07641 0.000001000.00000 67 D21 -0.01493 -0.05438 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00240 -0.00541 0.000001000.00000 70 D24 0.00771 -0.00326 0.000001000.00000 71 D25 -0.00771 0.00326 0.000001000.00000 72 D26 -0.00530 -0.00215 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00240 0.00541 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00530 0.00215 0.000001000.00000 77 D31 -0.05343 -0.03614 0.000001000.00000 78 D32 -0.05280 -0.00988 0.000001000.00000 79 D33 0.01430 0.02813 0.000001000.00000 80 D34 0.01493 0.05438 0.000001000.00000 81 D35 -0.16921 -0.10266 0.000001000.00000 82 D36 -0.16858 -0.07640 0.000001000.00000 83 D37 -0.05647 -0.06339 0.000001000.00000 84 D38 0.01189 0.05561 0.000001000.00000 85 D39 -0.17141 -0.11181 0.000001000.00000 86 D40 -0.05442 -0.09135 0.000001000.00000 87 D41 0.01394 0.02765 0.000001000.00000 88 D42 -0.16935 -0.13978 0.000001000.00000 RFO step: Lambda0=6.809300000D-06 Lambda=-1.12296166D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094991 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 1.94D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61198 0.00032 0.00000 -0.00072 -0.00072 2.61125 R2 4.03637 -0.00025 0.00000 0.00533 0.00533 4.04170 R3 2.02948 -0.00003 0.00000 -0.00008 -0.00008 2.02940 R4 2.03012 -0.00002 0.00000 -0.00004 -0.00004 2.03008 R5 2.60913 -0.00071 0.00000 0.00024 0.00024 2.60938 R6 2.03413 -0.00013 0.00000 -0.00005 -0.00005 2.03409 R7 4.05092 0.00119 0.00000 -0.00003 -0.00003 4.05088 R8 2.02934 -0.00001 0.00000 0.00000 0.00000 2.02934 R9 2.02962 0.00003 0.00000 0.00016 0.00016 2.02979 R10 2.60913 -0.00071 0.00000 0.00024 0.00024 2.60938 R11 2.02962 0.00003 0.00000 0.00016 0.00016 2.02979 R12 2.02934 -0.00001 0.00000 0.00000 0.00000 2.02934 R13 2.61198 0.00032 0.00000 -0.00072 -0.00072 2.61125 R14 2.03413 -0.00013 0.00000 -0.00005 -0.00005 2.03409 R15 2.03012 -0.00002 0.00000 -0.00004 -0.00004 2.03008 R16 2.02948 -0.00003 0.00000 -0.00008 -0.00008 2.02940 A1 1.80407 0.00014 0.00000 -0.00046 -0.00046 1.80361 A2 2.08905 -0.00013 0.00000 -0.00014 -0.00014 2.08891 A3 2.07327 -0.00001 0.00000 0.00068 0.00068 2.07395 A4 1.76299 0.00014 0.00000 -0.00038 -0.00038 1.76261 A5 1.59646 0.00002 0.00000 -0.00088 -0.00088 1.59558 A6 2.00184 -0.00001 0.00000 0.00036 0.00036 2.00220 A7 2.12217 0.00030 0.00000 0.00087 0.00087 2.12304 A8 2.05189 -0.00017 0.00000 -0.00068 -0.00068 2.05121 A9 2.05197 -0.00020 0.00000 -0.00064 -0.00064 2.05132 A10 1.80147 -0.00005 0.00000 0.00051 0.00051 1.80198 A11 2.08921 -0.00003 0.00000 -0.00013 -0.00014 2.08907 A12 2.07719 -0.00007 0.00000 -0.00075 -0.00075 2.07644 A13 1.75716 0.00036 0.00000 0.00217 0.00217 1.75933 A14 1.59355 -0.00009 0.00000 -0.00033 -0.00033 1.59322 A15 2.00361 -0.00001 0.00000 -0.00033 -0.00033 2.00329 A16 1.80147 -0.00005 0.00000 0.00051 0.00051 1.80198 A17 1.59355 -0.00009 0.00000 -0.00033 -0.00033 1.59322 A18 1.75716 0.00036 0.00000 0.00217 0.00217 1.75933 A19 2.07719 -0.00007 0.00000 -0.00075 -0.00075 2.07644 A20 2.08921 -0.00003 0.00000 -0.00013 -0.00014 2.08907 A21 2.00361 -0.00001 0.00000 -0.00033 -0.00033 2.00329 A22 2.12217 0.00030 0.00000 0.00087 0.00087 2.12304 A23 2.05197 -0.00020 0.00000 -0.00064 -0.00064 2.05132 A24 2.05189 -0.00017 0.00000 -0.00068 -0.00068 2.05121 A25 1.80407 0.00014 0.00000 -0.00046 -0.00046 1.80361 A26 1.59646 0.00002 0.00000 -0.00088 -0.00088 1.59558 A27 1.76299 0.00014 0.00000 -0.00038 -0.00038 1.76261 A28 2.07327 -0.00001 0.00000 0.00068 0.00068 2.07395 A29 2.08905 -0.00013 0.00000 -0.00014 -0.00014 2.08891 A30 2.00184 -0.00001 0.00000 0.00036 0.00036 2.00220 D1 1.13514 -0.00021 0.00000 -0.00077 -0.00077 1.13437 D2 -1.64095 0.00005 0.00000 0.00079 0.00079 -1.64016 D3 3.07581 0.00000 0.00000 -0.00164 -0.00164 3.07417 D4 0.29972 0.00025 0.00000 -0.00008 -0.00008 0.29964 D5 -0.59702 -0.00031 0.00000 0.00033 0.00033 -0.59669 D6 2.91008 -0.00006 0.00000 0.00188 0.00188 2.91196 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09585 -0.00002 0.00000 -0.00038 -0.00038 -2.09623 D9 2.17116 -0.00003 0.00000 -0.00050 -0.00050 2.17066 D10 -2.17116 0.00003 0.00000 0.00050 0.00050 -2.17066 D11 2.01617 0.00001 0.00000 0.00012 0.00012 2.01629 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09585 0.00002 0.00000 0.00038 0.00038 2.09623 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01617 -0.00001 0.00000 -0.00012 -0.00012 -2.01629 D16 -1.13382 0.00030 0.00000 0.00028 0.00028 -1.13354 D17 -3.06548 -0.00009 0.00000 -0.00271 -0.00271 -3.06819 D18 0.59461 0.00014 0.00000 -0.00005 -0.00005 0.59456 D19 1.64225 0.00005 0.00000 -0.00129 -0.00129 1.64097 D20 -0.28941 -0.00034 0.00000 -0.00427 -0.00427 -0.29368 D21 -2.91250 -0.00011 0.00000 -0.00161 -0.00162 -2.91412 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09867 -0.00011 0.00000 -0.00079 -0.00079 2.09788 D24 -2.16788 -0.00010 0.00000 -0.00094 -0.00094 -2.16882 D25 2.16788 0.00010 0.00000 0.00094 0.00094 2.16882 D26 -2.01664 -0.00001 0.00000 0.00015 0.00016 -2.01649 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09867 0.00011 0.00000 0.00079 0.00079 -2.09788 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01664 0.00001 0.00000 -0.00015 -0.00016 2.01649 D31 1.13382 -0.00030 0.00000 -0.00028 -0.00028 1.13354 D32 -1.64225 -0.00005 0.00000 0.00129 0.00129 -1.64097 D33 -0.59461 -0.00014 0.00000 0.00005 0.00005 -0.59456 D34 2.91250 0.00011 0.00000 0.00161 0.00162 2.91412 D35 3.06548 0.00009 0.00000 0.00271 0.00271 3.06819 D36 0.28941 0.00034 0.00000 0.00427 0.00427 0.29368 D37 -1.13514 0.00021 0.00000 0.00077 0.00077 -1.13437 D38 0.59702 0.00031 0.00000 -0.00033 -0.00033 0.59669 D39 -3.07581 0.00000 0.00000 0.00164 0.00164 -3.07417 D40 1.64095 -0.00005 0.00000 -0.00079 -0.00079 1.64016 D41 -2.91008 0.00006 0.00000 -0.00188 -0.00188 -2.91196 D42 -0.29972 -0.00025 0.00000 0.00008 0.00008 -0.29964 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.003129 0.001800 NO RMS Displacement 0.000950 0.001200 YES Predicted change in Energy=-2.210619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874312 -2.359836 1.564991 2 6 0 -0.589675 -1.051563 1.906772 3 6 0 -0.660080 -0.029336 0.981154 4 6 0 0.889064 -0.523877 -0.415540 5 6 0 1.416748 -1.692083 0.097799 6 6 0 0.671319 -2.853256 0.171463 7 1 0 -0.749595 -3.139011 2.293424 8 1 0 0.008290 -0.886031 2.786349 9 1 0 2.273643 -1.609211 0.743927 10 1 0 -0.050318 -3.055257 -0.598272 11 1 0 1.091938 -3.726892 0.633116 12 1 0 -1.634424 -2.549555 0.829944 13 1 0 -0.367164 0.964638 1.262991 14 1 0 -1.405020 -0.077207 0.208819 15 1 0 0.178935 -0.582860 -1.219260 16 1 0 1.472872 0.377235 -0.395969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381815 0.000000 3 C 2.412051 1.380823 0.000000 4 C 3.225328 2.803258 2.143636 0.000000 5 C 2.801339 2.776398 2.803258 1.380823 0.000000 6 C 2.138775 2.801339 3.225328 2.412051 1.381815 7 H 1.073910 2.128970 3.376409 4.106411 3.406965 8 H 2.107796 1.076392 2.106982 3.340511 3.140346 9 H 3.338743 3.140346 3.340511 2.106982 1.076392 10 H 2.417081 3.252836 3.467361 2.706236 2.120151 11 H 2.569703 3.406965 4.106411 3.376409 2.128970 12 H 1.074271 2.120151 2.706236 3.467361 3.252836 13 H 3.376468 2.128152 1.073880 2.571236 3.405611 14 H 2.707628 2.120661 1.074118 2.419124 3.253079 15 H 3.466847 3.253079 2.419124 1.074118 2.120661 16 H 4.104412 3.405611 2.571236 1.073880 2.128152 6 7 8 9 10 6 C 0.000000 7 H 2.569703 0.000000 8 H 3.338743 2.427608 0.000000 9 H 2.107796 3.725748 3.134693 0.000000 10 H 1.074271 2.976224 4.020527 3.048499 0.000000 11 H 1.073910 2.548229 3.725748 2.427608 1.808910 12 H 2.417081 1.808910 3.048499 4.020527 2.192014 13 H 4.104412 4.248292 2.426224 3.723975 4.441199 14 H 3.466847 3.761623 3.048820 4.020689 3.369777 15 H 2.707628 4.442412 4.020689 3.048820 2.559478 16 H 3.376468 4.953401 3.723975 2.426224 3.760723 11 12 13 14 15 11 H 0.000000 12 H 2.976224 0.000000 13 H 4.953401 3.760723 0.000000 14 H 4.442412 2.559478 1.809382 0.000000 15 H 3.761623 3.369777 2.975659 2.191805 0.000000 16 H 4.248292 4.441199 2.546159 2.975659 1.809382 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 0.178835 1.206154 1.069388 2 6 0 -0.415031 -0.000119 1.388199 3 6 0 0.178835 -1.205896 1.071818 4 6 0 0.178835 -1.205896 -1.071818 5 6 0 -0.415031 -0.000119 -1.388199 6 6 0 0.178835 1.206154 -1.069388 7 1 0 -0.338983 2.124431 1.274114 8 1 0 -1.476410 -0.000082 1.567347 9 1 0 -1.476410 -0.000082 -1.567347 10 1 0 1.250297 1.279078 -1.096007 11 1 0 -0.338983 2.124431 -1.274114 12 1 0 1.250297 1.279078 1.096007 13 1 0 -0.340832 -2.123860 1.273079 14 1 0 1.250095 -1.280400 1.095902 15 1 0 1.250095 -1.280400 -1.095902 16 1 0 -0.340832 -2.123860 -1.273079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353538 3.7595906 2.3815342 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 228.8542545328 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) = -231.602797322 A.U. after 10 cycles Convg = 0.1712D-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 0.000716255 -0.000401103 -0.000505132 2 6 -0.000952791 0.000605843 0.000051327 3 6 0.000226522 -0.000091587 0.000638059 4 6 0.000560251 -0.000198125 0.000337172 5 6 0.000292757 0.000208220 -0.001071648 6 6 -0.000641316 0.000032281 0.000718842 7 1 -0.000145807 0.000072748 0.000092178 8 1 0.000167767 -0.000061491 -0.000203500 9 1 -0.000219610 0.000062173 0.000145756 10 1 0.000134218 -0.000080020 -0.000070281 11 1 0.000117553 -0.000011325 -0.000145265 12 1 -0.000098841 -0.000005619 0.000139843 13 1 -0.000271024 0.000041272 0.000100237 14 1 -0.000038609 -0.000033477 0.000044494 15 1 0.000032457 -0.000056163 -0.000019578 16 1 0.000120220 -0.000083626 -0.000252505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071648 RMS 0.000347666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000746936 RMS 0.000145973 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 --- -0.18559 0.00584 0.00829 0.01404 0.01979 Eigenvalues --- 0.02799 0.04038 0.04072 0.05258 0.05878 Eigenvalues --- 0.06112 0.06275 0.06411 0.06586 0.07004 Eigenvalues --- 0.07677 0.07859 0.08109 0.08278 0.08676 Eigenvalues --- 0.09766 0.09980 0.12684 0.14998 0.15011 Eigenvalues --- 0.15883 0.19233 0.22202 0.34425 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34463 Eigenvalues --- 0.34515 0.34598 0.35808 0.38512 0.40376 Eigenvalues --- 0.40701 0.435361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.66767 -0.47327 -0.17420 -0.17420 0.16964 R1 D4 D42 D21 D34 1 0.16964 0.13524 -0.13524 -0.12922 0.12922 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05270 0.16964 0.00089 -0.18559 2 R2 -0.57468 -0.47327 0.00000 0.00584 3 R3 0.00410 -0.00621 -0.00021 0.00829 4 R4 0.00302 -0.00371 0.00000 0.01404 5 R5 -0.05254 -0.17420 0.00000 0.01979 6 R6 0.00004 0.02486 0.00004 0.02799 7 R7 0.57613 0.66767 -0.00018 0.04038 8 R8 -0.00401 -0.00799 0.00000 0.04072 9 R9 -0.00293 -0.00155 0.00000 0.05258 10 R10 -0.05254 -0.17420 0.00018 0.05878 11 R11 -0.00293 -0.00155 0.00009 0.06112 12 R12 -0.00401 -0.00799 0.00000 0.06275 13 R13 0.05270 0.16964 0.00000 0.06411 14 R14 0.00004 0.02486 0.00000 0.06586 15 R15 0.00302 -0.00371 -0.00010 0.07004 16 R16 0.00410 -0.00621 -0.00014 0.07677 17 A1 0.10802 0.09527 0.00000 0.07859 18 A2 -0.05151 -0.04274 -0.00005 0.08109 19 A3 -0.02231 -0.00859 0.00000 0.08278 20 A4 0.05112 -0.03016 0.00000 0.08676 21 A5 0.00940 0.03363 0.00004 0.09766 22 A6 -0.01303 0.00127 0.00006 0.09980 23 A7 0.00010 -0.03923 0.00056 0.12684 24 A8 -0.00667 0.01357 0.00000 0.14998 25 A9 0.00671 0.00780 0.00000 0.15011 26 A10 -0.10895 -0.09817 0.00000 0.15883 27 A11 0.05091 0.05339 0.00000 0.19233 28 A12 0.02173 -0.00156 0.00056 0.22202 29 A13 -0.05090 0.02237 0.00000 0.34425 30 A14 -0.00822 -0.03615 0.00000 0.34436 31 A15 0.01268 0.00372 0.00000 0.34436 32 A16 -0.10895 -0.09817 -0.00002 0.34439 33 A17 -0.00822 -0.03615 0.00000 0.34441 34 A18 -0.05090 0.02237 0.00000 0.34441 35 