Entering Link 1 = C:\G09W\l1.exe PID= 2124. 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 13-Mar-2013 ****************************************** %chk=H:\Chem labs\Year 3\Computational\Bearpark\Boat-Chair\Boat\anti-Ci_QST2_TS_ calc.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 -8.98393 -1.31368 2.71353 C -7.7174 -0.89641 2.7105 C -7.16045 0.1858 1.82671 C -6.04281 -0.32848 0.88683 C -5.48586 0.75374 0.00303 C -4.21933 1.171 0. H -9.32485 -2.10746 3.37302 H -7.00264 -1.37094 3.38591 H -6.20062 1.22827 -0.67238 H -3.47092 0.7303 0.65612 H -3.87841 1.96479 -0.65949 H -9.73234 -0.87298 2.05742 H -6.74393 0.99403 2.44527 H -7.968 0.63034 1.23021 H -5.23527 -0.77301 1.48332 H -6.45933 -1.13671 0.26826 -------------------- anti-Ci QST2 TS Calc -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -10.6177 -0.48334 1.82671 C -11.17465 -1.56556 2.7105 C -12.44118 -1.98282 2.71353 C -7.67658 0.50186 0. C -8.94311 0.08459 0.00303 C -9.50006 -0.99762 0.88683 H -10.20117 0.32489 2.44527 H -10.45989 -2.04009 3.38591 H -9.65787 0.55913 -0.67238 H -8.69251 -1.44216 1.48332 H -9.91658 -1.80585 0.26826 H -11.42524 -0.0388 1.23021 H -12.7821 -2.7766 3.37302 H -13.18959 -1.54212 2.05742 H -6.92816 0.06116 0.65612 H -7.33566 1.29564 -0.65949 Iteration 1 RMS(Cart)= 0.09441983 RMS(Int)= 0.90463334 Iteration 2 RMS(Cart)= 0.07785460 RMS(Int)= 0.87815883 Iteration 3 RMS(Cart)= 0.07456914 RMS(Int)= 0.85367441 Iteration 4 RMS(Cart)= 0.07254715 RMS(Int)= 0.83188732 Iteration 5 RMS(Cart)= 0.06972090 RMS(Int)= 0.81270970 Iteration 6 RMS(Cart)= 0.06548961 RMS(Int)= 0.79577653 Iteration 7 RMS(Cart)= 0.05814397 RMS(Int)= 0.78070716 Iteration 8 RMS(Cart)= 0.04732597 RMS(Int)= 0.76643067 Iteration 9 RMS(Cart)= 0.04345554 RMS(Int)= 0.75355315 Iteration 10 RMS(Cart)= 0.04057832 RMS(Int)= 0.74217463 Iteration 11 RMS(Cart)= 0.03825845 RMS(Int)= 0.73222230 Iteration 12 RMS(Cart)= 0.03633300 RMS(Int)= 0.72358003 Iteration 13 RMS(Cart)= 0.03471192 RMS(Int)= 0.71612996 Iteration 14 RMS(Cart)= 0.03333201 RMS(Int)= 0.70976527 Iteration 15 RMS(Cart)= 0.03214367 RMS(Int)= 0.70439291 Iteration 16 RMS(Cart)= 0.03112781 RMS(Int)= 0.69992902 Iteration 17 RMS(Cart)= 0.03095568 RMS(Int)= 0.69618364 Iteration 18 RMS(Cart)= 0.03063101 RMS(Int)= 0.69312115 Iteration 19 RMS(Cart)= 0.03030454 RMS(Int)= 0.69073377 Iteration 20 RMS(Cart)= 0.03001880 RMS(Int)= 0.68901368 Iteration 21 RMS(Cart)= 0.02977789 RMS(Int)= 0.68795075 Iteration 22 RMS(Cart)= 0.02957571 RMS(Int)= 0.68753371 Iteration 23 RMS(Cart)= 0.02940456 RMS(Int)= 0.68775085 Iteration 24 RMS(Cart)= 0.02925727 RMS(Int)= 0.68859028 Iteration 25 RMS(Cart)= 0.02904398 RMS(Int)= 0.69007664 Iteration 26 RMS(Cart)= 0.02763121 RMS(Int)= 0.69201638 Iteration 27 RMS(Cart)= 0.02750136 RMS(Int)= 0.69405065 Iteration 28 RMS(Cart)= 0.01083618 RMS(Int)= 0.69540778 Iteration 29 RMS(Cart)= 0.00391410 RMS(Int)= 0.69616450 Iteration 30 RMS(Cart)= 0.00286718 RMS(Int)= 0.69674363 Iteration 31 RMS(Cart)= 0.00234803 RMS(Int)= 0.69722145 Iteration 32 RMS(Cart)= 0.00195878 RMS(Int)= 0.69762131 Iteration 33 RMS(Cart)= 0.00164169 RMS(Int)= 0.69795641 Iteration 34 RMS(Cart)= 0.00137861 RMS(Int)= 0.69823702 Iteration 35 RMS(Cart)= 0.00115892 RMS(Int)= 0.69847178 Iteration 36 RMS(Cart)= 0.00097481 RMS(Int)= 0.69866805 Iteration 37 RMS(Cart)= 0.00082017 RMS(Int)= 0.69883207 Iteration 38 RMS(Cart)= 0.00069011 RMS(Int)= 0.69896909 Iteration 39 RMS(Cart)= 0.00058064 RMS(Int)= 0.69908354 Iteration 40 RMS(Cart)= 0.00048848 RMS(Int)= 0.69917911 Iteration 41 RMS(Cart)= 0.00041087 RMS(Int)= 0.69925892 Iteration 42 RMS(Cart)= 0.00033473 RMS(Int)= 0.69931951 Iteration 43 RMS(Cart)= 0.00023745 RMS(Int)= 0.69934384 Iteration 44 RMS(Cart)= 0.00017354 RMS(Int)= 0.69935378 Iteration 45 RMS(Cart)= 0.00013008 RMS(Int)= 0.69935727 Iteration 46 RMS(Cart)= 0.00009941 RMS(Int)= 0.69935776 Iteration 47 RMS(Cart)= 0.00007691 RMS(Int)= 0.69935689 Iteration 48 RMS(Cart)= 0.00005995 RMS(Int)= 0.69935548 Iteration 49 RMS(Cart)= 0.00004692 RMS(Int)= 0.69935395 Iteration 50 RMS(Cart)= 0.00003682 RMS(Int)= 0.69935251 Iteration 51 RMS(Cart)= 0.00002893 RMS(Int)= 0.69935123 Iteration 52 RMS(Cart)= 0.00002274 RMS(Int)= 0.69935014 Iteration 53 RMS(Cart)= 0.00001789 RMS(Int)= 0.69934923 Iteration 54 RMS(Cart)= 0.00001408 RMS(Int)= 0.69934849 Iteration 55 RMS(Cart)= 0.00001108 RMS(Int)= 0.69934789 Iteration 56 RMS(Cart)= 0.00000872 RMS(Int)= 0.69934740 Iteration 57 RMS(Cart)= 0.00000686 RMS(Int)= 0.69934702 Iteration 58 RMS(Cart)= 0.00000540 RMS(Int)= 0.69934671 Iteration 59 RMS(Cart)= 0.00000425 RMS(Int)= 0.69934646 Iteration 60 RMS(Cart)= 0.00000335 RMS(Int)= 0.69934627 Iteration 61 RMS(Cart)= 0.00000264 RMS(Int)= 0.69934612 Iteration 62 RMS(Cart)= 0.00000207 RMS(Int)= 0.69934600 Iteration 63 RMS(Cart)= 0.00000163 RMS(Int)= 0.69934590 Iteration 64 RMS(Cart)= 0.00000129 RMS(Int)= 0.69934583 Iteration 65 RMS(Cart)= 0.00000101 RMS(Int)= 0.69934577 Iteration 66 RMS(Cart)= 0.00000080 RMS(Int)= 0.69934572 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.69934568 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.69934566 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.69934563 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.69934562 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.69934560 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.69934559 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.69934558 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.69934557 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.69934557 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5199 2.6283 0.1612 0.1084 0.6721 2 11.3758 7.2302 -4.2251 -4.1456 0.9812 3 2.0538 2.0660 0.0121 0.0121 1.0000 4 2.0570 2.0659 0.0090 0.0090 5 2.8424 2.6502 -0.1612 -0.1922 1.1919 6 2.0634 2.0634 0.0000 0.0000 7 2.9257 7.1322 4.2251 4.2065 0.9956 8 2.0781 2.0660 -0.0121 -0.0121 1.0000 9 2.0749 2.0659 -0.0090 -0.0090 10 2.8424 2.6502 -0.1612 -0.1922 1.1919 11 2.0749 2.0659 -0.0090 -0.0090 12 2.0781 2.0660 -0.0121 -0.0121 1.0000 13 2.5199 2.6283 0.1612 0.1084 0.6721 14 2.0634 2.0634 0.0000 0.0000 15 2.0570 2.0659 0.0090 0.0090 16 2.0538 2.0660 0.0121 0.0121 1.0000 17 0.4909 0.9552 0.7376 0.4643 0.6296 18 2.1268 2.1485 -0.1053 0.0216 -0.2051 19 2.1235 2.0976 -0.1039 -0.0259 0.2495 20 2.5379 1.7562 -0.3248 -0.7817 2.4067 21 1.6764 1.6846 0.1183 0.0082 0.0693 22 2.0328 1.9593 -0.0857 -0.0735 0.8579 23 2.1873 2.1401 0.0000 -0.0472 24 2.0764 2.0526 -0.0285 -0.0238 0.8352 25 2.0195 2.0677 0.0285 0.0483 1.6956 26 1.9660 0.9667 -0.7376 -0.9993 1.3549 27 1.9162 2.0201 0.1053 0.1039 0.9866 28 1.9158 2.1194 0.1039 0.2036 1.9608 29 1.8883 2.3894 0.3248 0.5012 1.5429 30 1.9131 1.7395 -0.1183 -0.1736 1.4667 31 1.8615 2.0240 0.0857 0.1626 1.8974 32 1.9660 0.9667 -0.7376 -0.9993 1.3549 33 1.9131 1.7395 -0.1183 -0.1736 1.4667 34 1.8883 2.3894 0.3248 0.5012 1.5429 35 1.9158 2.1194 0.1039 0.2036 1.9608 36 1.9162 2.0201 0.1053 0.1039 0.9866 37 1.8615 2.0240 0.0857 0.1626 1.8974 38 2.1873 2.1401 0.0000 -0.0472 39 2.0195 2.0677 0.0285 0.0483 1.6956 40 2.0764 2.0526 -0.0285 -0.0238 0.8352 41 0.4909 0.9552 0.7376 0.4643 0.6296 42 1.6764 1.6846 0.1183 0.0082 0.0693 43 2.5379 1.7562 -0.3248 -0.7817 2.4067 44 2.1235 2.0976 -0.1039 -0.0259 0.2495 45 2.1268 2.1485 -0.1053 0.0216 -0.2051 46 2.0328 1.9593 -0.0857 -0.0735 0.8579 47 0.4579 1.1934 -1.2639 0.7355 -0.5819 48 -2.6691 -1.7170 1.8633 0.9521 0.5110 49 3.1337 2.5715 -0.5130 -0.5623 1.0960 50 0.0067 -0.3389 -0.5274 -0.3456 0.6554 51 -0.0127 -0.1242 0.0398 -0.1115 -2.8022 52 -3.1397 -3.0346 0.0254 0.1051 4.1356 53 3.1416 3.1416 0.0000 0.0000 54 0.3986 1.0016 -0.7009 0.6030 -0.8604 55 -2.4047 -0.9910 1.7125 1.4138 0.8256 56 2.4047 0.9910 -1.7125 -1.4138 0.8256 57 -0.3383 -1.1490 0.7282 -0.8107 -1.1133 58 3.1416 3.1416 0.0000 0.0000 59 -0.3986 -1.0016 0.7009 -0.6030 -0.8604 60 3.1416 3.1416 0.0000 0.0000 61 0.3383 1.1490 -0.7282 0.8107 -1.1133 62 -2.0700 -1.2079 1.2639 0.8621 0.6821 63 2.1077 2.7940 0.5130 0.6862 1.3378 64 0.0669 0.1791 -0.0398 0.1122 -2.8190 65 1.0574 1.7006 -1.8633 0.6431 -0.3452 66 -1.0480 -0.5807 0.5274 0.4673 0.8861 67 -3.0889 3.0875 -0.0254 6.1764 -243.0246 68 3.1416 -3.1416 0.0000 -6.2832 69 -1.0032 -1.0178 0.7009 -0.0146 -0.0208 70 1.0202 1.5360 -1.7125 0.5158 -0.3012 71 -1.0202 -1.5360 1.7125 -0.5158 -0.3012 72 1.1182 0.5878 -0.7282 -0.5304 0.7283 73 3.1416 3.1416 0.0000 0.0000 74 1.0032 1.0178 -0.7009 0.0146 -0.0208 75 3.1416 3.1416 0.0000 0.0000 76 -1.1182 -0.5878 0.7282 0.5304 0.7283 77 2.0700 1.2079 -1.2639 -0.8621 0.6821 78 -1.0574 -1.7006 1.8633 -0.6431 -0.3452 79 -0.0669 -0.1791 0.0398 -0.1122 -2.8190 80 3.0889 -3.0875 0.0254 -6.1764 -243.0246 81 -2.1077 -2.7940 -0.5130 -0.6862 1.3378 82 1.0480 0.5807 -0.5274 -0.4673 0.8861 83 -0.4579 -1.1934 1.2639 -0.7355 -0.5819 84 0.0127 0.1242 -0.0398 0.1115 -2.8022 85 -3.1337 -2.5715 0.5130 0.5623 1.0960 86 2.6691 1.7170 -1.8633 -0.9521 0.5110 87 3.1397 3.0346 -0.0254 -0.1051 4.1356 88 -0.0067 0.3389 0.5274 0.3456 0.6554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3908 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 3.8261 6.0198 1.5482 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) 1.4024 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 3.7742 1.5482 6.0198 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) 1.4024 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) 1.3908 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) 54.7302 28.1259 112.6437 estimate D2E/DX2 ! ! A2 A(2,1,7) 123.0974 121.8594 109.7875 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.1824 121.6669 109.7658 estimate D2E/DX2 ! ! A4 A(6,1,7) 100.621 145.4108 108.1905 estimate D2E/DX2 ! ! A5 A(6,1,12) 96.5187 96.049 109.6106 estimate D2E/DX2 ! ! A6 A(7,1,12) 112.2611 116.4731 106.6539 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.6185 125.3202 125.3202 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6063 118.9689 115.706 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.4722 115.706 118.9689 estimate D2E/DX2 ! ! A10 A(2,3,4) 55.3871 112.6437 28.1259 estimate D2E/DX2 ! ! A11 A(2,3,13) 115.7427 109.7875 121.8594 estimate D2E/DX2 ! ! A12 A(2,3,14) 121.4338 109.7658 121.6669 estimate D2E/DX2 ! ! A13 A(4,3,13) 136.9049 108.1905 145.4108 estimate D2E/DX2 ! ! A14 A(4,3,14) 99.6651 109.6106 96.049 estimate D2E/DX2 ! ! A15 A(13,3,14) 115.9692 106.6539 116.4731 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.3871 112.6437 28.1259 estimate D2E/DX2 ! ! A17 A(3,4,15) 99.6651 109.6106 96.049 estimate D2E/DX2 ! ! A18 A(3,4,16) 136.9049 108.1905 145.4108 estimate D2E/DX2 ! ! A19 A(5,4,15) 121.4338 109.7658 121.6669 estimate D2E/DX2 ! ! A20 A(5,4,16) 115.7427 109.7875 121.8594 estimate D2E/DX2 ! ! A21 A(15,4,16) 115.9692 106.6539 116.4731 estimate D2E/DX2 ! ! A22 A(4,5,6) 122.6185 125.3202 125.3202 estimate D2E/DX2 ! ! A23 A(4,5,9) 118.4722 115.706 118.9689 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6063 118.9689 115.706 estimate D2E/DX2 ! ! A25 A(1,6,5) 54.7302 28.1259 112.6437 estimate D2E/DX2 ! ! A26 A(1,6,10) 96.5187 96.049 109.6106 estimate D2E/DX2 ! ! A27 A(1,6,11) 100.621 145.4108 108.1905 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.1824 121.6669 109.7658 estimate D2E/DX2 ! ! A29 A(5,6,11) 123.0974 121.8594 109.7875 estimate D2E/DX2 ! ! A30 A(10,6,11) 112.2611 116.4731 106.6539 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 68.3757 26.236 -118.6013 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -98.3755 -152.9275 60.5865 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 147.3336 179.5484 120.7643 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -19.4176 0.3848 -60.0479 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -7.1184 -0.7281 3.8328 