A19 0.02173 -0.00156 -0.00001 0.34463 36 A20 0.05091 0.05339 -0.00003 0.34515 37 A21 0.01268 0.00372 0.00000 0.34598 38 A22 0.00010 -0.03923 -0.00023 0.35808 39 A23 0.00671 0.00780 0.00000 0.38512 40 A24 -0.00667 0.01357 0.00041 0.40376 41 A25 0.10802 0.09527 0.00000 0.40701 42 A26 0.00940 0.03363 -0.00026 0.43536 43 A27 0.05112 -0.03016 0.000001000.00000 44 A28 -0.02231 -0.00859 0.000001000.00000 45 A29 -0.05151 -0.04274 0.000001000.00000 46 A30 -0.01303 0.00127 0.000001000.00000 47 D1 0.05582 0.07352 0.000001000.00000 48 D2 0.05404 0.12612 0.000001000.00000 49 D3 0.17095 0.08263 0.000001000.00000 50 D4 0.16917 0.13524 0.000001000.00000 51 D5 -0.01237 -0.02038 0.000001000.00000 52 D6 -0.01415 0.03223 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00257 -0.01659 0.000001000.00000 55 D9 0.00765 -0.02191 0.000001000.00000 56 D10 -0.00765 0.02191 0.000001000.00000 57 D11 -0.00508 0.00532 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00257 0.01659 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00508 -0.00532 0.000001000.00000 62 D16 0.05397 0.02441 0.000001000.00000 63 D17 0.16961 0.04027 0.000001000.00000 64 D18 -0.01386 -0.07776 0.000001000.00000 65 D19 0.05306 -0.02705 0.000001000.00000 66 D20 0.16870 -0.01119 0.000001000.00000 67 D21 -0.01476 -0.12922 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00251 -0.02793 0.000001000.00000 70 D24 0.00778 -0.02956 0.000001000.00000 71 D25 -0.00778 0.02956 0.000001000.00000 72 D26 -0.00527 0.00163 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00251 0.02793 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00527 -0.00163 0.000001000.00000 77 D31 -0.05397 -0.02441 0.000001000.00000 78 D32 -0.05306 0.02705 0.000001000.00000 79 D33 0.01386 0.07776 0.000001000.00000 80 D34 0.01476 0.12922 0.000001000.00000 81 D35 -0.16961 -0.04027 0.000001000.00000 82 D36 -0.16870 0.01119 0.000001000.00000 83 D37 -0.05582 -0.07352 0.000001000.00000 84 D38 0.01237 0.02038 0.000001000.00000 85 D39 -0.17095 -0.08263 0.000001000.00000 86 D40 -0.05404 -0.12612 0.000001000.00000 87 D41 0.01415 -0.03223 0.000001000.00000 88 D42 -0.16917 -0.13524 0.000001000.00000 RFO step: Lambda0=4.280413455D-06 Lambda=-1.21555152D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160516 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 ClnCor: largest displacement from symmetrization is 3.09D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61125 0.00024 0.00000 -0.00084 -0.00084 2.61041 R2 4.04170 -0.00020 0.00000 0.00564 0.00564 4.04734 R3 2.02940 -0.00001 0.00000 -0.00003 -0.00003 2.02936 R4 2.03008 -0.00002 0.00000 -0.00014 -0.00014 2.02993 R5 2.60938 -0.00041 0.00000 0.00124 0.00124 2.61061 R6 2.03409 -0.00008 0.00000 0.00012 0.00012 2.03420 R7 4.05088 0.00075 0.00000 -0.00472 -0.00472 4.04616 R8 2.02934 -0.00001 0.00000 0.00005 0.00005 2.02939 R9 2.02979 0.00000 0.00000 0.00020 0.00020 2.02998 R10 2.60938 -0.00041 0.00000 0.00124 0.00124 2.61061 R11 2.02979 0.00000 0.00000 0.00020 0.00020 2.02998 R12 2.02934 -0.00001 0.00000 0.00005 0.00005 2.02939 R13 2.61125 0.00024 0.00000 -0.00084 -0.00084 2.61041 R14 2.03409 -0.00008 0.00000 0.00012 0.00012 2.03420 R15 2.03008 -0.00002 0.00000 -0.00014 -0.00014 2.02993 R16 2.02940 -0.00001 0.00000 -0.00003 -0.00003 2.02936 A1 1.80361 0.00010 0.00000 -0.00005 -0.00005 1.80356 A2 2.08891 -0.00009 0.00000 -0.00034 -0.00034 2.08856 A3 2.07395 -0.00001 0.00000 0.00091 0.00091 2.07486 A4 1.76261 0.00011 0.00000 -0.00016 -0.00016 1.76245 A5 1.59558 0.00002 0.00000 -0.00101 -0.00101 1.59456 A6 2.00220 -0.00002 0.00000 0.00007 0.00007 2.00228 A7 2.12304 0.00018 0.00000 0.00042 0.00041 2.12345 A8 2.05121 -0.00011 0.00000 -0.00121 -0.00121 2.05000 A9 2.05132 -0.00013 0.00000 -0.00141 -0.00141 2.04991 A10 1.80198 -0.00003 0.00000 0.00180 0.00180 1.80378 A11 2.08907 -0.00002 0.00000 -0.00051 -0.00052 2.08855 A12 2.07644 -0.00006 0.00000 -0.00210 -0.00210 2.07433 A13 1.75933 0.00024 0.00000 0.00422 0.00422 1.76355 A14 1.59322 -0.00003 0.00000 0.00212 0.00212 1.59534 A15 2.00329 -0.00001 0.00000 -0.00154 -0.00156 2.00173 A16 1.80198 -0.00003 0.00000 0.00180 0.00180 1.80378 A17 1.59322 -0.00003 0.00000 0.00212 0.00212 1.59534 A18 1.75933 0.00024 0.00000 0.00422 0.00422 1.76355 A19 2.07644 -0.00006 0.00000 -0.00210 -0.00210 2.07433 A20 2.08907 -0.00002 0.00000 -0.00050 -0.00052 2.08855 A21 2.00329 -0.00001 0.00000 -0.00154 -0.00156 2.00173 A22 2.12304 0.00018 0.00000 0.00042 0.00041 2.12345 A23 2.05132 -0.00013 0.00000 -0.00141 -0.00141 2.04991 A24 2.05121 -0.00011 0.00000 -0.00121 -0.00121 2.05000 A25 1.80361 0.00010 0.00000 -0.00005 -0.00005 1.80356 A26 1.59558 0.00002 0.00000 -0.00101 -0.00101 1.59456 A27 1.76261 0.00011 0.00000 -0.00016 -0.00016 1.76245 A28 2.07395 -0.00001 0.00000 0.00091 0.00091 2.07486 A29 2.08891 -0.00009 0.00000 -0.00034 -0.00034 2.08856 A30 2.00220 -0.00002 0.00000 0.00007 0.00007 2.00228 D1 1.13437 -0.00014 0.00000 -0.00252 -0.00252 1.13185 D2 -1.64016 0.00004 0.00000 0.00452 0.00452 -1.63564 D3 3.07417 0.00002 0.00000 -0.00292 -0.00292 3.07126 D4 0.29964 0.00020 0.00000 0.00413 0.00413 0.30377 D5 -0.59669 -0.00023 0.00000 -0.00158 -0.00158 -0.59827 D6 2.91196 -0.00005 0.00000 0.00546 0.00546 2.91742 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09623 -0.00001 0.00000 -0.00064 -0.00064 -2.09687 D9 2.17066 -0.00001 0.00000 -0.00047 -0.00047 2.17019 D10 -2.17066 0.00001 0.00000 0.00047 0.00047 -2.17019 D11 2.01629 0.00000 0.00000 -0.00017 -0.00017 2.01612 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09623 0.00001 0.00000 0.00064 0.00064 2.09687 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01629 0.00000 0.00000 0.00017 0.00017 -2.01612 D16 -1.13354 0.00021 0.00000 0.00158 0.00158 -1.13196 D17 -3.06819 -0.00006 0.00000 -0.00469 -0.00469 -3.07288 D18 0.59456 0.00014 0.00000 0.00450 0.00449 0.59905 D19 1.64097 0.00003 0.00000 -0.00542 -0.00542 1.63555 D20 -0.29368 -0.00024 0.00000 -0.01170 -0.01169 -0.30537 D21 -2.91412 -0.00004 0.00000 -0.00251 -0.00251 -2.91663 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09788 -0.00007 0.00000 -0.00128 -0.00128 2.09659 D24 -2.16882 -0.00007 0.00000 -0.00190 -0.00190 -2.17073 D25 2.16882 0.00007 0.00000 0.00190 0.00190 2.17073 D26 -2.01649 -0.00001 0.00000 0.00062 0.00062 -2.01587 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09788 0.00007 0.00000 0.00128 0.00128 -2.09659 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01649 0.00001 0.00000 -0.00062 -0.00062 2.01587 D31 1.13354 -0.00021 0.00000 -0.00158 -0.00158 1.13196 D32 -1.64097 -0.00003 0.00000 0.00542 0.00542 -1.63555 D33 -0.59456 -0.00014 0.00000 -0.00450 -0.00449 -0.59905 D34 2.91412 0.00004 0.00000 0.00251 0.00251 2.91663 D35 3.06819 0.00006 0.00000 0.00469 0.00469 3.07288 D36 0.29368 0.00024 0.00000 0.01170 0.01169 0.30537 D37 -1.13437 0.00014 0.00000 0.00252 0.00252 -1.13185 D38 0.59669 0.00023 0.00000 0.00158 0.00158 0.59827 D39 -3.07417 -0.00002 0.00000 0.00292 0.00292 -3.07126 D40 1.64016 -0.00004 0.00000 -0.00452 -0.00452 1.63564 D41 -2.91196 0.00005 0.00000 -0.00546 -0.00546 -2.91742 D42 -0.29964 -0.00020 0.00000 -0.00413 -0.00413 -0.30377 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.005052 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-3.933956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875560 -2.359462 1.565766 2 6 0 -0.591120 -1.051522 1.907183 3 6 0 -0.658716 -0.029051 0.980649 4 6 0 0.888623 -0.523016 -0.414417 5 6 0 1.417213 -1.692651 0.096489 6 6 0 0.672230 -2.853571 0.170292 7 1 0 -0.750260 -3.138278 2.294457 8 1 0 0.010575 -0.887203 2.784517 9 1 0 2.271426 -1.608946 0.746154 10 1 0 -0.050201 -3.056182 -0.598431 11 1 0 1.093184 -3.726769 0.632425 12 1 0 -1.634887 -2.550295 0.830308 13 1 0 -0.369837 0.965522 1.264638 14 1 0 -1.405367 -0.076592 0.209803 15 1 0 0.180082 -0.582723 -1.219624 16 1 0 1.474837 0.376637 -0.398503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381369 0.000000 3 C 2.412509 1.381478 0.000000 4 C 3.225834 2.803352 2.141137 0.000000 5 C 2.803609 2.779040 2.803352 1.381478 0.000000 6 C 2.141762 2.803609 3.225834 2.412509 1.381369 7 H 1.073893 2.128346 3.376649 4.106523 3.408642 8 H 2.106689 1.076453 2.106731 3.337182 3.138929 9 H 3.337448 3.138929 3.337182 2.106731 1.076453 10 H 2.418757 3.254130 3.468041 2.707801 2.120244 11 H 2.572277 3.408642 4.106523 3.376649 2.128346 12 H 1.074194 2.120244 2.707801 3.468041 3.254130 13 H 3.376677 2.128448 1.073907 2.572682 3.409399 14 H 2.707550 2.120044 1.074221 2.418953 3.254450 15 H 3.468368 3.254450 2.418953 1.074221 2.120044 16 H 4.107184 3.409399 2.572682 1.073907 2.128448 6 7 8 9 10 6 C 0.000000 7 H 2.572277 0.000000 8 H 3.337448 2.426183 0.000000 9 H 2.106689 3.723800 3.128463 0.000000 10 H 1.074194 2.977520 4.019018 3.048336 0.000000 11 H 1.073893 2.550875 3.723800 2.426183 1.808873 12 H 2.418757 1.808873 3.048336 4.019018 2.192818 13 H 4.107184 4.248107 2.426383 3.724645 4.443793 14 H 3.468368 3.761498 3.048136 4.019277 3.371598 15 H 2.707550 4.443553 4.019277 3.048136 2.560647 16 H 3.376677 4.955575 3.724645 2.426383 3.761644 11 12 13 14 15 11 H 0.000000 12 H 2.977520 0.000000 13 H 4.955575 3.761644 0.000000 14 H 4.443553 2.560647 1.808591 0.000000 15 H 3.761498 3.371598 2.978427 2.193872 0.000000 16 H 4.248107 4.443793 2.552577 2.978427 1.808591 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 0.178586 1.206241 1.070881 2 6 0 -0.414415 0.000008 1.389520 3 6 0 0.178586 -1.206267 1.070568 4 6 0 0.178586 -1.206267 -1.070568 5 6 0 -0.414415 0.000008 -1.389520 6 6 0 0.178586 1.206241 -1.070881 7 1 0 -0.340186 2.123998 1.275437 8 1 0 -1.476596 -0.000040 1.564232 9 1 0 -1.476596 -0.000040 -1.564232 10 1 0 1.249909 1.280454 -1.096409 11 1 0 -0.340186 2.123998 -1.275437 12 1 0 1.249909 1.280454 1.096409 13 1 0 -0.339604 -2.124110 1.276288 14 1 0 1.249936 -1.280193 1.096936 15 1 0 1.249936 -1.280193 -1.096936 16 1 0 -0.339604 -2.124110 -1.276288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348313 3.7570107 2.3799469 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 228.8164412896 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) = -231.602801272 A.U. after 10 cycles Convg = 0.3087D-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 0.000179016 0.000097892 0.000057047 2 6 -0.000020863 -0.000149536 -0.000071312 3 6 0.000182421 -0.000002869 -0.000140634 4 6 -0.000141514 0.000100542 0.000151423 5 6 -0.000116090 -0.000119136 0.000014543 6 6 0.000078396 0.000130014 0.000147765 7 1 -0.000059249 0.000008575 0.000030949 8 1 -0.000129486 0.000001975 0.000001105 9 1 0.000007462 -0.000041744 -0.000122366 10 1 0.000036051 -0.000021377 -0.000049304 11 1 0.000034642 -0.000021398 -0.000053702 12 1 -0.000055163 0.000007742 0.000032934 13 1 0.000013069 -0.000001169 0.000024072 14 1 -0.000037477 0.000014319 0.000000685 15 1 0.000007087 0.000000092 -0.000039495 16 1 0.000021697 -0.000003923 0.000016292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182421 RMS 0.000080024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157807 RMS 0.000042403 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 --- -0.16805 0.00583 0.01402 0.01516 0.01825 Eigenvalues --- 0.01985 0.03642 0.04074 0.05201 0.05261 Eigenvalues --- 0.06083 0.06274 0.06419 0.06591 0.06971 Eigenvalues --- 0.07473 0.07853 0.08079 0.08278 0.08679 Eigenvalues --- 0.09735 0.09918 0.10442 0.14966 0.14978 Eigenvalues --- 0.15895 0.19245 0.20836 0.34422 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34462 Eigenvalues --- 0.34515 0.34598 0.35578 0.38516 0.40027 Eigenvalues --- 0.40707 0.432881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.66038 -0.53139 0.17835 0.17835 -0.17365 R10 A25 A1 D4 D42 1 -0.17365 0.12426 0.12426 0.10839 -0.10839 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05259 0.17835 -0.00021 -0.16805 2 R2 -0.57561 -0.53139 0.00000 0.00583 3 R3 0.00404 -0.00564 