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -173.8696 -179.8917 -176.9794 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 57.3858 22.8354 -57.4787 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -56.7793 -137.7815 58.4542 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 56.7793 137.7815 -58.4542 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -65.8349 -19.3831 64.0671 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -57.3858 -22.8354 57.4787 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 65.8349 19.3831 -64.0671 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -69.2074 -118.6013 26.236 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 160.0835 120.7643 179.5484 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 10.2614 3.8328 -0.7281 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 97.4348 60.5865 -152.9275 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -33.2744 -60.0479 0.3848 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 176.9036 -176.9794 -179.8917 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -180.0 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -58.315 -57.4787 22.8354 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 88.0082 58.4542 -137.7815 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -88.0082 -58.4542 137.7815 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 33.6768 64.0671 -19.3831 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 58.315 57.4787 -22.8354 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -33.6768 -64.0671 19.3831 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 69.2074 118.6013 -26.236 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -97.4348 -60.5865 152.9275 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -10.2614 -3.8328 0.7281 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -176.9036 176.9794 179.8917 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -160.0835 -120.7643 -179.5484 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 33.2744 60.0479 -0.3848 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -68.3757 -26.236 118.6013 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 7.1184 0.7281 -3.8328 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -147.3336 -179.5484 -120.7643 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 98.3755 152.9275 -60.5865 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 173.8696 179.8917 176.9794 estimate D2E/DX2 ! ! D42 D(9,5,6,11) 19.4176 -0.3848 60.0479 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 -8.150705 -0.791657 2.217683 2 6 0 -7.241431 0.083875 2.801734 3 6 0 -7.110429 1.419778 2.395450 4 6 0 -6.092833 -1.562450 0.318082 5 6 0 -5.961831 -0.226548 -0.088202 6 6 0 -5.052557 0.648984 0.495849 7 1 0 -7.962117 -1.862986 2.108400 8 1 0 -6.467721 -0.343507 3.442783 9 1 0 -6.735541 0.200834 -0.729251 10 1 0 -4.323917 0.280461 1.222787 11 1 0 -5.241144 1.720314 0.605132 12 1 0 -8.879345 -0.423134 1.490745 13 1 0 -6.634725 2.090690 3.115754 14 1 0 -7.829626 1.881518 1.713749 15 1 0 -5.373636 -2.024191 0.999783 16 1 0 -6.568537 -2.233362 -0.402222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390845 0.000000 3 C 2.450350 1.402449 0.000000 4 C 2.904727 3.193460 3.774207 0.000000 5 C 3.229183 3.175762 3.193460 1.402449 0.000000 6 C 3.826052 3.229183 2.904727 2.450350 1.390845 7 H 1.093277 2.188691 3.403573 2.605721 3.391775 8 H 2.129353 1.091892 2.149221 3.374925 3.568958 9 H 3.416453 3.568958 3.374925 2.149221 1.091892 10 H 4.096774 3.323192 3.230763 2.709959 2.158359 11 H 4.168436 3.391775 2.605721 3.403573 2.188691 12 H 1.093236 2.158359 2.709959 3.230762 3.323192 13 H 3.378261 2.119907 1.093277 4.633146 4.010948 14 H 2.739143 2.182019 1.093236 4.101860 3.343595 15 H 3.273306 3.343595 4.101860 1.093236 2.182019 16 H 3.383145 4.010948 4.633146 1.093277 2.119907 6 7 8 9 10 6 C 0.000000 7 H 4.168436 0.000000 8 H 3.416453 2.514482 0.000000 9 H 2.129353 3.717003 4.215911 0.000000 10 H 1.093236 4.314531 3.148589 3.103663 0.000000 11 H 1.093277 4.743790 3.717003 2.514482 1.815483 12 H 4.096774 1.815483 3.103663 3.148589 4.617226 13 H 3.383145 4.290488 2.461737 4.285532 3.492862 14 H 3.273306 3.767575 3.129710 3.160691 3.885154 15 H 2.739143 2.820506 3.160691 3.129710 2.542256 16 H 3.378261 2.895249 4.285531 2.461737 3.741428 11 12 13 14 15 11 H 0.000000 12 H 4.314531 0.000000 13 H 2.895249 3.741428 0.000000 14 H 2.820506 2.542256 1.853957 0.000000 15 H 3.767575 3.885154 4.795823 4.668640 0.000000 16 H 4.290488 3.492862 5.574761 4.795823 1.853957 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549074 -0.720320 0.860917 2 6 0 -0.639800 0.155211 1.444968 3 6 0 -0.508798 1.491114 1.038684 4 6 0 0.508798 -1.491114 -1.038684 5 6 0 0.639800 -0.155211 -1.444968 6 6 0 1.549074 0.720320 -0.860917 7 1 0 -1.360486 -1.791650 0.751634 8 1 0 0.133910 -0.272170 2.086017 9 1 0 -0.133910 0.272170 -2.086017 10 1 0 2.277714 0.351798 -0.133979 11 1 0 1.360486 1.791650 -0.751634 12 1 0 -2.277714 -0.351798 0.133979 13 1 0 -0.033094 2.162026 1.758988 14 1 0 -1.227995 1.952855 0.356983 15 1 0 1.227995 -1.952855 -0.356983 16 1 0 0.033094 -2.162026 -1.758988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768546 2.5905872 1.8549938 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 212.5766220156 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. 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) = -231.516777466 A.U. after 12 cycles Convg = 0.1968D-08 -V/T = 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.18785 -11.18773 -11.18023 -11.18012 -11.17742 Alpha occ. eigenvalues -- -11.17711 -1.06859 -1.05098 -0.91356 -0.89237 Alpha occ. eigenvalues -- -0.75103 -0.75061 -0.64165 -0.63760 -0.59577 Alpha occ. eigenvalues -- -0.58899 -0.53227 -0.52660 -0.50167 -0.49928 Alpha occ. eigenvalues -- -0.43176 -0.34916 -0.22606 Alpha virt. eigenvalues -- 0.02941 0.19759 0.23423 0.27795 0.28710 Alpha virt. eigenvalues -- 0.30932 0.31980 0.31985 0.35108 0.37344 Alpha virt. eigenvalues -- 0.37360 0.37821 0.40418 0.51942 0.55093 Alpha virt. eigenvalues -- 0.58450 0.59582 0.86961 0.87986 0.89154 Alpha virt. eigenvalues -- 0.92838 0.93929 1.01181 1.03581 1.04561 Alpha virt. eigenvalues -- 1.05151 1.07243 1.10015 1.11141 1.11460 Alpha virt. eigenvalues -- 1.15378 1.25203 1.28071 1.28440 1.32302 Alpha virt. eigenvalues -- 1.32475 1.34974 1.36167 1.38781 1.40749 Alpha virt. eigenvalues -- 1.42213 1.44706 1.47920 1.56458 1.62275 Alpha virt. eigenvalues -- 1.62811 1.77445 1.83937 2.03975 2.13660 Alpha virt. eigenvalues -- 2.14977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.289092 0.438852 -0.095084 0.054040 -0.007096 -0.008467 2 C 0.438852 5.212703 0.431944 -0.006285 -0.015484 -0.007096 3 C -0.095084 0.431944 5.287408 -0.007743 -0.006285 0.054040 4 C 0.054040 -0.006285 -0.007743 5.287408 0.431944 -0.095084 5 C -0.007096 -0.015484 -0.006285 0.431944 5.212703 0.438852 6 C -0.008467 -0.007096 0.054040 -0.095084 0.438852 5.289092 7 H 0.375635 -0.041211 0.002264 0.007649 0.000129 -0.000187 8 H -0.038062 0.398077 -0.037092 0.000708 0.000078 -0.000438 9 H -0.000438 0.000078 0.000708 -0.037092 0.398077 -0.038062 10 H -0.000060 0.000126 0.000711 0.000215 -0.053415 0.389259 11 H -0.000187 0.000129 0.007649 0.002264 -0.041211 0.375635 12 H 0.389259 -0.053415 0.000215 0.000711 0.000126 -0.000060 13 H 0.003479 -0.054080 0.381352 0.000042 0.000008 -0.001358 14 H 0.000498 -0.047528 0.389084 0.000070 0.000097 -0.000687 15 H -0.000687 0.000097 0.000070 0.389084 -0.047528 0.000498 16 H -0.001358 0.000008 0.000042 0.381352 -0.054080 0.003479 7 8 9 10 11 12 1 C 0.375635 -0.038062 -0.000438 -0.000060 -0.000187 0.389259 2 C -0.041211 0.398077 0.000078 0.000126 0.000129 -0.053415 3 C 0.002264 -0.037092 0.000708 0.000711 0.007649 0.000215 4 C 0.007649 0.000708 -0.037092 0.000215 0.002264 0.000711 5 C 0.000129 0.000078 0.398077 -0.053415 -0.041211 0.000126 6 C -0.000187 -0.000438 -0.038062 0.389259 0.375635 -0.000060 7 H 0.457732 -0.001091 -0.000010 -0.000002 -0.000004 -0.025988 8 H -0.001091 0.452933 0.000006 0.000146 -0.000010 0.001995 9 H -0.000010 0.000006 0.452933 0.001995 -0.001091 0.000146 10 H -0.000002 0.000146 0.001995 0.482490 -0.025988 0.000001 11 H -0.000004 -0.000010 -0.001091 -0.025988 0.457732 -0.000002 12 H -0.025988 0.001995 0.000146 0.000001 -0.000002 0.482490 13 H -0.000048 -0.001897 -0.000003 0.000010 -0.000270 0.000041 14 H 0.000048 0.001762 0.000149 0.000018 -0.000232 0.001811 15 H -0.000232 0.000149 0.001762 0.001811 0.000048 0.000018 16 H -0.000270 -0.000003 -0.001897 0.000041 -0.000048 0.000010 13 14 15 16 1 C 0.003479 0.000498 -0.000687 -0.001358 2 C -0.054080 -0.047528 0.000097 0.000008 3 C 0.381352 0.389084 0.000070 0.000042 4 C 0.000042 0.000070 0.389084 0.381352 5 C 0.000008 0.000097 -0.047528 -0.054080 6 C -0.001358 -0.000687 0.000498 0.003479 7 H -0.000048 0.000048 -0.000232 -0.000270 8 H -0.001897 0.001762 0.000149 -0.000003 9 H -0.000003 0.000149 0.001762 -0.001897 10 H 0.000010 0.000018 0.001811 0.000041 11 H -0.000270 -0.000232 0.000048 -0.000048 12 H 0.000041 0.001811 0.000018 0.000010 13 H 0.490835 -0.024204 0.000000 0.000000 14 H -0.024204 0.470565 0.000001 0.000000 15 H 0.000000 0.000001 0.470565 -0.024204 16 H 0.000000 0.000000 -0.024204 0.490835 Mulliken atomic charges: 1 1 C -0.399415 2 C -0.256914 3 C -0.409282 4 C -0.409282 5 C -0.256914 6 C -0.399415 7 H 0.225587 8 H 0.222740 9 H 0.222740 10 H 0.202641 11 H 0.225587 12 H 0.202641 13 H 0.206093 14 H 0.208550 15 H 0.208550 16 H 0.206093 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028813 2 C -0.034174 3 C 0.005361 4 C 0.005361 5 C -0.034174 6 C 0.028813 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 709.8486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8581 YY= -36.1147 ZZ= -41.3605 XY= -1.0712 XZ= 5.2501 YZ= 0.6697 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4136 YY= 3.3297 ZZ= -1.9161 XY= -1.0712 XZ= 5.2501 YZ= 0.6697 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -323.4288 YYYY= -300.2997 ZZZZ= -375.8412 XXXY= -17.9354 XXXZ= 121.4429 YYYX= -13.1238 YYYZ= -41.3843 ZZZX= 125.2275 ZZZY= -43.9162 XXYY= -105.7091 XXZZ= -133.7279 YYZZ= -109.2824 XXYZ= -15.5657 YYXZ= 37.3742 ZZXY= -3.8899 N-N= 2.125766220156D+02 E-N=-9.625524147434D+02 KE= 2.304624482146D+02 Symmetry AG KE= 1.140019355253D+02 Symmetry AU KE= 1.164605126892D+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 0.035940406 -0.005702922 -0.044375067 2 6 -0.005831345 -0.003782927 -0.021581508 3 6 -0.004842252 -0.011515475 0.027003160 4 6 0.004842252 0.011515475 -0.027003160 5 6 0.005831345 0.003782927 0.021581508 6 6 -0.035940406 0.005702922 0.044375067 7 1 -0.010251410 0.009026945 0.024040613 8 1 -0.011899739 0.008225033 -0.001510232 9 1 0.011899739 -0.008225033 0.001510232 10 1 -0.005650575 0.000240079 -0.013131050 11 1 0.010251410 -0.009026945 -0.024040613 12 1 0.005650575 -0.000240079 0.013131050 13 1 0.005235742 -0.003275795 -0.019236039 14 1 0.010430010 -0.008715557 0.006498352 15 1 -0.010430010 0.008715557 -0.006498352 16 1 -0.005235742 0.003275795 0.019236039 ------------------------------------------------------------------- Cartesian Forces: Max 0.044375067 RMS 0.016467521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021538781 RMS 0.008450898 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 --- 0.00471 0.01013 0.01054 0.02089 0.02135 Eigenvalues --- 0.02167 0.02171 0.02475 0.03129 0.03331 Eigenvalues --- 0.03407 0.04028 0.04277 0.04435 0.06534 Eigenvalues --- 0.06707 0.09757 0.09863 0.11051 0.11094 Eigenvalues --- 0.11373 0.11966 0.13297 0.13372 0.15526 Eigenvalues --- 0.15569 0.17088 0.21795 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34595 0.34595 0.41539 0.43959 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D24 