0.00000 0.01402 4 R4 0.00297 -0.00338 0.00006 0.01516 5 R5 -0.05262 -0.17365 -0.00016 0.01825 6 R6 -0.00001 0.02914 0.00000 0.01985 7 R7 0.57533 0.66038 -0.00001 0.03642 8 R8 -0.00406 -0.00747 0.00000 0.04074 9 R9 -0.00298 -0.00165 -0.00001 0.05201 10 R10 -0.05262 -0.17365 0.00000 0.05261 11 R11 -0.00298 -0.00165 0.00009 0.06083 12 R12 -0.00406 -0.00747 0.00000 0.06274 13 R13 0.05259 0.17835 0.00000 0.06419 14 R14 -0.00001 0.02914 0.00000 0.06591 15 R15 0.00297 -0.00338 0.00000 0.06971 16 R16 0.00404 -0.00564 0.00000 0.07473 17 A1 0.10859 0.12426 0.00000 0.07853 18 A2 -0.05145 -0.05133 0.00000 0.08079 19 A3 -0.02213 -0.00877 0.00000 0.08278 20 A4 0.05106 -0.01702 0.00000 0.08679 21 A5 0.00871 0.02025 0.00001 0.09735 22 A6 -0.01298 -0.00527 0.00001 0.09918 23 A7 -0.00002 -0.04063 0.00013 0.10442 24 A8 -0.00661 0.01739 0.00000 0.14966 25 A9 0.00660 0.00876 0.00002 0.14978 26 A10 -0.10841 -0.07836 0.00000 0.15895 27 A11 0.05161 0.04943 0.00000 0.19245 28 A12 0.02228 -0.00625 0.00014 0.20836 29 A13 -0.05110 0.03968 0.00001 0.34422 30 A14 -0.00895 -0.03963 0.00000 0.34436 31 A15 0.01308 -0.00461 0.00000 0.34436 32 A16 -0.10841 -0.07836 0.00000 0.34438 33 A17 -0.00895 -0.03963 0.00000 0.34441 34 A18 -0.05110 0.03968 0.00000 0.34441 35 A19 0.02228 -0.00625 -0.00001 0.34462 36 A20 0.05161 0.04943 0.00004 0.34515 37 A21 0.01308 -0.00461 0.00000 0.34598 38 A22 -0.00002 -0.04063 -0.00011 0.35578 39 A23 0.00660 0.00876 0.00000 0.38516 40 A24 -0.00661 0.01739 0.00011 0.40027 41 A25 0.10859 0.12426 0.00000 0.40707 42 A26 0.00871 0.02025 -0.00012 0.43288 43 A27 0.05106 -0.01702 0.000001000.00000 44 A28 -0.02213 -0.00877 0.000001000.00000 45 A29 -0.05145 -0.05133 0.000001000.00000 46 A30 -0.01298 -0.00527 0.000001000.00000 47 D1 0.05464 0.02561 0.000001000.00000 48 D2 0.05338 0.06666 0.000001000.00000 49 D3 0.17005 0.06734 0.000001000.00000 50 D4 0.16879 0.10839 0.000001000.00000 51 D5 -0.01324 -0.06973 0.000001000.00000 52 D6 -0.01450 -0.02867 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00260 -0.01722 0.000001000.00000 55 D9 0.00786 -0.01437 0.000001000.00000 56 D10 -0.00786 0.01437 0.000001000.00000 57 D11 -0.00526 -0.00285 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00260 0.01722 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00526 0.00285 0.000001000.00000 62 D16 0.05500 0.07676 0.000001000.00000 63 D17 0.17030 0.05893 0.000001000.00000 64 D18 -0.01295 -0.01913 0.000001000.00000 65 D19 0.05357 0.03747 0.000001000.00000 66 D20 0.16887 0.01964 0.000001000.00000 67 D21 -0.01438 -0.05842 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00261 -0.03096 0.000001000.00000 70 D24 0.00785 -0.03995 0.000001000.00000 71 D25 -0.00785 0.03995 0.000001000.00000 72 D26 -0.00523 0.00899 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00261 0.03096 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00523 -0.00899 0.000001000.00000 77 D31 -0.05500 -0.07676 0.000001000.00000 78 D32 -0.05357 -0.03747 0.000001000.00000 79 D33 0.01295 0.01913 0.000001000.00000 80 D34 0.01438 0.05842 0.000001000.00000 81 D35 -0.17030 -0.05893 0.000001000.00000 82 D36 -0.16887 -0.01964 0.000001000.00000 83 D37 -0.05464 -0.02561 0.000001000.00000 84 D38 0.01324 0.06973 0.000001000.00000 85 D39 -0.17005 -0.06734 0.000001000.00000 86 D40 -0.05338 -0.06666 0.000001000.00000 87 D41 0.01450 0.02867 0.000001000.00000 88 D42 -0.16879 -0.10839 0.000001000.00000 RFO step: Lambda0=2.609075238D-07 Lambda=-2.09837188D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092955 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 2.12D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61041 -0.00014 0.00000 0.00015 0.00015 2.61056 R2 4.04734 0.00006 0.00000 -0.00317 -0.00317 4.04417 R3 2.02936 0.00001 0.00000 0.00004 0.00004 2.02940 R4 2.02993 0.00002 0.00000 0.00005 0.00005 2.02998 R5 2.61061 0.00004 0.00000 -0.00011 -0.00011 2.61051 R6 2.03420 -0.00007 0.00000 -0.00009 -0.00009 2.03412 R7 4.04616 -0.00016 0.00000 -0.00133 -0.00133 4.04483 R8 2.02939 0.00001 0.00000 0.00004 0.00004 2.02943 R9 2.02998 0.00002 0.00000 0.00007 0.00007 2.03005 R10 2.61061 0.00004 0.00000 -0.00011 -0.00011 2.61051 R11 2.02998 0.00002 0.00000 0.00007 0.00007 2.03005 R12 2.02939 0.00001 0.00000 0.00004 0.00004 2.02943 R13 2.61041 -0.00014 0.00000 0.00015 0.00015 2.61056 R14 2.03420 -0.00007 0.00000 -0.00009 -0.00009 2.03412 R15 2.02993 0.00002 0.00000 0.00005 0.00005 2.02998 R16 2.02936 0.00001 0.00000 0.00004 0.00004 2.02940 A1 1.80356 -0.00002 0.00000 0.00080 0.00080 1.80436 A2 2.08856 -0.00001 0.00000 -0.00034 -0.00034 2.08823 A3 2.07486 -0.00002 0.00000 -0.00030 -0.00030 2.07455 A4 1.76245 0.00008 0.00000 0.00103 0.00103 1.76348 A5 1.59456 0.00001 0.00000 0.00015 0.00015 1.59471 A6 2.00228 -0.00001 0.00000 -0.00039 -0.00039 2.00189 A7 2.12345 0.00009 0.00000 0.00022 0.00022 2.12367 A8 2.05000 -0.00005 0.00000 0.00003 0.00003 2.05002 A9 2.04991 -0.00003 0.00000 0.00004 0.00004 2.04995 A10 1.80378 0.00001 0.00000 0.00046 0.00046 1.80424 A11 2.08855 -0.00002 0.00000 -0.00019 -0.00019 2.08836 A12 2.07433 0.00000 0.00000 -0.00006 -0.00006 2.07427 A13 1.76355 0.00003 0.00000 0.00041 0.00041 1.76396 A14 1.59534 -0.00001 0.00000 -0.00012 -0.00012 1.59522 A15 2.00173 0.00001 0.00000 -0.00014 -0.00014 2.00158 A16 1.80378 0.00001 0.00000 0.00046 0.00046 1.80424 A17 1.59534 -0.00001 0.00000 -0.00012 -0.00012 1.59522 A18 1.76355 0.00003 0.00000 0.00041 0.00041 1.76396 A19 2.07433 0.00000 0.00000 -0.00006 -0.00006 2.07427 A20 2.08855 -0.00002 0.00000 -0.00019 -0.00019 2.08836 A21 2.00173 0.00001 0.00000 -0.00014 -0.00014 2.00158 A22 2.12345 0.00009 0.00000 0.00022 0.00022 2.12367 A23 2.04991 -0.00003 0.00000 0.00004 0.00004 2.04995 A24 2.05000 -0.00005 0.00000 0.00003 0.00003 2.05002 A25 1.80356 -0.00002 0.00000 0.00080 0.00080 1.80436 A26 1.59456 0.00001 0.00000 0.00015 0.00015 1.59471 A27 1.76245 0.00008 0.00000 0.00103 0.00103 1.76348 A28 2.07486 -0.00002 0.00000 -0.00030 -0.00030 2.07455 A29 2.08856 -0.00001 0.00000 -0.00034 -0.00034 2.08823 A30 2.00228 -0.00001 0.00000 -0.00039 -0.00039 2.00189 D1 1.13185 -0.00005 0.00000 -0.00136 -0.00136 1.13049 D2 -1.63564 -0.00006 0.00000 -0.00223 -0.00223 -1.63787 D3 3.07126 0.00003 0.00000 0.00032 0.00032 3.07158 D4 0.30377 0.00002 0.00000 -0.00055 -0.00055 0.30322 D5 -0.59827 -0.00004 0.00000 -0.00192 -0.00192 -0.60019 D6 2.91742 -0.00006 0.00000 -0.00279 -0.00279 2.91464 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09687 0.00002 0.00000 0.00014 0.00014 -2.09673 D9 2.17019 0.00002 0.00000 0.00038 0.00038 2.17057 D10 -2.17019 -0.00002 0.00000 -0.00038 -0.00038 -2.17057 D11 2.01612 0.00000 0.00000 -0.00024 -0.00024 2.01588 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09687 -0.00002 0.00000 -0.00014 -0.00014 2.09673 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01612 0.00000 0.00000 0.00024 0.00024 -2.01588 D16 -1.13196 0.00003 0.00000 0.00153 0.00153 -1.13043 D17 -3.07288 0.00001 0.00000 0.00079 0.00079 -3.07210 D18 0.59905 0.00003 0.00000 0.00164 0.00164 0.60069 D19 1.63555 0.00005 0.00000 0.00240 0.00240 1.63795 D20 -0.30537 0.00002 0.00000 0.00165 0.00165 -0.30372 D21 -2.91663 0.00004 0.00000 0.00251 0.00251 -2.91412 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09659 0.00000 0.00000 -0.00002 -0.00002 2.09657 D24 -2.17073 0.00001 0.00000 -0.00015 -0.00015 -2.17087 D25 2.17073 -0.00001 0.00000 0.00015 0.00015 2.17087 D26 -2.01587 -0.00001 0.00000 0.00013 0.00013 -2.01574 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09659 0.00000 0.00000 0.00002 0.00002 -2.09657 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01587 0.00001 0.00000 -0.00013 -0.00013 2.01574 D31 1.13196 -0.00003 0.00000 -0.00153 -0.00153 1.13043 D32 -1.63555 -0.00005 0.00000 -0.00240 -0.00240 -1.63795 D33 -0.59905 -0.00003 0.00000 -0.00164 -0.00164 -0.60069 D34 2.91663 -0.00004 0.00000 -0.00251 -0.00251 2.91412 D35 3.07288 -0.00001 0.00000 -0.00079 -0.00079 3.07210 D36 0.30537 -0.00002 0.00000 -0.00165 -0.00165 0.30372 D37 -1.13185 0.00005 0.00000 0.00136 0.00136 -1.13049 D38 0.59827 0.00004 0.00000 0.00192 0.00192 0.60019 D39 -3.07126 -0.00003 0.00000 -0.00032 -0.00032 -3.07158 D40 1.63564 0.00006 0.00000 0.00223 0.00223 1.63787 D41 -2.91742 0.00006 0.00000 0.00279 0.00279 -2.91464 D42 -0.30377 -0.00002 0.00000 0.00055 0.00055 -0.30322 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004808 0.001800 NO RMS Displacement 0.000930 0.001200 YES Predicted change in Energy=-9.188146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874809 -2.359730 1.565407 2 6 0 -0.591592 -1.051498 1.907048 3 6 0 -0.658356 -0.029055 0.980509 4 6 0 0.888474 -0.522857 -0.414099 5 6 0 1.417115 -1.692747 0.096016 6 6 0 0.671769 -2.853451 0.171027 7 1 0 -0.750285 -3.138091 2.294748 8 1 0 0.008031 -0.886650 2.785644 9 1 0 2.272785 -1.609639 0.743762 10 1 0 -0.050575 -3.056441 -0.597715 11 1 0 1.093521 -3.726698 0.632389 12 1 0 -1.634283 -2.550867 0.830142 13 1 0 -0.369676 0.965466 1.264966 14 1 0 -1.404885 -0.076239 0.209473 15 1 0 0.179868 -0.582148 -1.219326 16 1 0 1.475120 0.376543 -0.398286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381449 0.000000 3 C 2.412676 1.381420 0.000000 4 C 3.225169 2.803173 2.140434 0.000000 5 C 2.803014 2.779558 2.803173 1.381420 0.000000 6 C 2.140084 2.803014 3.225169 2.412676 1.381449 7 H 1.073913 2.128230 3.376652 4.106438 3.408967 8 H 2.106739 1.076408 2.106669 3.338545 3.141562 9 H 3.338425 3.141562 3.338545 2.106669 1.076408 10 H 2.417409 3.253665 3.467746 2.708243 2.120150 11 H 2.571662 3.408967 4.106438 3.376652 2.128230 12 H 1.074220 2.120150 2.708243 3.467746 3.253665 13 H 3.376737 2.128300 1.073929 2.572413 3.409570 14 H 2.708111 2.119985 1.074257 2.418223 3.254175 15 H 3.467979 3.254175 2.418223 1.074257 2.119985 16 H 4.106756 3.409570 2.572413 1.073929 2.128300 6 7 8 9 10 6 C 0.000000 7 H 2.571662 0.000000 8 H 3.338425 2.425903 0.000000 9 H 2.106739 3.725677 3.133864 0.000000 10 H 1.074220 2.977012 4.019770 3.048081 0.000000 11 H 1.073913 2.551375 3.725677 2.425903 1.808689 12 H 2.417409 1.808689 3.048081 4.019770 2.191464 13 H 4.106756 4.247881 2.425997 3.726315 4.443776 14 H 3.467979 3.761888 3.047910 4.020203 3.371545 15 H 2.708111 4.443730 4.020203 3.047910 2.561568 16 H 3.376737 4.955553 3.726315 2.425997 3.762034 11 12 13 14 15 11 H 0.000000 12 H 2.977012 0.000000 13 H 4.955553 3.762034 0.000000 14 H 4.443730 2.561568 1.808555 0.000000 15 H 3.761888 3.371545 2.978055 2.192909 0.000000 16 H 4.247881 4.443776 2.552746 2.978055 1.808555 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 0.691863 1.004186 1.070042 2 6 0 -0.371617 0.182492 1.389779 3 6 0 -0.371617 -1.161459 1.070217 4 6 0 -0.371617 -1.161459 -1.070217 5 6 0 -0.371617 0.182492 -1.389779 6 6 0 0.691863 1.004186 -1.070042 7 1 0 0.630696 2.056449 1.275688 8 1 0 -1.324651 0.650462 1.566932 9 1 0 -1.324651 0.650462 -1.566932 10 1 0 1.686347 0.598858 -1.095732 11 1 0 0.630696 2.056449 -1.275688 12 1 0 1.686347 0.598858 1.095732 13 1 0 -1.241438 -1.756635 1.276373 14 1 0 0.557269 -1.700449 1.096455 15 1 0 0.557269 -1.700449 -1.096455 16 1 0 -1.241438 -1.756635 -1.276373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350435 3.7583508 2.3801458 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 228.8295606744 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) = -231.602802352 A.U. after 13 cycles Convg = 0.7406D-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 0.000092162 0.000009334 -0.000005791 2 6 -0.000018261 -0.000001220 0.000009859 3 6 -0.000002442 0.000003003 -0.000033884 4 6 -0.000030799 0.000012055 -0.000008318 5 6 0.000009690 -0.000010143 -0.000015342 6 6 -0.000006443 0.000040812 0.000083110 7 1 -0.000038795 0.000002404 0.000021968 8 1 -0.000018669 -0.000015020 -0.000023585 9 1 -0.000026388 -0.000012556 -0.000016626 10 1 0.000031261 -0.000013796 -0.000036546 11 1 