D25 D30 D26 1 0.26966 0.24413 0.24413 0.24195 0.24195 D22 D7 D23 D28 D29 1 0.21860 0.21859 0.21643 0.21643 0.21425 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05944 -0.05944 0.00780 0.02475 2 R2 -0.62542 0.62542 -0.01211 0.01013 3 R3 0.00161 -0.00161 0.00000 0.01054 4 R4 0.00119 -0.00119 0.00000 0.02089 5 R5 -0.04431 0.04431 0.00915 0.02135 6 R6 0.00000 0.00000 0.00129 0.02167 7 R7 0.61529 -0.61529 0.00000 0.02171 8 R8 -0.00161 0.00161 0.00000 0.00471 9 R9 -0.00119 0.00119 0.00532 0.03129 10 R10 -0.04431 0.04431 0.01157 0.03331 11 R11 -0.00119 0.00119 0.00000 0.03407 12 R12 -0.00161 0.00161 0.00000 0.04028 13 R13 0.05944 -0.05944 0.01212 0.04277 14 R14 0.00000 0.00000 0.00000 0.04435 15 R15 0.00119 -0.00119 0.00433 0.06534 16 R16 0.00161 -0.00161 0.00000 0.06707 17 A1 0.06533 -0.06533 0.00000 0.09757 18 A2 0.02448 -0.02448 -0.00043 0.09863 19 A3 -0.01712 0.01712 0.00470 0.11051 20 A4 -0.11646 0.11646 0.00000 0.11094 21 A5 0.01460 -0.01460 0.00000 0.11373 22 A6 -0.02397 0.02397 0.00128 0.11966 23 A7 0.00933 -0.00933 -0.00654 0.13297 24 A8 0.00621 -0.00621 0.00000 0.13372 25 A9 -0.01518 0.01518 0.00000 0.15526 26 A10 -0.09298 0.09298 -0.00118 0.15569 27 A11 -0.01876 0.01876 0.00000 0.17088 28 A12 0.02672 -0.02672 0.01861 0.21795 29 A13 0.01543 -0.01543 -0.00024 0.34436 30 A14 0.00473 -0.00473 -0.00280 0.34437 31 A15 0.01946 -0.01946 -0.01127 0.34437 32 A16 -0.09298 0.09298 -0.00517 0.34437 33 A17 0.00473 -0.00473 0.00103 0.34441 34 A18 0.01543 -0.01543 0.00000 0.34441 35 A19 0.02672 -0.02672 -0.01359 0.34441 36 A20 -0.01876 0.01876 0.00000 0.34441 37 A21 0.01946 -0.01946 -0.00613 0.34595 38 A22 0.00933 -0.00933 -0.00641 0.34595 39 A23 -0.01518 0.01518 -0.01153 0.41539 40 A24 0.00621 -0.00621 -0.00479 0.43959 41 A25 0.06533 -0.06533 0.00000 0.45217 42 A26 0.01460 -0.01460 0.00000 0.47172 43 A27 -0.11646 0.11646 0.000001000.00000 44 A28 -0.01712 0.01712 0.000001000.00000 45 A29 0.02448 -0.02448 0.000001000.00000 46 A30 -0.02397 0.02397 0.000001000.00000 47 D1 0.09173 -0.09173 0.000001000.00000 48 D2 0.09195 -0.09195 0.000001000.00000 49 D3 -0.04713 0.04713 0.000001000.00000 50 D4 -0.04690 0.04690 0.000001000.00000 51 D5 0.00421 -0.00421 0.000001000.00000 52 D6 0.00443 -0.00443 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.05355 -0.05355 0.000001000.00000 55 D9 0.09909 -0.09909 0.000001000.00000 56 D10 -0.09909 0.09909 0.000001000.00000 57 D11 -0.04554 0.04554 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.05355 0.05355 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04554 -0.04554 0.000001000.00000 62 D16 0.06855 -0.06855 0.000001000.00000 63 D17 0.04441 -0.04441 0.000001000.00000 64 D18 -0.01623 0.01623 0.000001000.00000 65 D19 0.07105 -0.07105 0.000001000.00000 66 D20 0.04691 -0.04691 0.000001000.00000 67 D21 -0.01373 0.01373 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.05069 -0.05069 0.000001000.00000 70 D24 0.13736 -0.13736 0.000001000.00000 71 D25 -0.13736 0.13736 0.000001000.00000 72 D26 -0.08667 0.08667 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.05069 0.05069 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.08667 -0.08667 0.000001000.00000 77 D31 -0.06855 0.06855 0.000001000.00000 78 D32 -0.07105 0.07105 0.000001000.00000 79 D33 0.01623 -0.01623 0.000001000.00000 80 D34 0.01373 -0.01373 0.000001000.00000 81 D35 -0.04441 0.04441 0.000001000.00000 82 D36 -0.04691 0.04691 0.000001000.00000 83 D37 -0.09173 0.09173 0.000001000.00000 84 D38 -0.00421 0.00421 0.000001000.00000 85 D39 0.04713 -0.04713 0.000001000.00000 86 D40 -0.09195 0.09195 0.000001000.00000 87 D41 -0.00443 0.00443 0.000001000.00000 88 D42 0.04690 -0.04690 0.000001000.00000 RFO step: Lambda0=2.700283122D-02 Lambda=-1.70390886D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.092 Iteration 1 RMS(Cart)= 0.04510946 RMS(Int)= 0.00337142 Iteration 2 RMS(Cart)= 0.00500483 RMS(Int)= 0.00016813 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00016811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016811 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62832 -0.01106 0.00000 0.01750 0.01769 2.64601 R2 7.23019 -0.01953 0.00000 -0.23246 -0.23272 6.99747 R3 2.06599 -0.01302 0.00000 -0.00114 -0.00114 2.06485 R4 2.06592 -0.01258 0.00000 -0.00122 -0.00122 2.06470 R5 2.65024 -0.01225 0.00000 -0.01583 -0.01574 2.63451 R6 2.06338 -0.01254 0.00000 -0.00159 -0.00159 2.06179 R7 7.13222 -0.01808 0.00000 0.17195 0.17200 7.30422 R8 2.06599 -0.01241 0.00000 -0.00209 -0.00209 2.06390 R9 2.06592 -0.01459 0.00000 -0.00223 -0.00223 2.06368 R10 2.65024 -0.01225 0.00000 -0.01583 -0.01574 2.63451 R11 2.06592 -0.01459 0.00000 -0.00223 -0.00223 2.06368 R12 2.06599 -0.01241 0.00000 -0.00209 -0.00209 2.06390 R13 2.62832 -0.01106 0.00000 0.01750 0.01769 2.64601 R14 2.06338 -0.01254 0.00000 -0.00159 -0.00159 2.06179 R15 2.06592 -0.01258 0.00000 -0.00122 -0.00122 2.06470 R16 2.06599 -0.01302 0.00000 -0.00114 -0.00114 2.06485 A1 0.95522 -0.00240 0.00000 0.02005 0.02024 0.97546 A2 2.14845 0.00162 0.00000 0.00629 0.00652 2.15498 A3 2.09758 0.00052 0.00000 -0.00380 -0.00399 2.09358 A4 1.75617 0.01335 0.00000 -0.02904 -0.02915 1.72702 A5 1.68457 0.00107 0.00000 0.00487 0.00496 1.68953 A6 1.95933 0.00326 0.00000 -0.00416 -0.00420 1.95513 A7 2.14010 0.02154 0.00000 0.00628 0.00640 2.14650 A8 2.05262 -0.00933 0.00000 0.00071 0.00069 2.05330 A9 2.06773 -0.01136 0.00000 -0.00679 -0.00687 2.06086 A10 0.96669 -0.00241 0.00000 -0.03163 -0.03119 0.93550 A11 2.02009 0.00529 0.00000 -0.00202 -0.00208 2.01801 A12 2.11942 -0.00355 0.00000 0.00823 0.00785 2.12727 A13 2.38944 -0.00080 0.00000 0.00339 0.00286 2.39230 A14 1.73948 -0.00390 0.00000 -0.00066 -0.00039 1.73910 A15 2.02405 0.00193 0.00000 0.00652 0.00649 2.03053 A16 0.96669 -0.00241 0.00000 -0.03163 -0.03119 0.93550 A17 1.73948 -0.00390 0.00000 -0.00066 -0.00039 1.73910 A18 2.38944 -0.00080 0.00000 0.00339 0.00286 2.39230 A19 2.11942 -0.00355 0.00000 0.00823 0.00785 2.12727 A20 2.02009 0.00529 0.00000 -0.00202 -0.00208 2.01801 A21 2.02405 0.00193 0.00000 0.00652 0.00649 2.03053 A22 2.14010 0.02154 0.00000 0.00628 0.00640 2.14650 A23 2.06773 -0.01136 0.00000 -0.00679 -0.00687 2.06086 A24 2.05262 -0.00933 0.00000 0.00071 0.00069 2.05330 A25 0.95522 -0.00240 0.00000 0.02005 0.02024 0.97546 A26 1.68457 0.00107 0.00000 0.00487 0.00496 1.68953 A27 1.75617 0.01335 0.00000 -0.02904 -0.02915 1.72702 A28 2.09758 0.00052 0.00000 -0.00380 -0.00399 2.09358 A29 2.14845 0.00162 0.00000 0.00629 0.00652 2.15498 A30 1.95933 0.00326 0.00000 -0.00416 -0.00420 1.95513 D1 1.19338 -0.00240 0.00000 0.02465 0.02459 1.21797 D2 -1.71698 -0.00498 0.00000 0.02460 0.02446 -1.69252 D3 2.57146 0.01386 0.00000 -0.00712 -0.00710 2.56436 D4 -0.33890 0.01128 0.00000 -0.00717 -0.00723 -0.34613 D5 -0.12424 -0.00162 0.00000 -0.00149 -0.00145 -0.12569 D6 -3.03460 -0.00420 0.00000 -0.00154 -0.00159 -3.03618 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.00157 -0.00060 0.00000 0.01489 0.01473 1.01630 D9 -0.99099 -0.00706 0.00000 0.02404 0.02383 -0.96716 D10 0.99099 0.00706 0.00000 -0.02404 -0.02383 0.96716 D11 -1.14904 0.00646 0.00000 -0.00915 -0.00911 -1.15814 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.00157 0.00060 0.00000 -0.01489 -0.01473 -1.01630 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.14904 -0.00646 0.00000 0.00915 0.00911 1.15814 D16 -1.20790 0.00302 0.00000 0.02758 0.02751 -1.18039 D17 2.79398 0.00671 0.00000 0.02379 0.02349 2.81748 D18 0.17910 -0.00146 0.00000 -0.00380 -0.00387 0.17522 D19 1.70056 0.00592 0.00000 0.02860 0.02860 1.72916 D20 -0.58075 0.00961 0.00000 0.02481 0.02459 -0.55616 D21 3.08755 0.00144 0.00000 -0.00278 -0.00278 3.08477 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.01779 -0.00109 0.00000 0.01778 0.01787 -0.99992 D24 1.53603 -0.00647 0.00000 0.03853 0.03847 1.57450 D25 -1.53603 0.00647 0.00000 -0.03853 -0.03847 -1.57450 D26 0.58777 0.00538 0.00000 -0.02074 -0.02060 0.56717 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.01779 0.00109 0.00000 -0.01778 -0.01787 0.99992 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.58777 -0.00538 0.00000 0.02074 0.02060 -0.56717 D31 1.20790 -0.00302 0.00000 -0.02758 -0.02751 1.18039 D32 -1.70056 -0.00592 0.00000 -0.02860 -0.02860 -1.72916 D33 -0.17910 0.00146 0.00000 0.00380 0.00387 -0.17522 D34 -3.08755 -0.00144 0.00000 0.00278 0.00278 -3.08477 D35 -2.79398 -0.00671 0.00000 -0.02379 -0.02349 -2.81748 D36 0.58075 -0.00961 0.00000 -0.02481 -0.02459 0.55616 D37 -1.19338 0.00240 0.00000 -0.02465 -0.02459 -1.21797 D38 0.12424 0.00162 0.00000 0.00149 0.00145 0.12569 D39 -2.57146 -0.01386 0.00000 0.00712 0.00710 -2.56436 D40 1.71698 0.00498 0.00000 -0.02460 -0.02446 1.69252 D41 3.03460 0.00420 0.00000 0.00154 0.00159 3.03618 D42 0.33890 -0.01128 0.00000 0.00717 0.00723 0.34613 Item Value Threshold Converged? Maximum Force 0.021539 0.000450 NO RMS Force 0.008451 0.000300 NO Maximum Displacement 0.138273 0.001800 NO RMS Displacement 0.048842 0.001200 NO Predicted change in Energy= 5.608468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.103244 -0.773675 2.181234 2 6 0 -7.217710 0.121643 2.793456 3 6 0 -7.112179 1.460366 2.418946 4 6 0 -6.091083 -1.603038 0.294586 5 6 0 -5.985552 -0.264316 -0.079924 6 6 0 -5.100018 0.631003 0.532298 7 1 0 -7.888947 -1.836774 2.047692 8 1 0 -6.440127 -0.294801 3.435589 9 1 0 -6.763134 0.152128 -0.722057 10 1 0 -4.370548 0.265704 1.259061 11 1 0 -5.314315 1.694101 0.665840 12 1 0 -8.832714 -0.408376 1.454471 13 1 0 -6.639679 2.119597 3.150380 14 1 0 -7.826105 1.926430 1.736540 15 1 0 -5.377157 -2.069103 0.976992 16 1 0 -6.563583 -2.262270 -0.436848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400208 0.000000 3 C 2.455536 1.394121 0.000000 4 C 2.880291 3.238544 3.865228 0.000000 5 C 3.139570 3.150158 3.238544 1.394121 0.000000 6 C 3.702901 3.139570 2.880291 2.455536 1.400208 7 H 1.092673 2.200482 3.407686 2.521969 3.259185 8 H 2.137448 1.091052 2.136779 3.420412 3.544912 9 H 3.328979 3.544912 3.420412 2.136779 1.091052 10 H 3.982930 3.237508 3.207662 2.717103 2.163802 11 H 4.020505 3.259185 2.521969 3.407686 2.200482 12 H 1.092591 2.163802 2.717103 3.207662 3.237508 13 H 3.384124 2.110292 1.092171 4.723826 4.067652 14 H 2.750478 2.178180 1.092055 4.188876 3.389181 15 H 3.249597 3.389181 4.188876 1.092055 2.178180 16 H 3.382428 4.067652 4.723826 1.092171 2.110292 6 7 8 9 10 6 C 0.000000 7 H 4.020505 0.000000 8 H 3.328979 2.530418 0.000000 9 H 2.137448 3.590918 4.194055 0.000000 10 H 1.092591 4.173905 3.055258 3.108407 0.000000 11 H 1.092673 4.583156 3.590918 2.530418 1.811885 12 H 3.982930 1.811885 3.108407 3.055258 4.517023 13 H 3.382428 4.292955 2.439361 4.345336 3.487544 14 H 3.249597 3.776568 3.121148 3.212904 3.863531 15 H 2.750478 2.740340 3.212904 3.121148 2.558153 16 H 3.384124 2.847906 4.345336 2.439361 3.751821 11 12 13 14 15 11 H 0.000000 12 H 4.173905 0.000000 13 H 2.847906 3.751821 0.000000 14 H 2.740340 2.558153 1.855765 0.000000 15 H 3.776568 3.863531 4.884955 4.747478 0.000000 16 H 4.292955 3.487544 5.663457 4.884955 1.855765 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501613 -0.702339 0.824468 2 6 0 -0.616079 0.192980 1.436690 3 6 0 -0.510548 1.531702 1.062180 4 6 0 0.510548 -1.531702 -1.062180 5 6 0 0.616079 -0.192980 -1.436690 6 6 0 1.501613 0.702339 -0.824468 7 1 0 -1.287316 -1.765438 0.690926 8 1 0 0.161503 -0.223464 2.078823 9 1 0 -0.161503 0.223464 -2.078823 10 1 0 2.231083 0.337040 -0.097705 11 1 0 1.287316 1.765438 -0.690926 12 1 0 -2.231083 -0.337040 0.097705 13 1 0 -0.038048 2.190933 1.793614 14 1 0 -1.224474 1.997766 0.379774 15 1 0 1.224474 -1.997766 -0.379774 16 1 0 0.038048 -2.190933 -1.793614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4150499 2.6161373 1.8734685 