0.000023216 -0.000017392 -0.000033941 12 1 -0.000040408 0.000009083 0.000028070 13 1 0.000008954 -0.000007325 0.000017634 14 1 0.000015395 0.000000401 -0.000012410 15 1 -0.000012238 0.000009222 0.000012504 16 1 0.000013765 -0.000008861 0.000013297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092162 RMS 0.000026357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034514 RMS 0.000016060 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 --- -0.16958 0.00583 0.01401 0.01401 0.01680 Eigenvalues --- 0.01984 0.03578 0.04074 0.05261 0.05561 Eigenvalues --- 0.06038 0.06274 0.06421 0.06595 0.07074 Eigenvalues --- 0.07477 0.07851 0.08098 0.08280 0.08682 Eigenvalues --- 0.09761 0.09911 0.10202 0.14971 0.14982 Eigenvalues --- 0.15904 0.19252 0.20707 0.34422 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34464 Eigenvalues --- 0.34520 0.34598 0.35536 0.38516 0.40019 Eigenvalues --- 0.40708 0.432581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.65366 -0.53512 0.17917 0.17917 -0.17415 R10 A25 A1 D4 D42 1 -0.17415 0.12223 0.12223 0.11138 -0.11138 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05260 0.17917 -0.00005 -0.16958 2 R2 -0.57550 -0.53512 0.00000 0.00583 3 R3 0.00405 -0.00573 -0.00002 0.01401 4 R4 0.00298 -0.00339 0.00000 0.01401 5 R5 -0.05260 -0.17415 -0.00003 0.01680 6 R6 0.00000 0.02932 0.00000 0.01984 7 R7 0.57550 0.65366 0.00000 0.03578 8 R8 -0.00405 -0.00776 0.00000 0.04074 9 R9 -0.00298 -0.00225 0.00000 0.05261 10 R10 -0.05260 -0.17415 -0.00004 0.05561 11 R11 -0.00298 -0.00225 0.00004 0.06038 12 R12 -0.00405 -0.00776 0.00000 0.06274 13 R13 0.05260 0.17917 0.00000 0.06421 14 R14 0.00000 0.02932 0.00000 0.06595 15 R15 0.00298 -0.00339 -0.00001 0.07074 16 R16 0.00405 -0.00573 -0.00002 0.07477 17 A1 0.10851 0.12223 0.00000 0.07851 18 A2 -0.05163 -0.05007 0.00002 0.08098 19 A3 -0.02226 -0.00981 0.00000 0.08280 20 A4 0.05113 -0.02107 0.00000 0.08682 21 A5 0.00881 0.02463 0.00001 0.09761 22 A6 -0.01306 -0.00480 0.00004 0.09911 23 A7 0.00000 -0.04432 0.00007 0.10202 24 A8 -0.00659 0.01821 0.00000 0.14971 25 A9 0.00660 0.01035 0.00001 0.14982 26 A10 -0.10851 -0.07962 0.00000 0.15904 27 A11 0.05170 0.05050 0.00000 0.19252 28 A12 0.02231 -0.00528 0.00006 0.20707 29 A13 -0.05112 0.03455 -0.00001 0.34422 30 A14 -0.00883 -0.04079 0.00000 0.34436 31 A15 0.01311 -0.00270 0.00000 0.34436 32 A16 -0.10851 -0.07962 0.00000 0.34438 33 A17 -0.00883 -0.04079 0.00000 0.34441 34 A18 -0.05112 0.03455 0.00000 0.34441 35 A19 0.02231 -0.00528 0.00001 0.34464 36 A20 0.05170 0.05050 0.00001 0.34520 37 A21 0.01311 -0.00270 0.00000 0.34598 38 A22 0.00000 -0.04432 -0.00005 0.35536 39 A23 0.00660 0.01035 0.00000 0.38516 40 A24 -0.00659 0.01821 0.00002 0.40019 41 A25 0.10851 0.12223 0.00000 0.40708 42 A26 0.00881 0.02463 -0.00003 0.43258 43 A27 0.05113 -0.02107 0.000001000.00000 44 A28 -0.02226 -0.00981 0.000001000.00000 45 A29 -0.05163 -0.05007 0.000001000.00000 46 A30 -0.01306 -0.00480 0.000001000.00000 47 D1 0.05478 0.03088 0.000001000.00000 48 D2 0.05343 0.07555 0.000001000.00000 49 D3 0.17013 0.06672 0.000001000.00000 50 D4 0.16879 0.11138 0.000001000.00000 51 D5 -0.01310 -0.06808 0.000001000.00000 52 D6 -0.01444 -0.02341 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00264 -0.01716 0.000001000.00000 55 D9 0.00792 -0.01532 0.000001000.00000 56 D10 -0.00792 0.01532 0.000001000.00000 57 D11 -0.00528 -0.00184 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00264 0.01716 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00528 0.00184 0.000001000.00000 62 D16 0.05477 0.07101 0.000001000.00000 63 D17 0.17012 0.05991 0.000001000.00000 64 D18 -0.01309 -0.02670 0.000001000.00000 65 D19 0.05343 0.02794 0.000001000.00000 66 D20 0.16878 0.01684 0.000001000.00000 67 D21 -0.01443 -0.06976 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00264 -0.03052 0.000001000.00000 70 D24 0.00793 -0.03845 0.000001000.00000 71 D25 -0.00793 0.03845 0.000001000.00000 72 D26 -0.00529 0.00792 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00264 0.03052 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00529 -0.00792 0.000001000.00000 77 D31 -0.05477 -0.07101 0.000001000.00000 78 D32 -0.05343 -0.02794 0.000001000.00000 79 D33 0.01309 0.02670 0.000001000.00000 80 D34 0.01443 0.06976 0.000001000.00000 81 D35 -0.17012 -0.05991 0.000001000.00000 82 D36 -0.16878 -0.01684 0.000001000.00000 83 D37 -0.05478 -0.03088 0.000001000.00000 84 D38 0.01310 0.06808 0.000001000.00000 85 D39 -0.17013 -0.06672 0.000001000.00000 86 D40 -0.05343 -0.07555 0.000001000.00000 87 D41 0.01444 0.02341 0.000001000.00000 88 D42 -0.16879 -0.11138 0.000001000.00000 RFO step: Lambda0=1.239200981D-08 Lambda=-2.58921946D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026298 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 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 2.61056 -0.00003 0.00000 0.00008 0.00008 2.61064 R2 4.04417 0.00003 0.00000 -0.00060 -0.00060 4.04358 R3 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R4 2.02998 0.00001 0.00000 0.00003 0.00003 2.03002 R5 2.61051 0.00001 0.00000 -0.00003 -0.00003 2.61048 R6 2.03412 -0.00003 0.00000 -0.00006 -0.00006 2.03405 R7 4.04483 -0.00003 0.00000 -0.00050 -0.00050 4.04433 R8 2.02943 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R10 2.61051 0.00001 0.00000 -0.00003 -0.00003 2.61048 R11 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R12 2.02943 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61056 -0.00003 0.00000 0.00008 0.00008 2.61064 R14 2.03412 -0.00003 0.00000 -0.00006 -0.00006 2.03405 R15 2.02998 0.00001 0.00000 0.00003 0.00003 2.03002 R16 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 A1 1.80436 -0.00001 0.00000 0.00014 0.00014 1.80450 A2 2.08823 0.00000 0.00000 -0.00011 -0.00011 2.08812 A3 2.07455 -0.00001 0.00000 -0.00022 -0.00022 2.07433 A4 1.76348 0.00003 0.00000 0.00048 0.00048 1.76396 A5 1.59471 0.00003 0.00000 0.00046 0.00046 1.59517 A6 2.00189 -0.00001 0.00000 -0.00022 -0.00022 2.00167 A7 2.12367 0.00003 0.00000 0.00004 0.00004 2.12371 A8 2.05002 -0.00002 0.00000 -0.00007 -0.00007 2.04996 A9 2.04995 -0.00001 0.00000 0.00006 0.00006 2.05002 A10 1.80424 0.00000 0.00000 0.00013 0.00013 1.80437 A11 2.08836 -0.00002 0.00000 -0.00019 -0.00019 2.08817 A12 2.07427 0.00001 0.00000 0.00018 0.00018 2.07446 A13 1.76396 0.00001 0.00000 0.00001 0.00001 1.76397 A14 1.59522 -0.00001 0.00000 -0.00026 -0.00026 1.59496 A15 2.00158 0.00001 0.00000 0.00007 0.00007 2.00166 A16 1.80424 0.00000 0.00000 0.00013 0.00013 1.80437 A17 1.59522 -0.00001 0.00000 -0.00026 -0.00026 1.59496 A18 1.76396 0.00001 0.00000 0.00001 0.00001 1.76397 A19 2.07427 0.00001 0.00000 0.00018 0.00018 2.07446 A20 2.08836 -0.00002 0.00000 -0.00019 -0.00019 2.08817 A21 2.00158 0.00001 0.00000 0.00007 0.00007 2.00166 A22 2.12367 0.00003 0.00000 0.00004 0.00004 2.12371 A23 2.04995 -0.00001 0.00000 0.00006 0.00006 2.05002 A24 2.05002 -0.00002 0.00000 -0.00007 -0.00007 2.04996 A25 1.80436 -0.00001 0.00000 0.00014 0.00014 1.80450 A26 1.59471 0.00003 0.00000 0.00046 0.00046 1.59517 A27 1.76348 0.00003 0.00000 0.00048 0.00048 1.76396 A28 2.07455 -0.00001 0.00000 -0.00022 -0.00022 2.07433 A29 2.08823 0.00000 0.00000 -0.00011 -0.00011 2.08812 A30 2.00189 -0.00001 0.00000 -0.00022 -0.00022 2.00167 D1 1.13049 -0.00001 0.00000 -0.00030 -0.00030 1.13019 D2 -1.63787 -0.00001 0.00000 -0.00044 -0.00044 -1.63831 D3 3.07158 0.00002 0.00000 0.00034 0.00034 3.07192 D4 0.30322 0.00002 0.00000 0.00021 0.00021 0.30343 D5 -0.60019 -0.00003 0.00000 -0.00086 -0.00086 -0.60105 D6 2.91464 -0.00003 0.00000 -0.00099 -0.00099 2.91365 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09673 0.00001 0.00000 0.00008 0.00008 -2.09666 D9 2.17057 0.00001 0.00000 0.00014 0.00014 2.17071 D10 -2.17057 -0.00001 0.00000 -0.00014 -0.00014 -2.17071 D11 2.01588 0.00000 0.00000 -0.00006 -0.00006 2.01582 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09673 -0.00001 0.00000 -0.00008 -0.00008 2.09666 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01588 0.00000 0.00000 0.00006 0.00006 -2.01582 D16 -1.13043 0.00000 0.00000 0.00031 0.00031 -1.13012 D17 -3.07210 0.00000 0.00000 0.00029 0.00029 -3.07181 D18 0.60069 -0.00001 0.00000 0.00014 0.00014 0.60083 D19 1.63795 0.00000 0.00000 0.00042 0.00042 1.63836 D20 -0.30372 0.00000 0.00000 0.00040 0.00040 -0.30333 D21 -2.91412 -0.00001 0.00000 0.00025 0.00025 -2.91387 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09657 0.00001 0.00000 0.00014 0.00014 2.09671 D24 -2.17087 0.00002 0.00000 0.00015 0.00015 -2.17072 D25 2.17087 -0.00002 0.00000 -0.00015 -0.00015 2.17072 D26 -2.01574 0.00000 0.00000 -0.00002 -0.00002 -2.01575 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09657 -0.00001 0.00000 -0.00014 -0.00014 -2.09671 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01574 0.00000 0.00000 0.00002 0.00002 2.01575 D31 1.13043 0.00000 0.00000 -0.00031 -0.00031 1.13012 D32 -1.63795 0.00000 0.00000 -0.00042 -0.00042 -1.63836 D33 -0.60069 0.00001 0.00000 -0.00014 -0.00014 -0.60083 D34 2.91412 0.00001 0.00000 -0.00025 -0.00025 2.91387 D35 3.07210 0.00000 0.00000 -0.00029 -0.00029 3.07181 D36 0.30372 0.00000 0.00000 -0.00040 -0.00040 0.30333 D37 -1.13049 0.00001 0.00000 0.00030 0.00030 -1.13019 D38 0.60019 0.00003 0.00000 0.00086 0.00086 0.60105 D39 -3.07158 -0.00002 0.00000 -0.00034 -0.00034 -3.07192 D40 1.63787 0.00001 0.00000 0.00044 0.00044 1.63831 D41 -2.91464 0.00003 0.00000 0.00099 0.00099 -2.91365 D42 -0.30322 -0.00002 0.00000 -0.00021 -0.00021 -0.30343 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000934 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.232470D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1401 3.362 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) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1404 1.5481 3.362 -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) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! 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) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3825 61.0378 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6465 121.8701 109.7814 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8631 121.6516 109.742 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0398 98.0318 114.433 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3703 111.9561 116.0037 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6999 116.4777 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6771 125.2866 125.2866 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4577 118.9816 115.7271 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4536 115.7271 118.9816 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3753 100.0 61.0378 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6543 109.7814 121.8701 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8471 109.742 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0674 114.433 98.0318 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3995 116.0037 111.9561 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6824 106.6601 116.4777 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3753 100.0 61.0378 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3995 116.0037 111.9561 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0674 114.433 98.0318 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8471 109.742 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6543 109.7814 121.8701 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6824 106.6601 116.4777 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6771 125.2866 125.2866 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4536 115.7271 118.9816 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4577 118.9816 115.7271 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3825 61.0378 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3703 111.9561 116.0037 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0398 98.0318 114.433 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8631 121.6516 109.742 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6465 121.8701 109.7814 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6999 116.4777 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7723 98.5416 118.5281 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.843 -80.6381 -60.6753 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9887 179.564 -120.8237 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3734 0.3843 59.9728 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3883 -0.7141 -3.9022 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9964 -179.8938 176.8944 -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) -120.134 -115.0588 -117.8815 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3646 122.0965 117.23 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3646 -122.0965 -117.23 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5014 122.8447 124.8885 -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) 120.134 115.0588 117.8815 -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) -115.5014 -122.8447 -124.8885 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7687 -118.5281 -98.5416 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0181 120.8237 -179.564 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4171 3.9022 0.7141 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8475 60.6753 80.6381 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.402 -59.9728 -0.3843 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9668 -176.8944 179.8938 -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) 120.1247 117.8815 115.0588 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3819 -117.23 -122.0965 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3819 117.23 122.0965 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4934 -124.8885 -122.8447 -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) -120.1247 -117.8815 -115.0588 -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) 115.4934 124.8885 122.8447 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7687 118.5281 98.5416 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8475 -60.6753 -80.6381 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4171 -3.9022 -0.7141 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9668 176.8944 -179.8938 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0181 -120.8237 179.564 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.402 59.9728 0.3843 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7723 -98.5416 -118.5281 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3883 0.7141 3.9022 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9887 -179.564 120.8237 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.843 80.6381 60.6753 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9964 179.8938 -176.8944 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3734 -0.3843 -59.9728 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874809 -2.359730 1.565407 2 6 0 -0.591592 -1.051498 1.907048 3 6 0 -0.658356 -0.029055 0.980509 4 6 0 0.888474 -0.522857 -0.414099 5 6 0 1.417115 -1.692747 0.096016 6 6 0 0.671769 -2.853451 0.171027 7 1 0 -0.750285 -3.138091 2.294748 8 1 0 0.008031 -0.886650 2.785644 9 1 0 2.272785 -1.609639 0.743762 10 1 0 -0.050575 -3.056441 -0.597715 11 1 0 1.093521 -3.726698 0.632389 12 1 0 -1.634283 -2.550867 0.830142 13 1 0 -0.369676 0.965466 1.264966 14 1 0 -1.404885 -0.076239 0.209473 15 1 0 0.179868 -0.582148 -1.219326 16 1 0 1.475120 0.376543 -0.398286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381449 0.000000 3 C 2.412676 1.381420 0.000000 4 C 3.225169 2.803173 2.140434 0.000000 5 C 2.803014 2.779558 2.803173 1.381420 0.000000 6 C 2.140084 2.803014 3.225169 2.412676 1.381449 7 H 1.073913 2.128230 3.376652 4.106438 3.408967 8 H 2.106739 1.076408 2.106669 3.338545 3.141562 9 H 3.338425 3.141562 3.338545 2.106669 1.076408 10 H 2.417409 3.253665 3.467746 2.708243 2.120150 11 H 2.571662 3.408967 4.106438 3.376652 2.128230 12 H 1.074220 2.120150 2.708243 3.467746 3.253665 13 H 3.376737 2.128300 1.073929 2.572413 3.409570 14 H 2.708111 2.119985 1.074257 2.418223 3.254175 15 H 3.467979 3.254175 2.418223 1.074257 2.119985 16 H 4.106756 3.409570 2.572413 1.073929 2.128300 6 7 8 9 10 6 C 0.000000 7 H 2.571662 0.000000 8 H 3.338425 2.425903 0.000000 9 H 2.106739 3.725677 3.133864 0.000000 10 H 1.074220 2.977012 4.019770 3.048081 0.000000 11 H 1.073913 2.551375 3.725677 2.425903 1.808689 12 H 2.417409 1.808689 3.048081 4.019770 2.191464 13 H 4.106756 4.247881 2.425997 3.726315 4.443776 14 H 3.467979 3.761888 3.047910 4.020203 3.371545 15 H 2.708111 4.443730 4.020203 3.047910 2.561568 16 H 3.376737 4.955553 3.726315 2.425997 3.762034 11 12 13 14 15 11 H 0.000000 12 H 2.977012 0.000000 13 H 4.955553 3.762034 0.000000 14 H 4.443730 2.561568 1.808555 0.000000 15 H 3.761888 3.371545 2.978055 2.192909 0.000000 16 H 4.247881 4.443776 2.552746 2.978055 1.808555 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 0.691863 1.004186 1.070042 2 6 0 -0.371617 0.182492 1.389779 3 6 0 -0.371617 -1.161459 1.070217 4 6 0 -0.371617 -1.161459 -1.070217 5 6 0 -0.371617 0.182492 -1.389779 6 6 0 0.691863 1.004186 -1.070042 7 1 0 0.630696 2.056449 1.275688 8 1 0 -1.324651 0.650462 1.566932 9 1 0 -1.324651 0.650462 -1.566932 10 1 0 1.686347 0.598858 -1.095732 11 1 0 0.630696 2.056449 -1.275688 12 1 0 1.686347 0.598858 1.095732 13 1 0 -1.241438 -1.756635 1.276373 14 1 0 0.557269 -1.700449 1.096455 15 1 0 0.557269 -1.700449 -1.096455 16 1 0 -1.241438 -1.756635 -1.276373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350435 3.7583508 2.3801458 ********************************************************************** 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 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09238 -1.03910 -0.94465 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66474 -0.62741 -0.61203 Alpha occ. eigenvalues -- -0.56349 -0.54066 -0.52287 -0.50446 -0.48520 Alpha occ. eigenvalues -- -0.47663 -0.31339 -0.29218 Alpha virt. eigenvalues -- 0.14569 0.17060 0.26438 0.28738 0.30577 Alpha virt. eigenvalues -- 0.31837 0.34068 0.35699 0.37636 0.38684 Alpha virt. eigenvalues -- 0.38926 0.42537 0.43028 0.48108 0.53556 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84106 0.87173 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98630 1.00485 1.01013 1.07036 Alpha virt. eigenvalues -- 1.08303 1.09465 1.12977 1.16185 1.18646 Alpha virt. eigenvalues -- 1.25692 1.25792 1.31745 1.32588 1.32653 Alpha virt. eigenvalues -- 1.36838 1.37293 1.37372 1.40835 1.41338 Alpha virt. eigenvalues -- 1.43863 1.46693 1.47401 1.61227 1.78584 Alpha virt. eigenvalues -- 1.84857 1.86645 1.97381 2.11077 2.63463 Alpha virt. eigenvalues -- 2.69583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342189 0.439244 -0.105835 -0.020016 -0.032981 0.081129 2 C 0.439244 5.281945 0.439242 -0.032966 -0.086015 -0.032981 3 C -0.105835 0.439242 5.341950 0.081208 -0.032966 -0.020016 4 C -0.020016 -0.032966 0.081208 5.341950 0.439242 -0.105835 5 C -0.032981 -0.086015 -0.032966 0.439242 5.281945 0.439244 6 C 0.081129 -0.032981 -0.020016 -0.105835 0.439244 5.342189 7 H 0.392457 -0.044222 0.003246 0.000120 0.000417 -0.009504 8 H -0.043448 0.407745 -0.043453 0.000474 -0.000293 0.000473 9 H 0.000473 -0.000293 0.000474 -0.043453 0.407745 -0.043448 10 H -0.016291 -0.000074 0.000333 0.000914 -0.054289 0.395202 11 H -0.009504 0.000417 0.000120 0.003246 -0.044222 0.392457 12 H 0.395202 -0.054289 0.000914 0.000333 -0.000074 -0.016291 13 H 0.003246 -0.044211 0.392460 -0.009483 0.000416 0.000120 14 H 0.000908 -0.054329 0.395193 -0.016250 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016250 0.395193 -0.054329 0.000908 16 H 0.000120 0.000416 -0.009483 0.392460 -0.044211 0.003246 7 8 9 10 11 12 1 C 0.392457 -0.043448 0.000473 -0.016291 -0.009504 0.395202 2 C -0.044222 0.407745 -0.000293 -0.000074 0.000417 -0.054289 3 C 0.003246 -0.043453 0.000474 0.000333 0.000120 0.000914 4 C 0.000120 0.000474 -0.043453 0.000914 0.003246 0.000333 5 C 0.000417 -0.000293 0.407745 -0.054289 -0.044222 -0.000074 6 C -0.009504 0.000473 -0.043448 0.395202 0.392457 -0.016291 7 H 0.468290 -0.002365 -0.000007 0.000227 -0.000081 -0.023467 8 H -0.002365 0.469710 0.000042 -0.000006 -0.000007 0.002371 9 H -0.000007 0.000042 0.469710 0.002371 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002371 0.477364 -0.023467 -0.001576 11 H -0.000081 -0.000007 -0.002365 -0.023467 0.468290 0.000227 12 H -0.023467 0.002371 -0.000006 -0.001576 0.000227 0.477364 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000908 0.000332 0.000120 2 C -0.044211 -0.054329 -0.000075 0.000416 3 C 0.392460 0.395193 -0.016250 -0.009483 4 C -0.009483 -0.016250 0.395193 0.392460 5 C 0.000416 -0.000075 -0.054329 -0.044211 6 C 0.000120 0.000332 0.000908 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002368 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468329 -0.023492 0.000225 -0.000079 14 H -0.023492 0.477457 -0.001569 0.000225 15 H 0.000225 -0.001569 0.477457 -0.023492 16 H -0.000079 0.000225 -0.023492 0.468329 Mulliken atomic charges: 1 1 C -0.427228 2 C -0.219554 3 C -0.427137 4 C -0.427137 5 C -0.219554 6 C -0.427228 7 H 0.214980 8 H 0.208763 9 H 0.208763 10 H 0.217650 11 H 0.214980 12 H 0.217650 13 H 0.214936 14 H 0.217589 15 H 0.217589 16 H 0.214936 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005403 2 C -0.010791 3 C 0.005388 4 C 0.005388 5 C -0.010791 6 C 0.005403 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1424 Y= -0.0691 Z= 0.0000 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0591 YY= -35.7972 ZZ= -44.8262 XY= 0.1693 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8351 YY= 3.0969 ZZ= -5.9320 XY= 0.1693 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2803 YYY= 1.3965 ZZZ= 0.0000 XYY= -0.2871 XXY= -1.3883 XXZ= 0.0000 XZZ= -2.0212 YZZ= 0.9831 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5702 YYYY= -267.2236 ZZZZ= -435.2214 XXXY= -44.7560 XXXZ= 0.0000 YYYX= -41.7287 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2766 XXZZ= -83.8719 YYZZ= -108.6185 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0175 N-N= 2.288295606744D+02 E-N=-9.960045474270D+02 KE= 2.312134364422D+02 Symmetry A' KE= 1.154365539200D+02 Symmetry A" KE= 1.157768825221D+02 1|1|UNPC-CHWS-LAP79|FTS|RHF|3-21G|C6H10|RR1210|25-Oct-2012|0||# opt=qs t2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.8748 085329,-2.3597298305,1.5654071424|C,-0.5915919089,-1.0514978174,1.9070 482172|C,-0.6583563103,-0.0290545849,0.9805091204|C,0.8884739829,-0.52 28568037,-0.4140991305|C,1.4171149137,-1.6927471454,0.0960162502|C,0.6 71769116,-2.8534513965,0.1710266733|H,-0.7502845708,-3.1380909105,2.29 47476244|H,0.0080306978,-0.8866500753,2.7856443097|H,2.2727849191,-1.6 096386698,0.7437623158|H,-0.0505745035,-3.0564414191,-0.5977148206|H,1 .0935211988,-3.7266980668,0.6323889606|H,-1.6342826159,-2.5508665132,0 .8301421397|H,-0.3696762904,0.9654663151,1.2649655978|H,-1.4048849022, -0.0762394725,0.2094734093|H,0.1798680071,-0.582147914,-1.2193255305|H ,1.4751199017,0.3765429813,-0.3982860221||Version=EM64W-G09RevC.01|Sta te=1-A'|HF=-231.6028024|RMSD=7.406e-009|RMSF=2.636e-005|Dipole=-0.0427 106,-0.0075467,-0.0447003|Quadrupole=-1.3232653,1.9993631,-0.6760978,1 .1039595,3.0331062,-1.0450765|PG=CS [X(C6H10)]||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 2 minutes 50.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 14:14:41 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: \\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\rr1210Boatopt2.