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.2072587560 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.516133945 A.U. after 11 cycles Convg = 0.4416D-08 -V/T = 2.0045 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 0.036803729 0.000434384 -0.037936152 2 6 -0.010596904 -0.015125103 -0.023040695 3 6 -0.004427235 -0.010423599 0.023480465 4 6 0.004427235 0.010423599 -0.023480465 5 6 0.010596904 0.015125103 0.023040695 6 6 -0.036803729 -0.000434384 0.037936152 7 1 -0.010130496 0.007620100 0.025008102 8 1 -0.012143007 0.006895417 -0.001148638 9 1 0.012143007 -0.006895417 0.001148638 10 1 -0.005491131 -0.000085923 -0.012450930 11 1 0.010130496 -0.007620100 -0.025008102 12 1 0.005491131 0.000085923 0.012450930 13 1 0.005318162 -0.001864189 -0.019205799 14 1 0.009825239 -0.008315251 0.006341255 15 1 -0.009825239 0.008315251 -0.006341255 16 1 -0.005318162 0.001864189 0.019205799 ------------------------------------------------------------------- Cartesian Forces: Max 0.037936152 RMS 0.015968053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019789279 RMS 0.008367136 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 --- 0.00473 0.01042 0.01192 0.01987 0.02026 Eigenvalues --- 0.02157 0.02170 0.02391 0.03030 0.03307 Eigenvalues --- 0.03423 0.04084 0.04386 0.04462 0.06479 Eigenvalues --- 0.06830 0.09713 0.10158 0.10994 0.11016 Eigenvalues --- 0.11491 0.12004 0.13352 0.13426 0.15538 Eigenvalues --- 0.15576 0.17104 0.21801 0.34436 0.34437 Eigenvalues --- 0.34437 0.34438 0.34440 0.34441 0.34441 Eigenvalues --- 0.34443 0.34595 0.34595 0.41549 0.43845 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D24 D26 D30 1 0.27552 0.24922 0.24922 0.24678 0.24678 D22 D28 D23 D29 D7 1 0.22293 0.22049 0.22049 0.21805 0.21330 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06237 -0.06237 0.01589 0.02391 2 R2 -0.62834 0.62834 0.00000 0.01042 3 R3 0.00159 -0.00159 -0.00952 0.01192 4 R4 0.00116 -0.00116 0.00000 0.01987 5 R5 -0.04542 0.04542 0.00860 0.02026 6 R6 -0.00002 0.00002 0.00291 0.02157 7 R7 0.61235 -0.61235 0.00000 0.02170 8 R8 -0.00162 0.00162 0.00000 0.00473 9 R9 -0.00120 0.00120 0.00454 0.03030 10 R10 -0.04542 0.04542 0.00000 0.03307 11 R11 -0.00120 0.00120 0.01191 0.03423 12 R12 -0.00162 0.00162 0.00000 0.04084 13 R13 0.06237 -0.06237 0.01261 0.04386 14 R14 -0.00002 0.00002 0.00000 0.04462 15 R15 0.00116 -0.00116 0.00447 0.06479 16 R16 0.00159 -0.00159 0.00000 0.06830 17 A1 0.06623 -0.06623 0.00000 0.09713 18 A2 0.02335 -0.02335 0.00032 0.10158 19 A3 -0.01727 0.01727 -0.00430 0.10994 20 A4 -0.11787 0.11787 0.00000 0.11016 21 A5 0.01726 -0.01726 0.00000 0.11491 22 A6 -0.02215 0.02215 0.00054 0.12004 23 A7 0.00265 -0.00265 -0.00675 0.13352 24 A8 0.01070 -0.01070 0.00000 0.13426 25 A9 -0.01225 0.01225 0.00000 0.15538 26 A10 -0.09051 0.09051 0.00028 0.15576 27 A11 -0.02125 0.02125 0.00000 0.17104 28 A12 0.02703 -0.02703 0.01694 0.21801 29 A13 0.01166 -0.01166 -0.00498 0.34436 30 A14 0.00730 -0.00730 0.00000 0.34437 31 A15 0.01927 -0.01927 0.00000 0.34437 32 A16 -0.09051 0.09051 -0.00874 0.34438 33 A17 0.00730 -0.00730 -0.00686 0.34440 34 A18 0.01166 -0.01166 0.00000 0.34441 35 A19 0.02703 -0.02703 0.00000 0.34441 36 A20 -0.02125 0.02125 -0.01290 0.34443 37 A21 0.01927 -0.01927 0.00000 0.34595 38 A22 0.00265 -0.00265 -0.00855 0.34595 39 A23 -0.01225 0.01225 -0.01003 0.41549 40 A24 0.01070 -0.01070 -0.01107 0.43845 41 A25 0.06623 -0.06623 0.00000 0.45217 42 A26 0.01726 -0.01726 0.00000 0.47172 43 A27 -0.11787 0.11787 0.000001000.00000 44 A28 -0.01727 0.01727 0.000001000.00000 45 A29 0.02335 -0.02335 0.000001000.00000 46 A30 -0.02215 0.02215 0.000001000.00000 47 D1 0.09567 -0.09567 0.000001000.00000 48 D2 0.09165 -0.09165 0.000001000.00000 49 D3 -0.04184 0.04184 0.000001000.00000 50 D4 -0.04585 0.04585 0.000001000.00000 51 D5 0.00730 -0.00730 0.000001000.00000 52 D6 0.00328 -0.00328 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.05238 -0.05238 0.000001000.00000 55 D9 0.09484 -0.09484 0.000001000.00000 56 D10 -0.09484 0.09484 0.000001000.00000 57 D11 -0.04246 0.04246 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.05238 0.05238 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04246 -0.04246 0.000001000.00000 62 D16 0.06514 -0.06514 0.000001000.00000 63 D17 0.03834 -0.03834 0.000001000.00000 64 D18 -0.02037 0.02037 0.000001000.00000 65 D19 0.07204 -0.07204 0.000001000.00000 66 D20 0.04524 -0.04524 0.000001000.00000 67 D21 -0.01346 0.01346 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.05335 -0.05335 0.000001000.00000 70 D24 0.14114 -0.14114 0.000001000.00000 71 D25 -0.14114 0.14114 0.000001000.00000 72 D26 -0.08779 0.08779 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.05335 0.05335 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.08779 -0.08779 0.000001000.00000 77 D31 -0.06514 0.06514 0.000001000.00000 78 D32 -0.07204 0.07204 0.000001000.00000 79 D33 0.02037 -0.02037 0.000001000.00000 80 D34 0.01346 -0.01346 0.000001000.00000 81 D35 -0.03834 0.03834 0.000001000.00000 82 D36 -0.04524 0.04524 0.000001000.00000 83 D37 -0.09567 0.09567 0.000001000.00000 84 D38 -0.00730 0.00730 0.000001000.00000 85 D39 0.04184 -0.04184 0.000001000.00000 86 D40 -0.09165 0.09165 0.000001000.00000 87 D41 -0.00328 0.00328 0.000001000.00000 88 D42 0.04585 -0.04585 0.000001000.00000 RFO step: Lambda0=3.184024210D-02 Lambda=-1.51965965D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.154 Iteration 1 RMS(Cart)= 0.04261745 RMS(Int)= 0.00459132 Iteration 2 RMS(Cart)= 0.00691828 RMS(Int)= 0.00014968 Iteration 3 RMS(Cart)= 0.00000853 RMS(Int)= 0.00014959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014959 ClnCor: largest displacement from symmetrization is 8.86D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64601 -0.01955 0.00000 0.01545 0.01560 2.66161 R2 6.99747 -0.01487 0.00000 -0.24454 -0.24474 6.75272 R3 2.06485 -0.01246 0.00000 -0.00215 -0.00215 2.06270 R4 2.06470 -0.01192 0.00000 -0.00216 -0.00216 2.06254 R5 2.63451 -0.00684 0.00000 -0.01617 -0.01606 2.61845 R6 2.06179 -0.01196 0.00000 -0.00255 -0.00255 2.05924 R7 7.30422 -0.01969 0.00000 0.15704 0.15703 7.46125 R8 2.06390 -0.01169 0.00000 -0.00301 -0.00301 2.06090 R9 2.06368 -0.01393 0.00000 -0.00337 -0.00337 2.06031 R10 2.63451 -0.00684 0.00000 -0.01617 -0.01606 2.61845 R11 2.06368 -0.01393 0.00000 -0.00337 -0.00337 2.06031 R12 2.06390 -0.01169 0.00000 -0.00301 -0.00301 2.06090 R13 2.64601 -0.01955 0.00000 0.01545 0.01560 2.66161 R14 2.06179 -0.01196 0.00000 -0.00255 -0.00255 2.05924 R15 2.06470 -0.01192 0.00000 -0.00216 -0.00216 2.06254 R16 2.06485 -0.01246 0.00000 -0.00215 -0.00215 2.06270 A1 0.97546 -0.00100 0.00000 0.01982 0.01997 0.99544 A2 2.15498 0.00121 0.00000 0.00427 0.00446 2.15943 A3 2.09358 0.00064 0.00000 -0.00254 -0.00272 2.09086 A4 1.72702 0.01362 0.00000 -0.02404 -0.02416 1.70286 A5 1.68953 -0.00061 0.00000 0.00530 0.00541 1.69494 A6 1.95513 0.00375 0.00000 -0.00085 -0.00086 1.95427 A7 2.14650 0.01979 0.00000 0.00575 0.00586 2.15236 A8 2.05330 -0.00903 0.00000 0.00125 0.00122 2.05452 A9 2.06086 -0.00986 0.00000 -0.00625 -0.00632 2.05453 A10 0.93550 -0.00158 0.00000 -0.03103 -0.03063 0.90487 A11 2.01801 0.00496 0.00000 -0.00026 -0.00039 2.01761 A12 2.12727 -0.00364 0.00000 0.00790 0.00748 2.13475 A13 2.39230 -0.00149 0.00000 0.00087 0.00046 2.39276 A14 1.73910 -0.00311 0.00000 -0.00103 -0.00076 1.73833 A15 2.03053 0.00173 0.00000 0.00638 0.00634 2.03687 A16 0.93550 -0.00158 0.00000 -0.03103 -0.03063 0.90487 A17 1.73910 -0.00311 0.00000 -0.00103 -0.00076 1.73833 A18 2.39230 -0.00149 0.00000 0.00087 0.00046 2.39276 A19 2.12727 -0.00364 0.00000 0.00790 0.00748 2.13475 A20 2.01801 0.00496 0.00000 -0.00026 -0.00039 2.01761 A21 2.03053 0.00173 0.00000 0.00638 0.00634 2.03687 A22 2.14650 0.01979 0.00000 0.00575 0.00586 2.15236 A23 2.06086 -0.00986 0.00000 -0.00625 -0.00632 2.05453 A24 2.05330 -0.00903 0.00000 0.00125 0.00122 2.05452 A25 0.97546 -0.00100 0.00000 0.01982 0.01997 0.99544 A26 1.68953 -0.00061 0.00000 0.00530 0.00541 1.69494 A27 1.72702 0.01362 0.00000 -0.02404 -0.02416 1.70286 A28 2.09358 0.00064 0.00000 -0.00254 -0.00272 2.09086 A29 2.15498 0.00121 0.00000 0.00427 0.00446 2.15943 A30 1.95513 0.00375 0.00000 -0.00085 -0.00086 1.95427 D1 1.21797 -0.00390 0.00000 0.02301 0.02303 1.24100 D2 -1.69252 -0.00696 0.00000 0.02007 0.02000 -1.67252 D3 2.56436 0.01422 0.00000 0.00064 0.00068 2.56504 D4 -0.34613 0.01116 0.00000 -0.00230 -0.00234 -0.34847 D5 -0.12569 -0.00177 0.00000 -0.00145 -0.00140 -0.12710 D6 -3.03618 -0.00483 0.00000 -0.00439 -0.00443 -3.04061 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.01630 -0.00151 0.00000 0.01251 0.01237 1.02867 D9 -0.96716 -0.00795 0.00000 0.01700 0.01685 -0.95030 D10 0.96716 0.00795 0.00000 -0.01700 -0.01685 0.95030 D11 -1.15814 0.00644 0.00000 -0.00448 -0.00448 -1.16262 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01630 0.00151 0.00000 -0.01251 -0.01237 -1.02867 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.15814 -0.00644 0.00000 0.00448 0.00448 1.16262 D16 -1.18039 0.00092 0.00000 0.02835 0.02834 -1.15205 D17 2.81748 0.00554 0.00000 0.02698 0.02672 2.84420 D18 0.17522 -0.00169 0.00000 -0.00496 -0.00501 0.17021 D19 1.72916 0.00412 0.00000 0.03225 0.03231 1.76146 D20 -0.55616 0.00874 0.00000 0.03088 0.03068 -0.52548 D21 3.08477 0.00151 0.00000 -0.00106 -0.00105 3.08372 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.99992 -0.00182 0.00000 0.01926 0.01936 -0.98056 D24 1.57450 -0.00757 0.00000 0.03452 0.03446 1.60896 D25 -1.57450 0.00757 0.00000 -0.03452 -0.03446 -1.60896 D26 0.56717 0.00575 0.00000 -0.01527 -0.01510 0.55207 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.99992 0.00182 0.00000 -0.01926 -0.01936 0.98056 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.56717 -0.00575 0.00000 0.01527 0.01510 -0.55207 D31 1.18039 -0.00092 0.00000 -0.02835 -0.02834 1.15205 D32 -1.72916 -0.00412 0.00000 -0.03225 -0.03231 -1.76146 D33 -0.17522 0.00169 0.00000 0.00496 0.00501 -0.17021 D34 -3.08477 -0.00151 0.00000 0.00106 0.00105 -3.08372 D35 -2.81748 -0.00554 0.00000 -0.02698 -0.02672 -2.84420 D36 0.55616 -0.00874 0.00000 -0.03088 -0.03068 0.52548 D37 -1.21797 0.00390 0.00000 -0.02301 -0.02303 -1.24100 D38 0.12569 0.00177 0.00000 0.00145 0.00140 0.12710 D39 -2.56436 -0.01422 0.00000 -0.00064 -0.00068 -2.56504 D40 1.69252 0.00696 0.00000 -0.02007 -0.02000 1.67252 D41 3.03618 0.00483 0.00000 0.00439 0.00443 3.04061 D42 0.34613 -0.01116 0.00000 0.00230 0.00234 0.34847 Item Value Threshold Converged? Maximum Force 0.019789 0.000450 NO RMS Force 0.008367 0.000300 NO Maximum Displacement 0.140167 0.001800 NO RMS Displacement 0.047903 0.001200 NO Predicted change in Energy= 1.516393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.053290 -0.755552 2.142140 2 6 0 -7.193087 0.156867 2.783479 3 6 0 -7.113081 1.497125 2.441048 4 6 0 -6.090181 -1.639798 0.272484 5 6 0 -6.010175 -0.299539 -0.069947 6 6 0 -5.149972 0.612879 0.571392 7 1 0 -7.814773 -1.809986 1.991379 8 1 0 -6.414446 -0.248646 3.429024 9 1 0 -6.788816 0.105973 -0.715492 10 1 0 -4.420141 0.251357 1.297966 11 1 0 -5.388489 1.667313 0.722153 12 1 0 -8.783121 -0.394030 1.415566 13 1 0 -6.641401 2.145119 3.180634 14 1 0 -7.820874 1.967369 1.757975 15 1 0 -5.382388 -2.110042 0.955557 16 1 0 -6.561861 -2.287792 -0.467102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408464 0.000000 3 C 2.459246 1.385624 0.000000 4 C 2.851543 3.278643 3.948326 0.000000 5 C 3.045586 3.122440 3.278643 1.385624 0.000000 6 C 3.573388 3.045586 2.851543 2.459246 1.408464 7 H 1.091536 2.209621 3.410507 2.440856 3.128432 8 H 2.144489 1.089702 2.124124 3.464707 3.522616 9 H 3.241478 3.522616 3.464707 2.124124 1.089702 10 H 3.863452 3.147206 3.179701 2.723438 2.168613 