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8748085329,-2.3597298305,1.5654071424 C,0,-0.5915919089,-1.0514978174,1.9070482172 C,0,-0.6583563103,-0.0290545849,0.9805091204 C,0,0.8884739829,-0.5228568037,-0.4140991305 C,0,1.4171149137,-1.6927471454,0.0960162502 C,0,0.671769116,-2.8534513965,0.1710266733 H,0,-0.7502845708,-3.1380909105,2.2947476244 H,0,0.0080306978,-0.8866500753,2.7856443097 H,0,2.2727849191,-1.6096386698,0.7437623158 H,0,-0.0505745035,-3.0564414191,-0.5977148206 H,0,1.0935211988,-3.7266980668,0.6323889606 H,0,-1.6342826159,-2.5508665132,0.8301421397 H,0,-0.3696762904,0.9654663151,1.2649655978 H,0,-1.4048849022,-0.0762394725,0.2094734093 H,0,0.1798680071,-0.582147914,-1.2193255305 H,0,1.4751199017,0.3765429813,-0.3982860221 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1401 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1404 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) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3825 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6465 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8631 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0398 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3703 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6999 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6771 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4577 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4536 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3753 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6543 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8471 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0674 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3995 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6824 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3753 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3995 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0674 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8471 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6543 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6824 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6771 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4536 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4577 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3825 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3703 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0398 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8631 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6465 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6999 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7723 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.843 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9887 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3734 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3883 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9964 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.134 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3646 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3646 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5014 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.134 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5014 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7687 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0181 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4171 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8475 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.402 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9668 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1247 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3819 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3819 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4934 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1247 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4934 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7687 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8475 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4171 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9668 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0181 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.402 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7723 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3883 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9887 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.843 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9964 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3734 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874809 -2.359730 1.565407 2 6 0 -0.591592 -1.051498 1.907048 3 6 0 -0.658356 -0.029055 0.980509 4 6 0 0.888474 -0.522857 -0.414099 5 6 0 1.417115 -1.692747 0.096016 6 6 0 0.671769 -2.853451 0.171027 7 1 0 -0.750285 -3.138091 2.294748 8 1 0 0.008031 -0.886650 2.785644 9 1 0 2.272785 -1.609639 0.743762 10 1 0 -0.050575 -3.056441 -0.597715 11 1 0 1.093521 -3.726698 0.632389 12 1 0 -1.634283 -2.550867 0.830142 13 1 0 -0.369676 0.965466 1.264966 14 1 0 -1.404885 -0.076239 0.209473 15 1 0 0.179868 -0.582148 -1.219326 16 1 0 1.475120 0.376543 -0.398286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381449 0.000000 3 C 2.412676 1.381420 0.000000 4 C 3.225169 2.803173 2.140434 0.000000 5 C 2.803014 2.779558 2.803173 1.381420 0.000000 6 C 2.140084 2.803014 3.225169 2.412676 1.381449 7 H 1.073913 2.128230 3.376652 4.106438 3.408967 8 H 2.106739 1.076408 2.106669 3.338545 3.141562 9 H 3.338425 3.141562 3.338545 2.106669 1.076408 10 H 2.417409 3.253665 3.467746 2.708243 2.120150 11 H 2.571662 3.408967 4.106438 3.376652 2.128230 12 H 1.074220 2.120150 2.708243 3.467746 3.253665 13 H 3.376737 2.128300 1.073929 2.572413 3.409570 14 H 2.708111 2.119985 1.074257 2.418223 3.254175 15 H 3.467979 3.254175 2.418223 1.074257 2.119985 16 H 4.106756 3.409570 2.572413 1.073929 2.128300 6 7 8 9 10 6 C 0.000000 7 H 2.571662 0.000000 8 H 3.338425 2.425903 0.000000 9 H 2.106739 3.725677 3.133864 0.000000 10 H 1.074220 2.977012 4.019770 3.048081 0.000000 11 H 1.073913 2.551375 3.725677 2.425903 1.808689 12 H 2.417409 1.808689 3.048081 4.019770 2.191464 13 H 4.106756 4.247881 2.425997 3.726315 4.443776 14 H 3.467979 3.761888 3.047910 4.020203 3.371545 15 H 2.708111 4.443730 4.020203 3.047910 2.561568 16 H 3.376737 4.955553 3.726315 2.425997 3.762034 11 12 13 14 15 11 H 0.000000 12 H 2.977012 0.000000 13 H 4.955553 3.762034 0.000000 14 H 4.443730 2.561568 1.808555 0.000000 15 H 3.761888 3.371545 2.978055 2.192909 0.000000 16 H 4.247881 4.443776 2.552746 2.978055 1.808555 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 0.691863 1.004186 1.070042 2 6 0 -0.371617 0.182492 1.389779 3 6 0 -0.371617 -1.161459 1.070217 4 6 0 -0.371617 -1.161459 -1.070217 5 6 0 -0.371617 0.182492 -1.389779 6 6 0 0.691863 1.004186 -1.070042 7 1 0 0.630696 2.056449 1.275688 8 1 0 -1.324651 0.650462 1.566932 9 1 0 -1.324651 0.650462 -1.566932 10 1 0 1.686347 0.598858 -1.095732 11 1 0 0.630696 2.056449 -1.275688 12 1 0 1.686347 0.598858 1.095732 13 1 0 -1.241438 -1.756635 1.276373 14 1 0 0.557269 -1.700449 1.096455 15 1 0 0.557269 -1.700449 -1.096455 16 1 0 -1.241438 -1.756635 -1.276373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350435 3.7583508 2.3801458 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 228.8295606744 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: \\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\rr1210Boatopt2.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) = -231.602802352 A.U. after 1 cycles Convg = 0.6528D-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= 8.26D-03 6.14D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.08D-13 3.04D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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 1.43D-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 62.78 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 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09238 -1.03910 -0.94465 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66474 -0.62741 -0.61203 Alpha occ. eigenvalues -- -0.56349 -0.54066 -0.52287 -0.50446 -0.48520 Alpha occ. eigenvalues -- -0.47663 -0.31339 -0.29218 Alpha virt. eigenvalues -- 0.14569 0.17060 0.26438 0.28738 0.30577 Alpha virt. eigenvalues -- 0.31837 0.34068 0.35699 0.37636 0.38684 Alpha virt. eigenvalues -- 0.38926 0.42537 0.43028 0.48108 0.53556 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84106 0.87173 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98630 1.00485 1.01013 1.07036 Alpha virt. eigenvalues -- 1.08303 1.09465 1.12977 1.16185 1.18646 Alpha virt. eigenvalues -- 1.25692 1.25792 1.31745 1.32588 1.32653 Alpha virt. eigenvalues -- 1.36838 1.37293 1.37372 1.40835 1.41338 Alpha virt. eigenvalues -- 1.43863 1.46693 1.47401 1.61227 1.78584 Alpha virt. eigenvalues -- 1.84857 1.86645 1.97381 2.11077 2.63463 Alpha virt. eigenvalues -- 2.69583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342189 0.439244 -0.105835 -0.020016 -0.032981 0.081129 2 C 0.439244 5.281945 0.439242 -0.032966 -0.086015 -0.032981 3 C -0.105835 0.439242 5.341950 0.081208 -0.032966 -0.020016 4 C -0.020016 -0.032966 0.081208 5.341950 0.439242 -0.105835 5 C -0.032981 -0.086015 -0.032966 0.439242 5.281945 0.439244 6 C 0.081129 -0.032981 -0.020016 -0.105835 0.439244 5.342189 7 H 0.392457 -0.044222 0.003246 0.000120 0.000417 -0.009504 8 H -0.043448 0.407745 -0.043453 0.000474 -0.000293 0.000473 9 H 0.000473 -0.000293 0.000474 -0.043453 0.407745 -0.043448 10 H -0.016291 -0.000074 0.000333 0.000914 -0.054289 0.395202 11 H -0.009504 0.000417 0.000120 0.003246 -0.044222 0.392457 12 H 0.395202 -0.054289 0.000914 0.000333 -0.000074 -0.016291 13 H 0.003246 -0.044211 0.392460 -0.009483 0.000416 0.000120 14 H 0.000908 -0.054329 0.395193 -0.016250 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016250 0.395193 -0.054329 0.000908 16 H 0.000120 0.000416 -0.009483 0.392460 -0.044211 0.003246 7 8 9 10 11 12 1 C 0.392457 -0.043448 0.000473 -0.016291 -0.009504 0.395202 2 C -0.044222 0.407745 -0.000293 -0.000074 0.000417 -0.054289 3 C 0.003246 -0.043453 0.000474 0.000333 0.000120 0.000914 4 C 0.000120 0.000474 -0.043453 0.000914 0.003246 0.000333 5 C 0.000417 -0.000293 0.407745 -0.054289 -0.044222 -0.000074 6 C -0.009504 0.000473 -0.043448 0.395202 0.392457 -0.016291 7 H 0.468290 -0.002365 -0.000007 0.000227 -0.000081 -0.023467 8 H -0.002365 0.469710 0.000042 -0.000006 -0.000007 0.002371 9 H -0.000007 0.000042 0.469710 0.002371 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002371 0.477364 -0.023467 -0.001576 11 H -0.000081 -0.000007 -0.002365 -0.023467 0.468290 0.000227 12 H -0.023467 0.002371 -0.000006 -0.001576 0.000227 0.477364 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000908 0.000332 0.000120 2 C -0.044211 -0.054329 -0.000075 0.000416 3 C 0.392460 0.395193 -0.016250 -0.009483 4 C -0.009483 -0.016250 0.395193 0.392460 5 C 0.000416 -0.000075 -0.054329 -0.044211 6 C 0.000120 0.000332 0.000908 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002368 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468329 -0.023492 0.000225 -0.000079 14 H -0.023492 0.477458 -0.001569 0.000225 15 H 0.000225 -0.001569 0.477458 -0.023492 16 H -0.000079 0.000225 -0.023492 0.468329 Mulliken atomic charges: 1 1 C -0.427228 2 C -0.219554 3 C -0.427137 4 C -0.427137 5 C -0.219554 6 C -0.427228 7 H 0.214980 8 H 0.208763 9 H 0.208763 10 H 0.217650 11 H 0.214980 12 H 0.217650 13 H 0.214936 14 H 0.217589 15 H 0.217589 16 H 0.214936 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005403 2 C -0.010791 3 C 0.005388 4 C 0.005388 5 C -0.010791 6 C 0.005403 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064184 2 C -0.168719 3 C 0.064362 4 C 0.064362 5 C -0.168719 6 C 0.064184 7 H 0.004968 8 H 0.022897 9 H 0.022897 10 H 0.003748 11 H 0.004968 12 H 0.003748 13 H 0.004910 14 H 0.003649 15 H 0.003649 16 H 0.004910 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072901 2 C -0.145822 3 C 0.072921 4 C 0.072921 5 C -0.145822 6 C 0.072901 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): = 587.8062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1424 Y= -0.0691 Z= 0.0000 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0591 YY= -35.7972 ZZ= -44.8262 XY= 0.1693 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8351 YY= 3.0969 ZZ= -5.9320 XY= 0.1693 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2803 YYY= 1.3965 ZZZ= 0.0000 XYY= -0.2871 XXY= -1.3883 XXZ= 0.0000 XZZ= -2.0212 YZZ= 0.9831 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5702 YYYY= -267.2236 ZZZZ= -435.2214 XXXY= -44.7560 XXXZ= 0.0000 YYYX= -41.7287 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2766 XXZZ= -83.8719 YYZZ= -108.6185 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0175 N-N= 2.288295606744D+02 E-N=-9.960045474279D+02 KE= 2.312134364408D+02 Symmetry A' KE= 1.154365539192D+02 Symmetry A" KE= 1.157768825216D+02 Exact polarizability: 54.979 9.457 69.598 0.000 0.000 63.756 Approx polarizability: 52.758 10.512 69.003 0.000 0.000 59.559 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 --- -839.8287 -1.9649 -0.0015 0.0003 0.0013 3.0033 Low frequencies --- 3.7533 155.2805 381.9453 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -839.8287 155.2804 381.9453 Red. masses -- 8.4545 2.2250 5.3947 Frc consts -- 3.5133 0.0316 0.4637 IR Inten -- 1.6069 0.0000 0.0614 Raman Activ -- 27.0274 0.1947 42.2595 Depolar (P) -- 0.7500 0.7500 0.1870 Depolar (U) -- 0.8571 0.8571 0.3151 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 -- 395.1762 441.8737 459.3358 Red. masses -- 4.5458 2.1416 2.1547 Frc consts -- 0.4183 0.2464 0.2679 IR Inten -- 0.0000 12.1780 0.0034 Raman Activ -- 21.0981 18.2165 1.7971 Depolar (P) -- 0.7500 0.7500 0.1148 Depolar (U) -- 0.8571 0.8571 0.2059 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 -0.06 -0.02 -0.07 4 6 -0.03 -0.17 -0.21 0.08 -0.04 -0.08 -0.06 -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 -0.09 -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 0.09 -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 -- 459.8396 494.2330 858.5394 Red. masses -- 1.7179 1.8143 1.4364 Frc consts -- 0.2140 0.2611 0.6238 IR Inten -- 2.8005 0.0410 0.1258 Raman Activ -- 0.6283 8.2017 5.1409 Depolar (P) -- 0.7500 0.1981 0.7305 Depolar (U) -- 0.8571 0.3307 0.8443 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.01 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 0.02 0.00 4 6 0.06 0.07 0.01 -0.05 -0.07 -0.05 0.03 0.02 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 0.01 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 -0.12 0.03 -0.38 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 -0.21 11 1 0.27 -0.09 -0.03 -0.24 0.08 0.01 -0.12 0.03 0.38 12 1 0.12 0.35 0.09 0.11 0.30 0.12 0.04 0.07 0.21 13 1 -0.23 0.16 -0.03 -0.21 0.14 -0.01 -0.10 0.08 -0.38 14 1 -0.20 -0.30 0.09 -0.17 -0.27 0.12 -0.03 -0.07 0.22 15 1 0.20 0.30 0.09 -0.17 -0.27 -0.12 -0.03 -0.07 -0.22 16 1 0.23 -0.16 -0.03 -0.21 0.14 0.01 -0.10 0.08 0.38 10 11 12 A' A" A' Frequencies -- 865.3517 872.1525 886.0292 Red. masses -- 1.2601 1.4573 1.0881 Frc consts -- 0.5560 0.6531 0.5033 IR Inten -- 15.8715 71.6366 7.3606 Raman Activ -- 1.1389 6.2565 0.6255 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 0.07 0.04 -0.29 -0.03 0.03 -0.38 -0.21 0.03 -0.37 8 1 0.03 0.06 0.00 -0.08 0.04 -0.39 0.04 0.08 0.00 9 1 0.03 0.06 0.00 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 -0.19 11 1 0.07 0.04 0.29 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 0.19 13 1 -0.01 0.07 0.29 -0.04 0.01 -0.38 0.15 -0.15 0.37 14 1 -0.03 -0.12 0.37 0.01 -0.02 0.12 0.07 0.17 -0.18 15 1 -0.03 -0.12 -0.37 -0.01 0.02 0.12 0.07 0.17 0.18 16 1 -0.01 0.07 -0.29 0.04 -0.01 -0.38 0.15 -0.15 -0.37 13 14 15 A" A" A' Frequencies -- 981.1708 1085.1435 1105.8816 Red. masses -- 1.2293 1.0424 1.8277 Frc consts -- 0.6972 0.7232 1.3170 IR Inten -- 0.0001 0.0000 2.6561 Raman Activ -- 0.7811 3.8261 7.1156 Depolar (P) -- 0.7500 0.7500 0.0495 Depolar (U) -- 0.8571 0.8571 0.0944 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 0.28 -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 0.28 0.18 16 17 18 A' A" A' Frequencies -- 1119.2391 1131.1452 1160.6037 Red. masses -- 1.0767 1.9133 1.2589 Frc consts -- 0.7947 1.4423 0.9991 IR Inten -- 0.2049 26.4665 0.1534 Raman Activ -- 0.0001 0.1111 19.3328 Depolar (P) -- 0.7233 0.7500 0.3188 Depolar (U) -- 0.8394 0.8571 0.4835 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 0.03 0.06 -0.03 4 6 -0.04 0.00 -0.01 0.07 0.12 0.01 0.03 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 -0.13 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 -0.13 -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 -- 1162.5882 1188.2582 1198.0201 Red. masses -- 1.2210 1.2192 1.2364 Frc consts -- 0.9724 1.0142 1.0456 IR Inten -- 31.5168 0.0000 0.0000 Raman Activ -- 2.9734 5.4405 6.9315 Depolar (P) -- 0.7500 0.1518 0.7500 Depolar (U) -- 0.8571 0.2636 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 -- 1218.3551 1396.4857 1403.1229 Red. masses -- 1.2706 1.4490 2.0932 Frc consts -- 1.1112 1.6649 2.4280 IR Inten -- 20.4258 3.5219 2.1138 Raman Activ -- 3.2379 7.0387 2.6059 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 -0.15 0.22 0.45 0.00 -0.16 0.08 0.04 9 1 0.02 -0.01 -0.15 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 -- 1417.6719 1423.5534 1583.0078 Red. masses -- 1.8762 1.3469 1.3351 Frc consts -- 2.2217 1.6081 1.9712 IR Inten -- 0.1055 0.0000 10.4165 Raman Activ -- 9.9418 8.9069 0.0177 Depolar (P) -- 0.0501 0.7500 0.7499 Depolar (U) -- 0.0954 0.8571 0.8570 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 -0.28 -0.08 14 1 -0.12 -0.38 -0.20 -0.04 -0.20 -0.03 -0.09 -0.12 0.01 15 1 -0.12 -0.38 0.20 0.04 0.20 -0.03 -0.09 -0.12 -0.01 16 1 -0.02 0.10 -0.10 -0.04 0.07 0.01 0.13 -0.28 0.08 28 29 30 A" A" A' Frequencies -- 1599.7293 1671.4389 1687.0319 Red. masses -- 1.1982 1.2692 1.4357 Frc consts -- 1.8067 2.0890 2.4074 IR Inten -- 0.0000 0.5743 1.9965 Raman Activ -- 9.3406 3.5350 20.4562 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 -0.08 -0.07 -0.01 2 6 -0.04 -0.08 0.00 -0.02 0.01 0.02 0.05 0.07 -0.01 3 6 0.02 -0.02 0.00 0.01 -0.07 -0.01 -0.01 -0.03 0.02 4 6 -0.02 0.02 0.00 -0.01 0.07 -0.01 -0.01 -0.03 -0.02 5 6 0.04 0.08 0.00 0.02 -0.01 0.02 0.05 0.07 0.01 6 6 0.03 0.00 0.00 -0.06 -0.04 -0.01 -0.08 -0.07 0.01 7 1 0.36 0.04 -0.03 -0.37 0.01 0.03 0.43 -0.05 0.05 8 1 0.13 0.26 0.00 -0.03 0.02 0.00 -0.08 -0.20 0.00 9 1 -0.13 -0.26 0.00 0.03 -0.02 0.00 -0.08 -0.20 0.00 10 1 -0.08 -0.25 0.05 0.08 0.31 -0.04 0.13 0.44 -0.11 11 1 -0.36 -0.04 -0.03 0.37 -0.01 0.03 0.43 -0.05 -0.05 12 1 0.08 0.25 0.05 -0.08 -0.31 -0.04 0.13 0.44 0.11 13 1 -0.19 0.31 0.03 -0.23 0.29 0.03 -0.06 0.01 -0.06 14 1 0.15 0.22 -0.05 0.20 0.26 -0.04 0.07 0.11 -0.05 15 1 -0.15 -0.22 -0.05 -0.20 -0.26 -0.04 0.07 0.11 0.05 16 1 0.19 -0.31 0.03 0.23 -0.29 0.03 -0.06 0.01 0.06 31 32 33 A' A" A" Frequencies -- 1687.1858 1747.5909 3301.8407 Red. masses -- 1.2929 2.8545 1.0718 Frc consts -- 2.1684 5.1364 6.8844 IR Inten -- 6.5313 0.0000 0.6062 Raman Activ -- 13.5000 22.3445 21.0516 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 -0.01 0.01 -0.09 -0.10 0.02 0.01 0.01 0.00 2 6 0.00 -0.05 -0.02 0.10 0.20 0.00 0.04 -0.02 -0.01 3 6 0.00 0.10 0.00 -0.02 -0.13 -0.02 0.00 -0.02 0.00 4 6 0.00 0.10 0.00 0.02 0.13 -0.02 0.00 0.02 0.00 5 6 0.00 -0.05 0.02 -0.10 -0.20 0.00 -0.04 0.02 -0.01 6 6 -0.03 -0.01 -0.01 0.09 0.10 0.02 -0.01 -0.01 0.00 7 1 0.20 0.02 -0.04 0.18 -0.09 0.01 0.02 -0.23 -0.04 8 1 0.08 0.08 0.00 -0.17 -0.34 0.00 -0.49 0.24 0.09 9 1 0.08 0.08 0.00 0.17 0.34 0.00 0.49 -0.24 0.09 10 1 0.03 0.14 -0.02 -0.07 -0.30 0.01 0.15 -0.06 0.00 11 1 0.20 0.02 0.04 -0.18 0.09 0.01 -0.02 0.23 -0.04 12 1 0.03 0.14 0.02 0.07 0.30 0.01 -0.15 0.06 0.00 13 1 0.30 -0.34 0.02 -0.18 0.09 -0.01 0.22 0.14 -0.05 14 1 -0.26 -0.36 0.10 0.20 0.24 -0.01 -0.17 0.10 0.00 15 1 -0.26 -0.36 -0.10 -0.20 -0.24 -0.01 0.17 -0.10 0.00 16 1 0.30 -0.34 -0.02 0.18 -0.09 -0.01 -0.22 -0.14 -0.05 34 35 36 A" A' A" Frequencies -- 3302.9447 3307.0317 3308.9040 Red. masses -- 1.0590 1.0818 1.0745 Frc consts -- 6.8070 6.9706 6.9314 IR Inten -- 0.0150 27.4196 30.8876 Raman Activ -- 26.8882 78.3002 1.8261 Depolar (P) -- 0.7500 0.6938 0.7500 Depolar (U) -- 0.8571 0.8192 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 0.06 -0.01 0.17 0.03 0.02 -0.21 -0.04 8 1 0.03 -0.01 -0.01 0.58 -0.28 -0.11 0.35 -0.17 -0.07 9 1 -0.03 0.01 -0.01 0.58 -0.28 0.11 -0.35 0.17 -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 0.06 -0.01 0.17 -0.03 -0.02 0.21 -0.04 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 0.17 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 -0.17 -0.11 -0.03 37 38 39 A' A' A" Frequencies -- 3317.5783 3324.6716 3379.9060 Red. masses -- 1.0557 1.0642 1.1150 Frc consts -- 6.8459 6.9305 7.5050 IR Inten -- 30.8764 1.2065 0.0022 Raman Activ -- 0.3677 360.9260 23.5211 Depolar (P) -- 0.4991 0.0783 0.7500 Depolar (U) -- 0.6659 0.1452 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 -0.37 -0.07 8 1 0.00 0.00 0.00 -0.19 0.10 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.19 0.10 -0.04 0.00 0.00 0.00 10 1 -0.33 0.14 0.00 0.34 -0.14 0.00 -0.27 0.11 0.00 11 1 0.03 -0.33 0.06 -0.02 0.31 -0.06 -0.02 0.37 -0.07 12 1 -0.33 0.14 0.00 0.34 -0.14 0.00 0.27 -0.11 0.00 13 1 -0.28 -0.19 0.06 -0.25 -0.16 0.05 -0.33 -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 -0.19 -0.06 -0.25 -0.16 -0.05 0.33 0.23 0.07 40 41 42 A" A' A' Frequencies -- 3383.9946 3396.9416 3403.7590 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5216 7.5736 7.6035 IR Inten -- 1.5659 12.5859 40.0035 Raman Activ -- 35.9432 92.0130 97.9234 Depolar (P) -- 0.7500 0.7499 0.6039 Depolar (U) -- 0.8571 0.8571 0.7530 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -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 0.00 0.05 0.00 -0.01 0.05 0.00 0.00 4 6 -0.05 -0.01 0.00 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 -0.03 0.04 -0.01 -0.03 0.04 -0.01 0.03 -0.04 0.00 7 1 -0.02 0.39 0.07 0.02 -0.35 -0.07 -0.02 0.35 0.07 8 1 -0.13 0.06 0.03 0.00 0.00 0.00 -0.11 0.06 0.02 9 1 0.13 -0.06 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 -0.33 0.13 0.00 11 1 0.02 -0.39 0.07 0.02 -0.35 0.07 -0.02 0.35 -0.07 12 1 -0.29 0.11 0.00 0.31 -0.12 0.00 -0.33 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 -- 397.95455 480.19498 758.24817 X 0.00000 0.44078 0.89762 Y 0.00000 0.89762 -0.44078 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18037 0.11423 Rotational constants (GHZ): 4.53504 3.75835 2.38015 1 imaginary frequencies ignored. Zero-point vibrational energy 398742.6 (Joules/Mol) 95.30176 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.41 549.53 568.57 635.76 660.88 (Kelvin) 661.61 711.09 1235.25 1245.05 1254.83 1274.80 1411.68 1561.28 1591.11 1610.33 1627.46 1669.85 1672.70 1709.64 1723.68 1752.94 2009.23 2018.78 2039.71 2048.17 2277.59 2301.65 2404.82 2427.26 2427.48 2514.39 4750.61 4752.19 4758.08 4760.77 4773.25 4783.45 4862.92 4868.81 4887.44 4897.24 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.561 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257837D-56 -56.588655 -130.300194 Total V=0 0.185327D+14 13.267939 30.550558 Vib (Bot) 0.647396D-69 -69.188830 -159.313169 Vib (Bot) 1 0.130380D+01 0.115212 0.265284 Vib (Bot) 2 0.472736D+00 -0.325381 -0.749218 Vib (Bot) 3 0.452617D+00 -0.344269 -0.792709 Vib (Bot) 4 0.390639D+00 -0.408224 -0.939971 Vib (Bot) 5 0.370495D+00 -0.431218 -0.992916 Vib (Bot) 6 0.369935D+00 -0.431875 -0.994429 Vib (Bot) 7 0.334240D+00 -0.475942 -1.095896 Vib (V=0) 0.465333D+01 0.667764 1.537583 Vib (V=0) 1 0.189639D+01 0.277927 0.639951 Vib (V=0) 2 0.118810D+01 0.074852 0.172354 Vib (V=0) 3 0.117443D+01 0.069829 0.160787 Vib (V=0) 4 0.113451D+01 0.054807 0.126198 Vib (V=0) 5 0.112231D+01 0.050112 0.115387 Vib (V=0) 6 0.112197D+01 0.049983 0.115090 Vib (V=0) 7 0.110143D+01 0.041956 0.096608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136263D+06 5.134378 11.822341 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092164 0.000009331 -0.000005792 2 6 -0.000018260 -0.000001214 0.000009858 3 6 -0.000002443 0.000003002 -0.000033879 4 6 -0.000030795 0.000012053 -0.000008317 5 6 0.000009691 -0.000010137 -0.000015343 6 6 -0.000006445 0.000040811 0.000083113 7 1 -0.000038796 0.000002404 0.000021969 8 1 -0.000018670 -0.000015021 -0.000023586 9 1 -0.000026389 -0.000012557 -0.000016627 10 1 0.000031260 -0.000013796 -0.000036547 11 1 0.000023217 -0.000017393 -0.000033941 12 1 -0.000040409 0.000009083 0.000028069 13 1 0.000008954 -0.000007326 0.000017634 14 1 0.000015395 0.000000400 -0.000012410 15 1 -0.000012239 0.000009222 0.000012504 16 1 0.000013764 -0.000008862 0.000013297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092164 RMS 0.000026357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034512 RMS 0.000016060 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 --- -0.07799 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04921 0.04995 0.05484 0.05885 0.06443 Eigenvalues --- 0.06456 0.06620 0.06644 0.06913 0.07535 Eigenvalues --- 0.08519 0.08738 0.10151 0.13073 0.13194 Eigenvalues --- 0.14244 0.16300 0.22102 0.38560 0.38604 Eigenvalues --- 0.38956 0.39090 0.39277 0.39612 0.39770 Eigenvalues --- 0.39806 0.39885 0.40187 0.40267 0.48022 Eigenvalues --- 0.48503 0.57782 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 -0.55532 0.55504 -0.14996 -0.14996 0.14994 R10 D41 D6 D21 D34 1 0.14994 -0.11749 0.11749 0.11740 -0.11740 Angle between quadratic step and forces= 42.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027182 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.00D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00003 0.00000 -0.00001 -0.00001 2.61055 R2 4.04417 0.00003 0.00000 -0.00019 -0.00019 4.04398 R3 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R4 2.02998 0.00001 0.00000 0.00005 0.00005 2.03003 R5 2.61051 0.00001 0.00000 0.00005 0.00005 2.61055 R6 2.03412 -0.00003 0.00000 -0.00007 -0.00007 2.03404 R7 4.04483 -0.00003 0.00000 -0.00085 -0.00085 4.04398 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R10 2.61051 0.00001 0.00000 0.00005 0.00005 2.61055 R11 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61056 -0.00003 0.00000 -0.00001 -0.00001 2.61055 R14 2.03412 -0.00003 0.00000 -0.00007 -0.00007 2.03404 R15 2.02998 0.00001 0.00000 0.00005 0.00005 2.03003 R16 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 A1 1.80436 -0.00001 0.00000 0.00005 0.00005 1.80442 A2 2.08823 0.00000 0.00000 -0.00013 -0.00013 2.08810 A3 2.07455 -0.00001 0.00000 -0.00017 -0.00017 2.07439 A4 1.76348 0.00003 0.00000 0.00058 0.00058 1.76406 A5 1.59471 0.00003 0.00000 0.00041 0.00041 1.59512 A6 2.00189 -0.00001 0.00000 -0.00024 -0.00024 2.00165 A7 2.12367 0.00003 0.00000 0.00012 0.00012 2.12379 A8 2.05002 -0.00002 0.00000 -0.00013 -0.00013 2.04989 A9 2.04995 -0.00001 0.00000 -0.00006 -0.00006 2.04989 A10 1.80424 0.00000 0.00000 0.00018 0.00018 1.80442 A11 2.08836 -0.00002 0.00000 -0.00026 -0.00026 2.08810 A12 2.07427 0.00001 0.00000 0.00011 0.00011 2.07439 A13 1.76396 0.00001 0.00000 0.00010 0.00010 1.76406 A14 1.59522 -0.00001 0.00000 -0.00010 -0.00010 1.59512 A15 2.00158 0.00001 0.00000 0.00007 0.00007 2.00165 A16 1.80424 0.00000 0.00000 0.00018 0.00018 1.80442 A17 1.59522 -0.00001 0.00000 -0.00010 -0.00010 1.59512 A18 1.76396 0.00001 0.00000 0.00010 0.00010 1.76406 A19 2.07427 0.00001 0.00000 0.00011 0.00011 2.07439 A20 2.08836 -0.00002 0.00000 -0.00026 -0.00026 2.08810 A21 2.00158 0.00001 0.00000 0.00007 0.00007 2.00165 A22 2.12367 0.00003 0.00000 0.00012 0.00012 2.12379 A23 2.04995 -0.00001 0.00000 -0.00006 -0.00006 2.04989 A24 2.05002 -0.00002 0.00000 -0.00013 -0.00013 2.04989 A25 1.80436 -0.00001 0.00000 0.00005 0.00005 1.80442 A26 1.59471 0.00003 0.00000 0.00041 0.00041 1.59512 A27 1.76348 0.00003 0.00000 0.00058 0.00058 1.76406 A28 2.07455 -0.00001 0.00000 -0.00017 -0.00017 2.07439 A29 2.08823 0.00000 0.00000 -0.00013 -0.00013 2.08810 A30 2.00189 -0.00001 0.00000 -0.00024 -0.00024 2.00165 D1 1.13049 -0.00001 0.00000 -0.00034 -0.00034 1.13015 D2 -1.63787 -0.00001 0.00000 -0.00014 -0.00014 -1.63801 D3 3.07158 0.00002 0.00000 0.00036 0.00036 3.07194 D4 0.30322 0.00002 0.00000 0.00057 0.00057 0.30379 D5 -0.60019 -0.00003 0.00000 -0.00081 -0.00081 -0.60100 D6 2.91464 -0.00003 0.00000 -0.00060 -0.00060 2.91403 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09673 0.00001 0.00000 0.00005 0.00005 -2.09669 D9 2.17057 0.00001 0.00000 0.00013 0.00013 2.17070 D10 -2.17057 -0.00001 0.00000 -0.00013 -0.00013 -2.17070 D11 2.01588 0.00000 0.00000 -0.00008 -0.00008 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09673 -0.00001 0.00000 -0.00005 -0.00005 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01588 0.00000 0.00000 0.00008 0.00008 -2.01580 D16 -1.13043 0.00000 0.00000 0.00028 0.00028 -1.13015 D17 -3.07210 0.00000 0.00000 0.00015 0.00015 -3.07194 D18 0.60069 -0.00001 0.00000 0.00031 0.00031 0.60100 D19 1.63795 0.00000 0.00000 0.00006 0.00006 1.63801 D20 -0.30372 0.00000 0.00000 -0.00007 -0.00007 -0.30379 D21 -2.91412 -0.00001 0.00000 0.00008 0.00008 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09657 0.00001 0.00000 0.00012 0.00012 2.09669 D24 -2.17087 0.00002 0.00000 0.00018 0.00018 -2.17070 D25 2.17087 -0.00002 0.00000 -0.00018 -0.00018 2.17070 D26 -2.01574 0.00000 0.00000 -0.00006 -0.00006 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09657 -0.00001 0.00000 -0.00012 -0.00012 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01574 0.00000 0.00000 0.00006 0.00006 2.01580 D31 1.13043 0.00000 0.00000 -0.00028 -0.00028 1.13015 D32 -1.63795 0.00000 0.00000 -0.00006 -0.00006 -1.63801 D33 -0.60069 0.00001 0.00000 -0.00031 -0.00031 -0.60100 D34 2.91412 0.00001 0.00000 -0.00008 -0.00008 2.91404 D35 3.07210 0.00000 0.00000 -0.00015 -0.00015 3.07194 D36 0.30372 0.00000 0.00000 0.00007 0.00007 0.30379 D37 -1.13049 0.00001 0.00000 0.00034 0.00034 -1.13015 D38 0.60019 0.00003 0.00000 0.00081 0.00081 0.60100 D39 -3.07158 -0.00002 0.00000 -0.00036 -0.00036 -3.07194 D40 1.63787 0.00001 0.00000 0.00014 0.00014 1.63801 D41 -2.91464 0.00003 0.00000 0.00060 0.00060 -2.91403 D42 -0.30322 -0.00002 0.00000 -0.00057 -0.00057 -0.30379 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000874 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-1.381500D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1401 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1404 -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) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3825 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6465 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8631 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0398 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3703 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6999 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6771 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4577 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4536 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3753 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6543 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8471 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0674 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3995 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6824 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3753 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3995 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0674 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8471 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6543 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6824 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6771 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4536 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4577 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3825 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3703 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0398 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8631 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6465 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6999 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7723 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.843 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9887 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3734 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3883 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9964 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.134 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3646 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3646 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5014 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.134 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5014 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7687 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0181 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4171 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8475 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.402 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9668 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1247 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3819 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3819 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4934 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1247 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4934 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7687 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8475 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4171 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9668 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0181 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.402 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7723 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3883 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9887 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.843 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9964 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3734 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP79|Freq|RHF|3-21G|C6H10|RR1210|25-Oct-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,-0.8748085329,-2.3597298305,1.5654071424|C,-0.5915919089 ,-1.0514978174,1.9070482172|C,-0.6583563103,-0.0290545849,0.9805091204 |C,0.8884739829,-0.5228568037,-0.4140991305|C,1.4171149137,-1.69274714 54,0.0960162502|C,0.671769116,-2.8534513965,0.1710266733|H,-0.75028457 08,-3.1380909105,2.2947476244|H,0.0080306978,-0.8866500753,2.785644309 7|H,2.2727849191,-1.6096386698,0.7437623158|H,-0.0505745035,-3.0564414 191,-0.5977148206|H,1.0935211988,-3.7266980668,0.6323889606|H,-1.63428 26159,-2.5508665132,0.8301421397|H,-0.3696762904,0.9654663151,1.264965 5978|H,-1.4048849022,-0.0762394725,0.2094734093|H,0.1798680071,-0.5821 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IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 14:14:58 2012.