11 H 3.871408 3.128432 2.440856 3.410507 2.209621 12 H 1.091450 2.168613 2.723438 3.179701 3.147206 13 H 3.389069 2.101247 1.090580 4.804870 4.115954 14 H 2.759692 2.173406 1.090270 4.267743 3.429111 15 H 3.221232 3.429111 4.267743 1.090270 2.173406 16 H 3.373464 4.115954 4.804870 1.090580 2.101247 6 7 8 9 10 6 C 0.000000 7 H 3.871408 0.000000 8 H 3.241478 2.542740 0.000000 9 H 2.144489 3.471403 4.176473 0.000000 10 H 1.091450 4.031561 2.961193 3.112198 0.000000 11 H 1.091536 4.425991 3.471403 2.542740 1.809472 12 H 3.863452 1.809472 3.112198 2.961193 4.412023 13 H 3.373464 4.293482 2.417295 4.399960 3.473437 14 H 3.221232 3.784564 3.111458 3.263124 3.836833 15 H 2.759692 2.660725 3.263124 3.111458 2.572813 16 H 3.389069 2.800396 4.399960 2.417295 3.761610 11 12 13 14 15 11 H 0.000000 12 H 4.031561 0.000000 13 H 2.800396 3.761610 0.000000 14 H 2.660725 2.572813 1.856532 0.000000 15 H 3.784564 3.836833 4.964119 4.818233 0.000000 16 H 4.293482 3.473437 5.741341 4.964119 1.856532 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451659 -0.684215 0.785374 2 6 0 -0.591456 0.228203 1.426713 3 6 0 -0.511450 1.568462 1.084282 4 6 0 0.511450 -1.568462 -1.084282 5 6 0 0.591456 -0.228203 -1.426713 6 6 0 1.451659 0.684215 -0.785374 7 1 0 -1.213142 -1.738650 0.634613 8 1 0 0.187185 -0.177309 2.072258 9 1 0 -0.187185 0.177309 -2.072258 10 1 0 2.181490 0.322693 -0.058800 11 1 0 1.213142 1.738650 -0.634613 12 1 0 -2.181490 -0.322693 0.058800 13 1 0 -0.039770 2.216455 1.823868 14 1 0 -1.219243 2.038706 0.401209 15 1 0 1.219243 -2.038706 -0.401209 16 1 0 0.039770 -2.216455 -1.823868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5138319 2.6281634 1.8956554 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 214.0839443265 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.514531634 A.U. after 11 cycles Convg = 0.4687D-08 -V/T = 2.0043 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 0.036104946 0.005537501 -0.030187981 2 6 -0.014735354 -0.025987567 -0.024326331 3 6 -0.003758080 -0.008605743 0.019983042 4 6 0.003758080 0.008605743 -0.019983042 5 6 0.014735354 0.025987567 0.024326331 6 6 -0.036104946 -0.005537501 0.030187981 7 1 -0.010252197 0.006032613 0.025513198 8 1 -0.011994179 0.005398083 -0.000780871 9 1 0.011994179 -0.005398083 0.000780871 10 1 -0.005230931 -0.000378193 -0.011511664 11 1 0.010252197 -0.006032613 -0.025513198 12 1 0.005230931 0.000378193 0.011511664 13 1 0.005219197 -0.000400817 -0.018699571 14 1 0.008915900 -0.007735763 0.005924579 15 1 -0.008915900 0.007735763 -0.005924579 16 1 -0.005219197 0.000400817 0.018699571 ------------------------------------------------------------------- Cartesian Forces: Max 0.036104946 RMS 0.015672257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027153094 RMS 0.008475003 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 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00476 0.01032 0.01363 0.01900 0.01955 Eigenvalues --- 0.02153 0.02169 0.02529 0.02921 0.03194 Eigenvalues --- 0.03474 0.04145 0.04404 0.04482 0.06439 Eigenvalues --- 0.06931 0.09695 0.10429 0.10919 0.10926 Eigenvalues --- 0.11589 0.12033 0.13415 0.13505 0.15560 Eigenvalues --- 0.15593 0.17128 0.21747 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34443 0.34595 0.34595 0.41546 0.43734 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D24 D26 D30 1 0.28110 0.25406 0.25406 0.25147 0.25147 D22 D23 D28 D29 D7 1 0.22702 0.22443 0.22443 0.22184 0.20774 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06508 -0.06508 0.02432 0.02529 2 R2 -0.63002 0.63002 0.00000 0.01032 3 R3 0.00159 -0.00159 -0.00657 0.01363 4 R4 0.00117 -0.00117 0.00000 0.01900 5 R5 -0.04600 0.04600 0.00847 0.01955 6 R6 -0.00001 0.00001 0.00379 0.02153 7 R7 0.60872 -0.60872 0.00000 0.02169 8 R8 -0.00160 0.00160 0.00000 0.00476 9 R9 -0.00118 0.00118 0.00445 0.02921 10 R10 -0.04600 0.04600 0.00000 0.03194 11 R11 -0.00118 0.00118 0.01219 0.03474 12 R12 -0.00160 0.00160 0.00000 0.04145 13 R13 0.06508 -0.06508 -0.01185 0.04404 14 R14 -0.00001 0.00001 0.00000 0.04482 15 R15 0.00117 -0.00117 0.00418 0.06439 16 R16 0.00159 -0.00159 0.00000 0.06931 17 A1 0.06715 -0.06715 0.00000 0.09695 18 A2 0.02211 -0.02211 0.00125 0.10429 19 A3 -0.01740 0.01740 -0.00356 0.10919 20 A4 -0.11991 0.11991 0.00000 0.10926 21 A5 0.02023 -0.02023 0.00000 0.11589 22 A6 -0.02009 0.02009 -0.00019 0.12033 23 A7 -0.00475 0.00475 -0.00679 0.13415 24 A8 0.01515 -0.01515 0.00000 0.13505 25 A9 -0.00859 0.00859 0.00000 0.15560 26 A10 -0.08802 0.08802 -0.00059 0.15593 27 A11 -0.02375 0.02375 0.00000 0.17128 28 A12 0.02701 -0.02701 0.01501 0.21747 29 A13 0.00865 -0.00865 -0.00480 0.34436 30 A14 0.00954 -0.00954 0.00000 0.34437 31 A15 0.01916 -0.01916 0.00000 0.34437 32 A16 -0.08802 0.08802 -0.00877 0.34437 33 A17 0.00954 -0.00954 -0.00948 0.34441 34 A18 0.00865 -0.00865 0.00000 0.34441 35 A19 0.02701 -0.02701 0.00000 0.34441 36 A20 -0.02375 0.02375 -0.00886 0.34443 37 A21 0.01916 -0.01916 0.00000 0.34595 38 A22 -0.00475 0.00475 -0.00787 0.34595 39 A23 -0.00859 0.00859 -0.00873 0.41546 40 A24 0.01515 -0.01515 -0.01685 0.43734 41 A25 0.06715 -0.06715 0.00000 0.45217 42 A26 0.02023 -0.02023 0.00000 0.47172 43 A27 -0.11991 0.11991 0.000001000.00000 44 A28 -0.01740 0.01740 0.000001000.00000 45 A29 0.02211 -0.02211 0.000001000.00000 46 A30 -0.02009 0.02009 0.000001000.00000 47 D1 0.10063 -0.10063 0.000001000.00000 48 D2 0.09224 -0.09224 0.000001000.00000 49 D3 -0.03634 0.03634 0.000001000.00000 50 D4 -0.04473 0.04473 0.000001000.00000 51 D5 0.01071 -0.01071 0.000001000.00000 52 D6 0.00232 -0.00232 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.05141 -0.05141 0.000001000.00000 55 D9 0.09122 -0.09122 0.000001000.00000 56 D10 -0.09122 0.09122 0.000001000.00000 57 D11 -0.03980 0.03980 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.05141 0.05141 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.03980 -0.03980 0.000001000.00000 62 D16 0.06232 -0.06232 0.000001000.00000 63 D17 0.03221 -0.03221 0.000001000.00000 64 D18 -0.02430 0.02430 0.000001000.00000 65 D19 0.07360 -0.07360 0.000001000.00000 66 D20 0.04349 -0.04349 0.000001000.00000 67 D21 -0.01302 0.01302 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.05591 -0.05591 0.000001000.00000 70 D24 0.14460 -0.14460 0.000001000.00000 71 D25 -0.14460 0.14460 0.000001000.00000 72 D26 -0.08869 0.08869 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.05591 0.05591 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.08869 -0.08869 0.000001000.00000 77 D31 -0.06232 0.06232 0.000001000.00000 78 D32 -0.07360 0.07360 0.000001000.00000 79 D33 0.02430 -0.02430 0.000001000.00000 80 D34 0.01302 -0.01302 0.000001000.00000 81 D35 -0.03221 0.03221 0.000001000.00000 82 D36 -0.04349 0.04349 0.000001000.00000 83 D37 -0.10063 0.10063 0.000001000.00000 84 D38 -0.01071 0.01071 0.000001000.00000 85 D39 0.03634 -0.03634 0.000001000.00000 86 D40 -0.09224 0.09224 0.000001000.00000 87 D41 -0.00232 0.00232 0.000001000.00000 88 D42 0.04473 -0.04473 0.000001000.00000 RFO step: Lambda0=4.005184286D-02 Lambda=-1.35167462D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.186 Iteration 1 RMS(Cart)= 0.04146929 RMS(Int)= 0.00460232 Iteration 2 RMS(Cart)= 0.00692845 RMS(Int)= 0.00014563 Iteration 3 RMS(Cart)= 0.00000804 RMS(Int)= 0.00014554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014554 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66161 -0.02715 0.00000 0.01390 0.01402 2.67563 R2 6.75272 -0.00884 0.00000 -0.24480 -0.24491 6.50781 R3 2.06270 -0.01159 0.00000 -0.00250 -0.00250 2.06020 R4 2.06254 -0.01104 0.00000 -0.00249 -0.00249 2.06005 R5 2.61845 -0.00108 0.00000 -0.01539 -0.01522 2.60323 R6 2.05924 -0.01104 0.00000 -0.00285 -0.00285 2.05639 R7 7.46125 -0.02069 0.00000 0.15815 0.15805 7.61930 R8 2.06090 -0.01066 0.00000 -0.00326 -0.00326 2.05763 R9 2.06031 -0.01284 0.00000 -0.00370 -0.00370 2.05661 R10 2.61845 -0.00108 0.00000 -0.01539 -0.01522 2.60323 R11 2.06031 -0.01284 0.00000 -0.00370 -0.00370 2.05661 R12 2.06090 -0.01066 0.00000 -0.00326 -0.00326 2.05763 R13 2.66161 -0.02715 0.00000 0.01390 0.01402 2.67563 R14 2.05924 -0.01104 0.00000 -0.00285 -0.00285 2.05639 R15 2.06254 -0.01104 0.00000 -0.00249 -0.00249 2.06005 R16 2.06270 -0.01159 0.00000 -0.00250 -0.00250 2.06020 A1 0.99544 0.00040 0.00000 0.02069 0.02088 1.01631 A2 2.15943 0.00103 0.00000 0.00328 0.00345 2.16288 A3 2.09086 0.00069 0.00000 -0.00188 -0.00207 2.08879 A4 1.70286 0.01393 0.00000 -0.02167 -0.02185 1.68101 A5 1.69494 -0.00231 0.00000 0.00570 0.00585 1.70079 A6 1.95427 0.00397 0.00000 0.00124 0.00125 1.95552 A7 2.15236 0.01762 0.00000 0.00366 0.00380 2.15617 A8 2.05452 -0.00855 0.00000 0.00236 0.00228 2.05680 A9 2.05453 -0.00815 0.00000 -0.00465 -0.00472 2.04982 A10 0.90487 -0.00074 0.00000 -0.03005 -0.02967 0.87519 A11 2.01761 0.00459 0.00000 -0.00025 -0.00039 2.01722 A12 2.13475 -0.00367 0.00000 0.00764 0.00722 2.14198 A13 2.39276 -0.00198 0.00000 -0.00065 -0.00097 2.39180 A14 1.73833 -0.00244 0.00000 -0.00077 -0.00054 1.73779 A15 2.03687 0.00148 0.00000 0.00626 0.00622 2.04309 A16 0.90487 -0.00074 0.00000 -0.03005 -0.02967 0.87519 A17 1.73833 -0.00244 0.00000 -0.00077 -0.00054 1.73779 A18 2.39276 -0.00198 0.00000 -0.00065 -0.00097 2.39180 A19 2.13475 -0.00367 0.00000 0.00764 0.00722 2.14198 A20 2.01761 0.00459 0.00000 -0.00025 -0.00039 2.01722 A21 2.03687 0.00148 0.00000 0.00626 0.00622 2.04309 A22 2.15236 0.01762 0.00000 0.00366 0.00380 2.15617 A23 2.05453 -0.00815 0.00000 -0.00465 -0.00472 2.04982 A24 2.05452 -0.00855 0.00000 0.00236 0.00228 2.05680 A25 0.99544 0.00040 0.00000 0.02069 0.02088 1.01631 A26 1.69494 -0.00231 0.00000 0.00570 0.00585 1.70079 A27 1.70286 0.01393 0.00000 -0.02167 -0.02185 1.68101 A28 2.09086 0.00069 0.00000 -0.00188 -0.00207 2.08879 A29 2.15943 0.00103 0.00000 0.00328 0.00345 2.16288 A30 1.95427 0.00397 0.00000 0.00124 0.00125 1.95552 D1 1.24100 -0.00535 0.00000 0.02415 0.02428 1.26527 D2 -1.67252 -0.00883 0.00000 0.01769 0.01772 -1.65479 D3 2.56504 0.01454 0.00000 0.00729 0.00738 2.57242 D4 -0.34847 0.01106 0.00000 0.00083 0.00083 -0.34764 D5 -0.12710 -0.00188 0.00000 -0.00011 -0.00004 -0.12714 D6 -3.04061 -0.00536 0.00000 -0.00657 -0.00659 -3.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.02867 -0.00232 0.00000 0.01125 0.01113 1.03980 D9 -0.95030 -0.00863 0.00000 0.01303 0.01294 -0.93736 D10 0.95030 0.00863 0.00000 -0.01303 -0.01294 0.93736 D11 -1.16262 0.00632 0.00000 -0.00179 -0.00181 -1.16443 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02867 0.00232 0.00000 -0.01125 -0.01113 -1.03980 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.16262 -0.00632 0.00000 0.00179 0.00181 1.16443 D16 -1.15205 -0.00107 0.00000 0.02731 0.02741 -1.12464 D17 2.84420 0.00427 0.00000 0.02652 0.02630 2.87050 D18 0.17021 -0.00187 0.00000 -0.00688 -0.00690 0.16331 D19 1.76146 0.00236 0.00000 0.03463 0.03478 1.79625 D20 -0.52548 0.00771 0.00000 0.03384 0.03368 -0.49180 D21 3.08372 0.00156 0.00000 0.00044 0.00047 3.08419 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.98056 -0.00255 0.00000 0.02036 0.02049 -0.96007 D24 1.60896 -0.00855 0.00000 0.03314 0.03310 1.64205 D25 -1.60896 0.00855 0.00000 -0.03314 -0.03310 -1.64205 D26 0.55207 0.00600 0.00000 -0.01277 -0.01260 0.53947 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.98056 0.00255 0.00000 -0.02036 -0.02049 0.96007 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.55207 -0.00600 0.00000 0.01277 0.01260 -0.53947 D31 1.15205 0.00107 0.00000 -0.02731 -0.02741 1.12464 D32 -1.76146 -0.00236 0.00000 -0.03463 -0.03478 -1.79625 D33 -0.17021 0.00187 0.00000 0.00688 0.00690 -0.16331 D34 -3.08372 -0.00156 0.00000 -0.00044 -0.00047 -3.08419 D35 -2.84420 -0.00427 0.00000 -0.02652 -0.02630 -2.87050 D36 0.52548 -0.00771 0.00000 -0.03384 -0.03368 0.49180 D37 -1.24100 0.00535 0.00000 -0.02415 -0.02428 -1.26527 D38 0.12710 0.00188 0.00000 0.00011 0.00004 0.12714 D39 -2.56504 -0.01454 0.00000 -0.00729 -0.00738 -2.57242 D40 1.67252 0.00883 0.00000 -0.01769 -0.01772 1.65479 D41 3.04061 0.00536 0.00000 0.00657 0.00659 3.04720 D42 0.34847 -0.01106 0.00000 -0.00083 -0.00083 0.34764 Item Value Threshold Converged? Maximum Force 0.027153 0.000450 NO RMS Force 0.008475 0.000300 NO Maximum Displacement 0.134868 0.001800 NO RMS Displacement 0.046653 0.001200 NO Predicted change in Energy= 3.772364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.003724 -0.734925 2.104230 2 6 0 -7.168990 0.191330 2.775045 3 6 0 -7.116525 1.532411 2.464492 4 6 0 -6.086737 -1.675084 0.249040 5 6 0 -6.034272 -0.334003 -0.061513 6 6 0 -5.199538 0.592252 0.609302 7 1 0 -7.743404 -1.780826 1.940247 8 1 0 -6.390992 -0.203736 3.425286 9 1 0 -6.812270 0.061064 -0.711754 10 1 0 -4.469399 0.233728 1.335075 11 1 0 -5.459858 1.638153 0.773285 12 1 0 -8.733863 -0.376401 1.378457 13 1 0 -6.645272 2.169747 3.211034 14 1 0 -7.818986 2.006090 1.781410 15 1 0 -5.384276 -2.148763 0.932122 16 1 0 -6.557990 -2.312419 -0.497502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415882 0.000000 3 C 2.461244 1.377568 0.000000 4 C 2.828510 3.321969 4.031962 0.000000 5 C 2.954645 3.099940 3.321969 1.377568 0.000000 6 C 3.443787 2.954645 2.828510 2.461244 1.415882 7 H 1.090213 2.217259 3.412528 2.369791 3.003577 8 H 2.151337 1.088196 2.112754 3.513684 3.507420 9 H 3.159578 3.507420 3.513684 2.112754 1.088196 10 H 3.744508 3.059919 3.157441 2.727420 2.172925 11 H 3.724804 3.003577 2.369791 3.412528 2.217259 12 H 1.090133 2.172925 2.727420 3.157441 3.059919 13 H 3.392274 2.092486 1.088853 4.885498 4.165531 14 H 2.766135 2.168677 1.088313 4.347400 3.472406 15 H 3.199107 3.472406 4.347400 1.088313 2.168677 16 H 3.368626 4.165531 4.885498 1.088853 2.092486 6 7 8 9 10 6 C 0.000000 7 H 3.724804 0.000000 8 H 3.159578 2.553737 0.000000 9 H 2.151337 3.360458 4.166857 0.000000 10 H 1.090133 3.891500 2.872782 3.115825 0.000000 11 H 1.090213 4.273851 3.360458 2.553737 1.808044 12 H 3.744508 1.808044 3.115825 2.872782 4.308107 13 H 3.368626 4.292763 2.396661 4.456759 3.464363 14 H 3.199107 3.790999 3.102391 3.318505 3.815785 15 H 2.766135 2.591752 3.318505 3.102391 2.583725 16 H 3.392274 2.762321 4.456759 2.396661 3.768742 11 12 13 14 15 11 H 0.000000 12 H 3.891500 0.000000 13 H 2.762321 3.768742 0.000000 14 H 2.591752 2.583725 1.856936 0.000000 15 H 3.790999 3.815785 5.043121 4.889980 0.000000 16 H 4.292763 3.464363 5.818132 5.043121 1.856936 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402093 -0.663588 0.747464 2 6 0 -0.567359 0.262667 1.418279 3 6 0 -0.514894 1.603747 1.107726 4 6 0 0.514894 -1.603747 -1.107726 5 6 0 0.567359 -0.262667 -1.418279 6 6 0 1.402093 0.663588 -0.747464 7 1 0 -1.141773 -1.709489 0.583481 8 1 0 0.210639 -0.132400 2.068520 9 1 0 -0.210639 0.132400 -2.068520 10 1 0 2.132232 0.305065 -0.021691 11 1 0 1.141773 1.709489 -0.583481 12 1 0 -2.132232 -0.305065 0.021691 13 1 0 -0.043641 2.241083 1.854268 14 1 0 -1.217355 2.077426 0.424644 15 1 0 1.217355 -2.077426 -0.424644 16 1 0 0.043641 -2.241083 -1.854268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6719140 2.6139084 1.9141489 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 214.9690748835 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.510647914 A.U. after 11 cycles Convg = 0.5185D-08 -V/T = 2.0040 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 0.033756246 0.009501819 -0.021215359 2 6 -0.018574020 -0.036353210 -0.025915835 3 6 -0.002983702 -0.006231622 0.017033978 4 6 0.002983702 0.006231622 -0.017033978 5 6 0.018574020 0.036353210 0.025915835 6 6 -0.033756246 -0.009501819 0.021215359 7 1 -0.010474798 0.004469230 0.025687671 8 1 -0.011631373 0.003917970 -0.000533144 9 1 0.011631373 -0.003917970 0.000533144 10 1 -0.004996498 -0.000613963 -0.010468651 11 1 0.010474798 -0.004469230 -0.025687671 12 1 0.004996498 0.000613963 0.010468651 13 1 0.004988751 0.001124141 -0.017988936 14 1 0.007947134 -0.007123786 0.005384754 15 1 -0.007947134 0.007123786 -0.005384754 16 1 -0.004988751 -0.001124141 0.017988936 ------------------------------------------------------------------- Cartesian Forces: Max 0.036353210 RMS 0.015710926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034192315 RMS 0.008858352 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 LST/QST climbing along tangent vector Eigenvalues --- 0.00478 0.01025 0.01565 0.01823 0.01935 Eigenvalues --- 0.02154 0.02166 0.02673 0.02817 0.03079 Eigenvalues --- 0.03547 0.04212 0.04419 0.04499 0.06421 Eigenvalues --- 0.07006 0.09702 0.10610 0.10823 0.10914 Eigenvalues --- 0.11665 0.12040 0.13493 0.13604 0.15591 Eigenvalues --- 0.15618 0.17147 0.21658 0.34437 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34443 0.34595 0.34595 0.41519 0.43638 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D24 D26 D30 1 0.28659 0.25878 0.25878 0.25611 0.25611 D22 D23 D28 D29 D7 1 0.23098 0.22831 0.22831 0.22564 0.20196 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06758 -0.06758 0.03315 0.02673 2 R2 -0.62986 0.62986 0.00000 0.01025 3 R3 0.00164 -0.00164 -0.00094 0.01565 4 R4 0.00122 -0.00122 0.00000 0.01823 5 R5 -0.04606 0.04606 0.00748 0.01935 6 R6 0.00006 -0.00006 0.00458 0.02154 7 R7 0.60440 -0.60440 0.00000 0.02166 8 R8 -0.00153 0.00153 0.00000 0.00478 9 R9 -0.00110 0.00110 0.00412 0.02817 10 R10 -0.04606 0.04606 0.00000 0.03079 11 R11 -0.00110 0.00110 0.01222 0.03547 12 R12 -0.00153 0.00153 0.00000 0.04212 13 R13 0.06758 -0.06758 -0.01131 0.04419 14 R14 0.00006 -0.00006 0.00000 0.04499 15 R15 0.00122 -0.00122 0.00363 0.06421 16 R16 0.00164 -0.00164 0.00000 0.07006 17 A1 0.06819 -0.06819 0.00000 0.09702 18 A2 0.02088 -0.02088 -0.00270 0.10610 19 A3 -0.01758 0.01758 0.00000 0.10823 20 A4 -0.12283 0.12283 -0.00196 0.10914 21 A5 0.02370 -0.02370 0.00000 0.11665 22 A6 -0.01794 0.01794 -0.00096 0.12040 23 A7 -0.01278 0.01278 -0.00681 0.13493 24 A8 0.01945 -0.01945 0.00000 0.13604 25 A9 -0.00421 0.00421 0.00000 0.15591 26 A10 -0.08551 0.08551 -0.00133 0.15618 27 A11 -0.02607 0.02607 0.00000 0.17147 28 A12 0.02677 -0.02677 0.01323 0.21658 29 A13 0.00640 -0.00640 -0.00276 0.34437 30 A14 0.01133 -0.01133 0.00000 0.34437 31 A15 0.01904 -0.01904 0.00000 0.34437 32 A16 -0.08551 0.08551 -0.00948 0.34437 33 A17 0.01133 -0.01133 -0.01019 0.34441 34 A18 0.00640 -0.00640 0.00000 0.34441 35 A19 0.02677 -0.02677 0.00000 0.34441 36 A20 -0.02607 0.02607 -0.00457 0.34443 37 A21 0.01904 -0.01904 0.00000 0.34595 38 A22 -0.01278 0.01278 -0.00713 0.34595 39 A23 -0.00421 0.00421 -0.00806 0.41519 40 A24 0.01945 -0.01945 -0.02220 0.43638 41 A25 0.06819 -0.06819 0.00000 0.45217 42 A26 0.02370 -0.02370 0.00000 0.47172 43 A27 -0.12283 0.12283 0.000001000.00000 44 A28 -0.01758 0.01758 0.000001000.00000 45 A29 0.02088 -0.02088 0.000001000.00000 46 A30 -0.01794 0.01794 0.000001000.00000 47 D1 0.10683 -0.10683 0.000001000.00000 48 D2 0.09395 -0.09395 0.000001000.00000 49 D3 -0.03070 0.03070 0.000001000.00000 50 D4 -0.04358 0.04358 0.000001000.00000 51 D5 0.01454 -0.01454 0.000001000.00000 52 D6 0.00165 -0.00165 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.05067 -0.05067 0.000001000.00000 55 D9 0.08818 -0.08818 0.000001000.00000 56 D10 -0.08818 0.08818 0.000001000.00000 57 D11 -0.03751 0.03751 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.05067 0.05067 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.03751 -0.03751 0.000001000.00000 62 D16 0.06022 -0.06022 0.000001000.00000 63 D17 0.02591 -0.02591 0.000001000.00000 64 D18 -0.02801 0.02801 0.000001000.00000 65 D19 0.07585 -0.07585 0.000001000.00000 66 D20 0.04154 -0.04154 0.000001000.00000 67 D21 -0.01238 0.01238 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.05848 -0.05848 0.000001000.00000 70 D24 0.14807 -0.14807 0.000001000.00000 71 D25 -0.14807 0.14807 0.000001000.00000 72 D26 -0.08959 0.08959 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.05848 0.05848 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.08959 -0.08959 0.000001000.00000 77 D31 -0.06022 0.06022 0.000001000.00000 78 D32 -0.07585 0.07585 0.000001000.00000 79 D33 0.02801 -0.02801 0.000001000.00000 80 D34 0.01238 -0.01238 0.000001000.00000 81 D35 -0.02591 0.02591 0.000001000.00000 82 D36 -0.04154 0.04154 0.000001000.00000 83 D37 -0.10683 0.10683 0.000001000.00000 84 D38 -0.01454 0.01454 0.000001000.00000 85 D39 0.03070 -0.03070 0.000001000.00000 86 D40 -0.09395 0.09395 0.000001000.00000 87 D41 -0.00165 0.00165 0.000001000.00000 88 D42 0.04358 -0.04358 0.000001000.00000 RFO step: Lambda0=4.910633569D-02 Lambda=-1.17290324D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.208 Iteration 1 RMS(Cart)= 0.04159100 RMS(Int)= 0.00371774 Iteration 2 RMS(Cart)= 0.00552829 RMS(Int)= 0.00016377 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00016374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016374 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67563 -0.03419 0.00000 0.01262 0.01272 2.68834 R2 6.50781 -0.00141 0.00000 -0.23618 -0.23617 6.27165 R3 2.06020 -0.01065 0.00000 -0.00258 -0.00258 2.05762 R4 2.06005 -0.01011 0.00000 -0.00257 -0.00257 2.05748 R5 2.60323 0.00468 0.00000 -0.01412 -0.01389 2.58934 R6 2.05639 -0.01006 0.00000 -0.00290 -0.00290 2.05349 R7 7.61930 -0.02107 0.00000 0.17125 0.17102 7.79032 R8 2.05763 -0.00952 0.00000 -0.00324 -0.00324 2.05439 R9 2.05661 -0.01161 0.00000 -0.00372 -0.00372 2.05289 R10 2.60323 0.00468 0.00000 -0.01412 -0.01389 2.58934 R11 2.05661 -0.01161 0.00000 -0.00372 -0.00372 2.05289 R12 2.05763 -0.00952 0.00000 -0.00324 -0.00324 2.05439 R13 2.67563 -0.03419 0.00000 0.01262 0.01272 2.68834 R14 2.05639 -0.01006 0.00000 -0.00290 -0.00290 2.05349 R15 2.06005 -0.01011 0.00000 -0.00257 -0.00257 2.05748 R16 2.06020 -0.01065 0.00000 -0.00258 -0.00258 2.05762 A1 1.01631 0.00180 0.00000 0.02251 0.02279 1.03910 A2 2.16288 0.00098 0.00000 0.00278 0.00295 2.16583 A3 2.08879 0.00070 0.00000 -0.00160 -0.00182 2.08697 A4 1.68101 0.01421 0.00000 -0.02128 -0.02156 1.65945 A5 1.70079 -0.00401 0.00000 0.00633 0.00651 1.70730 A6 1.95552 0.00404 0.00000 0.00275 0.00276 1.95828 A7 2.15617 0.01540 0.00000 0.00102 0.00122 2.15738 A8 2.05680 -0.00802 0.00000 0.00366 0.00351 2.06031 A9 2.04982 -0.00647 0.00000 -0.00256 -0.00266 2.04716 A10 0.87519 0.00012 0.00000 -0.02892 -0.02859 0.84660 A11 2.01722 0.00423 0.00000 -0.00083 -0.00095 2.01627 A12 2.14198 -0.00368 0.00000 0.00741 0.00700 2.14897 A13 2.39180 -0.00230 0.00000 -0.00168 -0.00192 2.38988 A14 1.73779 -0.00189 0.00000 -0.00033 -0.00016 1.73763 A15 2.04309 0.00122 0.00000 0.00613 0.00607 2.04916 A16 0.87519 0.00012 0.00000 -0.02892 -0.02859 0.84660 A17 1.73779 -0.00189 0.00000 -0.00033 -0.00016 1.73763 A18 2.39180 -0.00230 0.00000 -0.00168 -0.00192 2.38988 A19 2.14198 -0.00368 0.00000 0.00741 0.00700 2.14897 A20 2.01722 0.00423 0.00000 -0.00083 -0.00095 2.01627 A21 2.04309 0.00122 0.00000 0.00613 0.00607 2.04916 A22 2.15617 0.01540 0.00000 0.00102 0.00122 2.15738 A23 2.04982 -0.00647 0.00000 -0.00256 -0.00266 2.04716 A24 2.05680 -0.00802 0.00000 0.00366 0.00351 2.06031 A25 1.01631 0.00180 0.00000 0.02251 0.02279 1.03910 A26 1.70079 -0.00401 0.00000 0.00633 0.00651 1.70730 A27 1.68101 0.01421 0.00000 -0.02128 -0.02156 1.65945 A28 2.08879 0.00070 0.00000 -0.00160 -0.00182 2.08697 A29 2.16288 0.00098 0.00000 0.00278 0.00295 2.16583 A30 1.95552 0.00404 0.00000 0.00275 0.00276 1.95828 D1 1.26527 -0.00667 0.00000 0.02777 0.02802 1.29329 D2 -1.65479 -0.01055 0.00000 0.01677 0.01693 -1.63787 D3 2.57242 0.01482 0.00000 0.01387 0.01402 2.58644 D4 -0.34764 0.01094 0.00000 0.00288 0.00292 -0.34472 D5 -0.12714 -0.00195 0.00000 0.00242 0.00250 -0.12464 D6 -3.04720 -0.00583 0.00000 -0.00858 -0.00859 -3.05580 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.03980 -0.00302 0.00000 0.01075 0.01064 1.05044 D9 -0.93736 -0.00914 0.00000 0.01086 0.01080 -0.92656 D10 0.93736 0.00914 0.00000 -0.01086 -0.01080 0.92656 D11 -1.16443 0.00612 0.00000 -0.00011 -0.00016 -1.16460 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.03980 0.00302 0.00000 -0.01075 -0.01064 -1.05044 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.16443 -0.00612 0.00000 0.00011 0.00016 1.16460 D16 -1.12464 -0.00305 0.00000 0.02493 0.02515 -1.09949 D17 2.87050 0.00289 0.00000 0.02385 0.02369 2.89418 D18 0.16331 -0.00206 0.00000 -0.00981 -0.00980 0.15351 D19 1.79625 0.00062 0.00000 0.03662 0.03689 1.83314 D20 -0.49180 0.00656 0.00000 0.03554 0.03542 -0.45638 D21 3.08419 0.00161 0.00000 0.00188 0.00194 3.08614 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.96007 -0.00333 0.00000 0.02131 0.02148 -0.93859 D24 1.64205 -0.00956 0.00000 0.03277 0.03276 1.67482 D25 -1.64205 0.00956 0.00000 -0.03277 -0.03276 -1.67482 D26 0.53947 0.00623 0.00000 -0.01146 -0.01129 0.52818 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.96007 0.00333 0.00000 -0.02131 -0.02148 0.93859 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.53947 -0.00623 0.00000 0.01146 0.01129 -0.52818 D31 1.12464 0.00305 0.00000 -0.02493 -0.02515 1.09949 D32 -1.79625 -0.00062 0.00000 -0.03662 -0.03689 -1.83314 D33 -0.16331 0.00206 0.00000 0.00981 0.00980 -0.15351 D34 -3.08419 -0.00161 0.00000 -0.00188 -0.00194 -3.08614 D35 -2.87050 -0.00289 0.00000 -0.02385 -0.02369 -2.89418 D36 0.49180 -0.00656 0.00000 -0.03554 -0.03542 0.45638 D37 -1.26527 0.00667 0.00000 -0.02777 -0.02802 -1.29329 D38 0.12714 0.00195 0.00000 -0.00242 -0.00250 0.12464 D39 -2.57242 -0.01482 0.00000 -0.01387 -0.01402 -2.58644 D40 1.65479 0.01055 0.00000 -0.01677 -0.01693 1.63787 D41 3.04720 0.00583 0.00000 0.00858 0.00859 3.05580 D42 0.34764 -0.01094 0.00000 -0.00288 -0.00292 0.34472 Item Value Threshold Converged? Maximum Force 0.034192 0.000450 NO RMS Force 0.008858 0.000300 NO Maximum Displacement 0.124277 0.001800 NO RMS Displacement 0.045458 0.001200 NO Predicted change in Energy= 6.703136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.956813 -0.710147 2.070231 2 6 0 -7.146621 0.226527 2.770269 3 6 0 -7.124854 1.567923 2.491550 4 6 0 -6.078407 -1.710596 0.221982 5 6 0 -6.056641 -0.369199 -0.056737 6 6 0 -5.246449 0.567475 0.643301 7 1 0 -7.677640 -1.747986 1.895478 8 1 0 -6.370431 -0.158831 3.425907 9 1 0 -6.832831 0.016158 -0.712375 10 1 0 -4.515673 0.210541 1.367172 11 1 0 -5.525622 1.605314 0.818054 12 1 0 -8.687589 -0.353213 1.346360 13 1 0 -6.654628 2.195272 3.244669 14 1 0 -7.823570 2.043964 1.809406 15 1 0 -5.379692 -2.186637 0.904126 16 1 0 -6.548634 -2.337945 -0.531137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422611 0.000000 3 C 2.461558 1.370219 0.000000 4 C 2.818746 3.374506 4.122460 0.000000 5 C 2.872436 3.087864 3.374506 1.370219 0.000000 6 C 3.318813 2.872436 2.818746 2.461558 1.422611 7 H 1.088846 2.223947 3.414107 2.315066 2.887877 8 H 2.158336 1.086661 2.103296 3.571889 3.503074 9 H 3.087678 3.503074 3.571889 2.103296 1.086661 10 H 3.630895 2.981748 3.148736 2.728436 2.176740 11 H 3.583294 2.887877 2.315066 3.414107 2.223947 12 H 1.088772 2.176740 2.728436 3.148736 2.981748 13 H 3.393589 2.084004 1.087137 4.972370 4.222958 14 H 2.769641 2.164393 1.086342 4.434211 3.525321 15 H 3.190827 3.525321 4.434211 1.086342 2.164393 16 H 3.376360 4.222958 4.972370 1.087137 2.084004 6 7 8 9 10 6 C 0.000000 7 H 3.583294 0.000000 8 H 3.087678 2.564454 0.000000 9 H 2.158336 3.259878 4.167711 0.000000 10 H 1.088772 3.756723 2.795524 3.119538 0.000000 11 H 1.088846 4.127547 3.259878 2.564454 1.807462 12 H 3.630895 1.807462 3.119538 2.795524 4.209885 13 H 3.376360 4.291405 2.378112 4.520895 3.469766 14 H 3.190827 3.795733 3.094672 3.384220 3.807781 15 H 2.769641 2.540818 3.384220 3.094672 2.589865 16 H 3.393589 2.740650 4.520895 2.378112 3.772437 11 12 13 14 15 11 H 0.000000 12 H 3.756723 0.000000 13 H 2.740650 3.772437 0.000000 14 H 2.540818 2.589865 1.857229 0.000000 15 H 3.795733 3.807781 5.128814 4.968909 0.000000 16 H 4.291405 3.469766 5.900677 5.128814 1.857229 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355182 -0.638811 0.713465 2 6 0 -0.544990 0.297863 1.413503 3 6 0 -0.523224 1.639259 1.134784 4 6 0 0.523224 -1.639259 -1.134784 5 6 0 0.544990 -0.297863 -1.413503 6 6 0 1.355182 0.638811 -0.713465 7 1 0 -1.076009 -1.676650 0.538712 8 1 0 0.231200 -0.087494 2.069141 9 1 0 -0.231200 0.087494 -2.069141 10 1 0 2.085958 0.281877 0.010406 11 1 0 1.076009 1.676650 -0.538712 12 1 0 -2.085958 -0.281877 -0.010406 13 1 0 -0.052997 2.266608 1.887903 14 1 0 -1.221939 2.115301 0.452640 15 1 0 1.221939 -2.115301 -0.452640 16 1 0 0.052997 -2.266608 -1.887903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8834382 2.5686754 1.9230183 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 215.6817855856 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.503840989 A.U. after 10 cycles Convg = 0.8866D-08 -V/T = 2.0037 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 0.029797337 0.012278605 -0.011180240 2 6 -0.022264097 -0.046053752 -0.027999602 3 6 -0.002127954 -0.003423374 0.014842920 4 6 0.002127954 0.003423374 -0.014842920 5 6 0.022264097 0.046053752 0.027999602 6 6 -0.029797337 -0.012278605 0.011180240 7 1 -0.010669022 0.003056887 0.025559007 8 1 -0.011110419 0.002544945 -0.000447207 9 1 0.011110419 -0.002544945 0.000447207 10 1 -0.004823410 -0.000799502 -0.009398583 11 1 0.010669022 -0.003056887 -0.025559007 12 1 0.004823410 0.000799502 0.009398583 13 1 0.004637198 0.002695171 -0.017177201 14 1 0.007030365 -0.006538045 0.004763309 15 1 -0.007030365 0.006538045 -0.004763309 16 1 -0.004637198 -0.002695171 0.017177201 ------------------------------------------------------------------- Cartesian Forces: Max 0.046053752 RMS 0.016148136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040701458 RMS 0.009504017 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 --- 0.00234 0.00479 0.01021 0.01754 0.01764 Eigenvalues --- 0.02162 0.02163 0.02715 0.02967 0.03601 Eigenvalues --- 0.03687 0.04287 0.04491 0.04516 0.06452 Eigenvalues --- 0.07053 0.09726 0.10570 0.10710 0.11113 Eigenvalues --- 0.11721 0.12041 0.13608 0.13716 0.15632 Eigenvalues --- 0.15671 0.17157 0.21506 0.34437 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34443 0.34595 0.34595 0.41463 0.44250 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D1 D37 D3 D39 1 0.90906 0.14641 -0.14641 0.11105 -0.11105 A25 A1 D19 D32 D33 1 0.08903 0.08903 0.07687 -0.07687 0.07566 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06982 0.00443 -0.02247 0.00234 2 R2 -0.62773 0.00314 0.00000 0.00479 3 R3 0.00175 0.00009 0.00000 0.01021 4 R4 0.00133 0.00018 0.00000 0.01754 5 R5 -0.04567 0.00143 0.01456 0.01764 6 R6 0.00017 -0.00043 0.00919 0.02162 7 R7 0.59893 0.90906 0.00000 0.02163 8 R8 -0.00140 -0.00016 0.00823 0.02715 9 R9 -0.00096 -0.00077 0.00000 0.02967 10 R10 -0.04567 0.00143 0.02638 0.03601 11 R11 -0.00096 -0.00077 -0.00983 0.03687 12 R12 -0.00140 -0.00016 0.00000 0.04287 13 R13 0.06982 0.00443 -0.02732 0.04491 14 R14 0.00017 -0.00043 0.00000 0.04516 15 R15 0.00133 0.00018 0.00290 0.06452 16 R16 0.00175 0.00009 0.00000 0.07053 17 A1 0.06943 0.08903 0.00000 0.09726 18 A2 0.01971 0.01897 -0.00609 0.10570 19 A3 -0.01787 -0.00674 0.00000 0.10710 20 A4 -0.12681 -0.06733 -0.00006 0.11113 21 A5 0.02783 0.00726 0.00000 0.11721 22 A6 -0.01576 0.00118 -0.00453 0.12041 23 A7 -0.02135 0.00751 -0.01493 0.13608 24 A8 0.02345 0.00483 0.00000 0.13716 25 A9 0.00090 0.00722 0.00000 0.15632 26 A10 -0.08307 -0.04450 -0.00505 0.15671 27 A11 -0.02806 -0.00934 0.00000 0.17157 28 A12 0.02632 0.00971 0.02341 0.21506 29 A13 0.00494 -0.00135 0.00000 0.34437 30 A14 0.01266 0.00774 0.00000 0.34437 31 A15 0.01887 0.00986 -0.01863 0.34437 32 A16 -0.08307 -0.04450 -0.00655 0.34438 33 A17 0.01266 0.00774 -0.01780 0.34441 34 A18 0.00494 -0.00135 0.00000 0.34441 35 A19 0.02632 0.00971 0.00000 0.34441 36 A20 -0.02806 -0.00934 -0.00426 0.34443 37 A21 0.01887 0.00986 -0.01282 0.34595 38 A22 -0.02135 0.00751 0.00000 0.34595 39 A23 0.00090 0.00722 -0.01648 0.41463 40 A24 0.02345 0.00483 -0.05931 0.44250 41 A25 0.06943 0.08903 0.00000 0.45217 42 A26 0.02783 0.00726 0.00000 0.47172 43 A27 -0.12681 -0.06733 0.000001000.00000 44 A28 -0.01787 -0.00674 0.000001000.00000 45 A29 0.01971 0.01897 0.000001000.00000 46 A30 -0.01576 0.00118 0.000001000.00000 47 D1 0.11436 0.14641 0.000001000.00000 48 D2 0.09692 0.03466 0.000001000.00000 49 D3 -0.02499 0.11105 0.000001000.00000 50 D4 -0.04243 -0.00070 0.000001000.00000 51 D5 0.01879 0.07292 0.000001000.00000 52 D6 0.00135 -0.03883 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.05006 0.02817 0.000001000.00000 55 D9 0.08563 0.03848 0.000001000.00000 56 D10 -0.08563 -0.03848 0.000001000.00000 57 D11 -0.03557 -0.01030 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.05006 -0.02817 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.03557 0.01030 0.000001000.00000 62 D16 0.05902 -0.03383 0.000001000.00000 63 D17 0.01955 -0.04529 0.000001000.00000 64 D18 -0.03143 -0.07566 0.000001000.00000 65 D19 0.07889 0.07687 0.000001000.00000 66 D20 0.03942 0.06541 0.000001000.00000 67 D21 -0.01157 0.03504 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.06116 0.02565 0.000001000.00000 70 D24 0.15175 0.06719 0.000001000.00000 71 D25 -0.15175 -0.06719 0.000001000.00000 72 D26 -0.09058 -0.04153 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.06116 -0.02565 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.09058 0.04153 0.000001000.00000 77 D31 -0.05902 0.03383 0.000001000.00000 78 D32 -0.07889 -0.07687 0.000001000.00000 79 D33 0.03143 0.07566 0.000001000.00000 80 D34 0.01157 -0.03504 0.000001000.00000 81 D35 -0.01955 0.04529 0.000001000.00000 82 D36 -0.03942 -0.06541 0.000001000.00000 83 D37 -0.11436 -0.14641 0.000001000.00000 84 D38 -0.01879 -0.07292 0.000001000.00000 85 D39 0.02499 -0.11105 0.000001000.00000 86 D40 -0.09692 -0.03466 0.000001000.00000 87 D41 -0.00135 0.03883 0.000001000.00000 88 D42 0.04243 0.00070 0.000001000.00000 RFO step: Lambda0=2.366572637D-02 Lambda=-3.96164856D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.04622403 RMS(Int)= 0.00867882 Iteration 2 RMS(Cart)= 0.01362290 RMS(Int)= 0.00026892 Iteration 3 RMS(Cart)= 0.00003143 RMS(Int)= 0.00026825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026825 ClnCor: largest displacement from symmetrization is 3.85D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68834 -0.04070 0.00000 -0.02434 -0.02442 2.66392 R2 6.27165 0.00718 0.00000 0.04241 0.04265 6.31429 R3 2.05762 -0.00975 0.00000 -0.00763 -0.00763 2.04999 R4 2.05748 -0.00922 0.00000 -0.00718 -0.00718 2.05030 R5 2.58934 0.01020 0.00000 0.00619 0.00606 2.59540 R6 2.05349 -0.00911 0.00000 -0.00723 -0.00723 2.04626 R7 7.79032 -0.02082 0.00000 0.28502 0.28497 8.07529 R8 2.05439 -0.00834 0.00000 -0.00660 -0.00660 2.04779 R9 2.05289 -0.01038 0.00000 -0.00835 -0.00835 2.04454 R10 2.58934 0.01020 0.00000 0.00619 0.00606 2.59540 R11 2.05289 -0.01038 0.00000 -0.00835 -0.00835 2.04454 R12 2.05439 -0.00834 0.00000 -0.00660 -0.00660 2.04779 R13 2.68834 -0.04070 0.00000 -0.02434 -0.02442 2.66392 R14 2.05349 -0.00911 0.00000 -0.00723 -0.00723 2.04626 R15 2.05748 -0.00922 0.00000 -0.00718 -0.00718 2.05030 R16 2.05762 -0.00975 0.00000 -0.00763 -0.00763 2.04999 A1 1.03910 0.00320 0.00000 0.02967 0.02984 1.06894 A2 2.16583 0.00098 0.00000 -0.00003 -0.00107 2.16476 A3 2.08697 0.00067 0.00000 0.00560 0.00526 2.09223 A4 1.65945 0.01438 0.00000 0.02030 0.02063 1.68008 A5 1.70730 -0.00566 0.00000 -0.00178 -0.00195 1.70536 A6 1.95828 0.00399 0.00000 0.01720 0.01683 1.97511 A7 2.15738 0.01333 0.00000 0.01820 0.01757 2.17496 A8 2.06031 -0.00750 0.00000 -0.00671 -0.00720 2.05312 A9 2.04716 -0.00495 0.00000 -0.00097 -0.00143 2.04573 A10 0.84660 0.00099 0.00000 -0.01115 -0.01156 0.83504 A11 2.01627 0.00393 0.00000 0.01163 0.01177 2.02804 A12 2.14897 -0.00368 0.00000 -0.00327 -0.00347 2.14550 A13 2.38988 -0.00250 0.00000 -0.00700 -0.00693 2.38296 A14 1.73763 -0.00147 0.00000 -0.00472 -0.00465 1.73299 A15 2.04916 0.00095 0.00000 0.00269 0.00241 2.05157 A16 0.84660 0.00099 0.00000 -0.01115 -0.01156 0.83504 A17 1.73763 -0.00147 0.00000 -0.00472 -0.00465 1.73299 A18 2.38988 -0.00250 0.00000 -0.00700 -0.00693 2.38296 A19 2.14897 -0.00368 0.00000 -0.00327 -0.00347 2.14550 A20 2.01627 0.00393 0.00000 0.01163 0.01177 2.02804 A21 2.04916 0.00095 0.00000 0.00269 0.00241 2.05157 A22 2.15738 0.01333 0.00000 0.01820 0.01757 2.17496 A23 2.04716 -0.00495 0.00000 -0.00097 -0.00143 2.04573 A24 2.06031 -0.00750 0.00000 -0.00671 -0.00720 2.05312 A25 1.03910 0.00320 0.00000 0.02967 0.02984 1.06894 A26 1.70730 -0.00566 0.00000 -0.00178 -0.00195 1.70536 A27 1.65945 0.01438 0.00000 0.02030 0.02063 1.68008 A28 2.08697 0.00067 0.00000 0.00560 0.00526 2.09223 A29 2.16583 0.00098 0.00000 -0.00003 -0.00107 2.16476 A30 1.95828 0.00399 0.00000 0.01720 0.01683 1.97511 D1 1.29329 -0.00786 0.00000 0.04000 0.03994 1.33323 D2 -1.63787 -0.01212 0.00000 -0.01934 -0.01925 -1.65711 D3 2.58644 0.01500 0.00000 0.09535 0.09533 2.68177 D4 -0.34472 0.01074 0.00000 0.03601 0.03614 -0.30858 D5 -0.12464 -0.00197 0.00000 0.02647 0.02627 -0.09837 D6 -3.05580 -0.00623 0.00000 -0.03286 -0.03292 -3.08871 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05044 -0.00360 0.00000 -0.00233 -0.00219 1.04825 D9 -0.92656 -0.00949 0.00000 -0.02343 -0.02306 -0.94962 D10 0.92656 0.00949 0.00000 0.02343 0.02306 0.94962 D11 -1.16460 0.00589 0.00000 0.02110 0.02088 -1.14372 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05044 0.00360 0.00000 0.00233 0.00219 -1.04825 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.16460 -0.00589 0.00000 -0.02110 -0.02088 1.14372 D16 -1.09949 -0.00507 0.00000 -0.01743 -0.01740 -1.11689 D17 2.89418 0.00140 0.00000 -0.00077 -0.00058 2.89360 D18 0.15351 -0.00231 0.00000 -0.03238 -0.03252 0.12099 D19 1.83314 -0.00115 0.00000 0.04083 0.04091 1.87404 D20 -0.45638 0.00532 0.00000 0.05749 0.05772 -0.39865 D21 3.08614 0.00161 0.00000 0.02587 0.02578 3.11192 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.93859 -0.00417 0.00000 0.00489 0.00491 -0.93368 D24 1.67482 -0.01063 0.00000 -0.01463 -0.01443 1.66039 D25 -1.67482 0.01063 0.00000 0.01463 0.01443 -1.66039 D26 0.52818 0.00646 0.00000 0.01951 0.01934 0.54752 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.93859 0.00417 0.00000 -0.00489 -0.00491 0.93368 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.52818 -0.00646 0.00000 -0.01951 -0.01934 -0.54752 D31 1.09949 0.00507 0.00000 0.01743 0.01740 1.11689 D32 -1.83314 0.00115 0.00000 -0.04083 -0.04091 -1.87404 D33 -0.15351 0.00231 0.00000 0.03238 0.03252 -0.12099 D34 -3.08614 -0.00161 0.00000 -0.02587 -0.02578 -3.11192 D35 -2.89418 -0.00140 0.00000 0.00077 0.00058 -2.89360 D36 0.45638 -0.00532 0.00000 -0.05749 -0.05772 0.39865 D37 -1.29329 0.00786 0.00000 -0.04000 -0.03994 -1.33323 D38 0.12464 0.00197 0.00000 -0.02647 -0.02627 0.09837 D39 -2.58644 -0.01500 0.00000 -0.09535 -0.09533 -2.68177 D40 1.63787 0.01212 0.00000 0.01934 0.01925 1.65711 D41 3.05580 0.00623 0.00000 0.03286 0.03292 3.08871 D42 0.34472 -0.01074 0.00000 -0.03601 -0.03614 0.30858 Item Value Threshold Converged? Maximum Force 0.040701 0.000450 NO RMS Force 0.009504 0.000300 NO Maximum Displacement 0.163934 0.001800 NO RMS Displacement 0.058271 0.001200 NO Predicted change in Energy=-3.576112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.967118 -0.681512 2.101303 2 6 0 -7.174187 0.252132 2.799003 3 6 0 -7.165803 1.604011 2.556810 4 6 0 -6.037458 -1.746684 0.156722 5 6 0 -6.029075 -0.394805 -0.085471 6 6 0 -5.236144 0.538839 0.612229 7 1 0 -7.708996 -1.728415 1.982228 8 1 0 -6.424422 -0.133879 3.478254 9 1 0 -6.778840 -0.008794 -0.764722 10 1 0 -4.507778 0.193555 1.338471 11 1 0 -5.494266 1.585743 0.731304 12 1 0 -8.695484 -0.336227 1.375061 13 1 0 -6.697769 2.222687 3.313429 14 1 0 -7.854994 2.083528 1.874430 15 1 0 -5.348268 -2.226200 0.839102 16 1 0 -6.505492 -2.365359 -0.599897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409687 0.000000 3 C 2.464388 1.373428 0.000000 4 C 2.939315 3.502722 4.273259 0.000000 5 C 2.936016 3.170173 3.502722 1.373428 0.000000 6 C 3.341380 2.936016 2.939315 2.464388 1.409687 7 H 1.084810 2.208101 3.424948 2.475246 2.979267 8 H 2.139114 1.082836 2.102134 3.712607 3.595068 9 H 3.174689 3.595068 3.712607 2.102134 1.082836 10 H 3.648930 3.040776 3.246357 2.738791 2.165207 11 H 3.623857 2.979267 2.475246 3.424948 2.208101 12 H 1.084972 2.165207 2.738791 3.246357 3.040776 13 H 3.393356 2.091577 1.083646 5.114363 4.341766 14 H 2.776596 2.161561 1.081925 4.574328 3.649290 15 H 3.292049 3.649290 4.574328 1.081925 2.161561 16 H 3.502595 4.341766 5.114363 1.083646 2.091577 6 7 8 9 10 6 C 0.000000 7 H 3.623857 0.000000 8 H 3.174689 2.535896 0.000000 9 H 2.139114 3.371650 4.259589 0.000000 10 H 1.084972 3.788956 2.891264 3.101949 0.000000 11 H 1.084810 4.177737 3.371650 2.535896 1.811076 12 H 3.648930 1.811076 3.101949 2.891264 4.221243 13 H 3.502595 4.290208 2.378085 4.649451 3.579651 14 H 3.292049 3.816261 3.087990 3.535680 3.881122 15 H 2.776596 2.669750 3.535680 3.087990 2.609791 16 H 3.393356 2.919159 4.649451 2.378085 3.781028 11 12 13 14 15 11 H 0.000000 12 H 3.788956 0.000000 13 H 2.919159 3.781028 0.000000 14 H 2.669750 2.609791 1.851824 0.000000 15 H 3.816261 3.881122 5.266502 5.092085 0.000000 16 H 4.290208 3.579651 6.033346 5.266502 1.851824 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365487 -0.610176 0.744537 2 6 0 -0.572556 0.323469 1.442237 3 6 0 -0.564173 1.675348 1.200044 4 6 0 0.564173 -1.675348 -1.200044 5 6 0 0.572556 -0.323469 -1.442237 6 6 0 1.365487 0.610176 -0.744537 7 1 0 -1.107365 -1.657079 0.625462 8 1 0 0.177209 -0.062543 2.121488 9 1 0 -0.177209 0.062543 -2.121488 10 1 0 2.093853 0.264891 -0.018295 11 1 0 1.107365 1.657079 -0.625462 12 1 0 -2.093853 -0.264891 0.018295 13 1 0 -0.096138 2.294023 1.956663 14 1 0 -1.253363 2.154864 0.517664 15 1 0 1.253363 -2.154864 -0.517664 16 1 0 0.096138 -2.294023 -1.956663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9416962 2.3918974 1.8257699 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.3976112094 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.506986508 A.U. after 11 cycles Convg = 0.3234D-08 -V/T = 2.0035 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 0.024028893 0.007700029 -0.012330344 2 6 -0.018491586 -0.036601061 -0.021851295 3 6 -0.000055846 -0.008451905 0.010236517 4 6 0.000055846 0.008451905 -0.010236517 5 6 0.018491586 0.036601061 0.021851295 6 6 -0.024028893 -0.007700029 0.012330344 7 1 -0.009037912 0.003679939 0.021310762 8 1 -0.007322936 0.002035134 -0.000348572 9 1 0.007322936 -0.002035134 0.000348572 10 1 -0.003352957 -0.000662638 -0.007459639 11 1 0.009037912 -0.003679939 -0.021310762 12 1 0.003352957 0.000662638 0.007459639 13 1 0.004812641 0.002932658 -0.014772355 14 1 0.005180520 -0.004936121 0.002862320 15 1 -0.005180520 0.004936121 -0.002862320 16 1 -0.004812641 -0.002932658 0.014772355 ------------------------------------------------------------------- Cartesian Forces: Max 0.036601061 RMS 0.013083014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030245300 RMS 0.007649216 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00468 0.00598 0.01058 0.01770 0.01777 Eigenvalues --- 0.02149 0.02266 0.02711 0.02950 0.03482 Eigenvalues --- 0.03664 0.04274 0.04524 0.04572 0.06446 Eigenvalues --- 0.06930 0.09646 0.10377 0.10533 0.11082 Eigenvalues --- 0.11579 0.11898 0.13650 0.13749 0.15806 Eigenvalues --- 0.15841 0.17154 0.21290 0.34406 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34452 0.34595 0.34612 0.41652 0.44369 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D24 D25 D30 D26 1 0.28840 0.26336 0.26336 0.25980 0.25980 D22 D23 D28 D29 D7 1 0.23832 0.23476 0.23476 0.23121 0.19533 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07057 0.00000 0.00000 0.00468 2 R2 -0.62842 0.00000 -0.02536 0.00598 3 R3 0.00196 0.00000 0.00000 0.01058 4 R4 0.00153 0.00000 0.00000 0.01770 5 R5 -0.04595 0.00000 0.01183 0.01777 6 R6 0.00037 0.00000 0.00000 0.02149 7 R7 0.59258 0.00000 0.00308 0.02266 8 R8 -0.00122 0.00000 0.00580 0.02711 9 R9 -0.00073 0.00000 0.00000 0.02950 10 R10 -0.04595 0.00000 -0.01128 0.03482 11 R11 -0.00073 0.00000 0.02165 0.03664 12 R12 -0.00122 0.00000 0.00000 0.04274 13 R13 0.07057 0.00000 -0.02365 0.04524 14 R14 0.00037 0.00000 0.00000 0.04572 15 R15 0.00153 0.00000 0.00285 0.06446 16 R16 0.00196 0.00000 0.00000 0.06930 17 A1 0.07412 -0.01303 0.00000 0.09646 18 A2 0.01969 -0.00282 -0.00526 0.10377 19 A3 -0.01763 -0.00011 0.00000 0.10533 20 A4 -0.13243 -0.01039 -0.00034 0.11082 21 A5 0.02792 0.01421 0.00000 0.11579 22 A6 -0.01366 -0.00082 -0.00206 0.11898 23 A7 -0.02821 0.00052 -0.01108 0.13650 24 A8 0.02236 -0.00196 0.00000 0.13749 25 A9 0.00809 0.00136 0.00000 0.15806 26 A10 -0.08334 0.01453 -0.00237 0.15841 27 A11 -0.03034 0.00802 0.00000 0.17154 28 A12 0.02635 -0.00215 0.02003 0.21290 29 A13 0.00539 0.00568 -0.01997 0.34406 30 A14 0.01393 -0.01334 0.00000 0.34437 31 A15 0.01937 -0.00383 0.00000 0.34437 32 A16 -0.08334 -0.01453 0.00013 0.34438 33 A17 0.01393 0.01334 0.00000 0.34441 34 A18 0.00539 -0.00568 0.00000 0.34441 35 A19 0.02635 0.00215 -0.00199 0.34442 36 A20 -0.03034 -0.00802 -0.00510 0.34452 37 A21 0.01937 0.00383 0.00000 0.34595 38 A22 -0.02821 -0.00052 -0.00864 0.34612 39 A23 0.00809 -0.00136 -0.00934 0.41652 40 A24 0.02236 0.00196 -0.04480 0.44369 41 A25 0.07412 0.01303 0.00000 0.45217 42 A26 0.02792 -0.01421 0.00000 0.47172 43 A27 -0.13243 0.01039 0.000001000.00000 44 A28 -0.01763 0.00011 0.000001000.00000 45 A29 0.01969 0.00282 0.000001000.00000 46 A30 -0.01366 0.00082 0.000001000.00000 47 D1 0.11619 0.07302 0.000001000.00000 48 D2 0.09728 0.07356 0.000001000.00000 49 D3 -0.02314 0.04983 0.000001000.00000 50 D4 -0.04205 0.05037 0.000001000.00000 51 D5 0.01956 0.06281 0.000001000.00000 52 D6 0.00065 0.06335 0.000001000.00000 53 D7 0.00000 0.19533 0.000001000.00000 54 D8 0.04765 0.18940 0.000001000.00000 55 D9 0.08288 0.18908 0.000001000.00000 56 D10 -0.08288 0.18908 0.000001000.00000 57 D11 -0.03523 0.18315 0.000001000.00000 58 D12 0.00000 0.18283 0.000001000.00000 59 D13 -0.04765 0.18940 0.000001000.00000 60 D14 0.00000 0.18347 0.000001000.00000 61 D15 0.03523 0.18315 0.000001000.00000 62 D16 0.05871 0.07135 0.000001000.00000 63 D17 0.01797 0.07159 0.000001000.00000 64 D18 -0.03227 0.06601 0.000001000.00000 65 D19 0.07869 0.07054 0.000001000.00000 66 D20 0.03795 0.07078 0.000001000.00000 67 D21 -0.01229 0.06521 0.000001000.00000 68 D22 0.00000 0.23832 0.000001000.00000 69 D23 0.06249 0.23476 0.000001000.00000 70 D24 0.15406 0.26336 0.000001000.00000 71 D25 -0.15406 0.26336 0.000001000.00000 72 D26 -0.09157 0.25980 0.000001000.00000 73 D27 0.00000 0.28840 0.000001000.00000 74 D28 -0.06249 0.23476 0.000001000.00000 75 D29 0.00000 0.23121 0.000001000.00000 76 D30 0.09157 0.25980 0.000001000.00000 77 D31 -0.05871 0.07135 0.000001000.00000 78 D32 -0.07869 0.07054 0.000001000.00000 79 D33 0.03227 0.06601 0.000001000.00000 80 D34 0.01229 0.06521 0.000001000.00000 81 D35 -0.01797 0.07159 0.000001000.00000 82 D36 -0.03795 0.07078 0.000001000.00000 83 D37 -0.11619 0.07302 0.000001000.00000 84 D38 -0.01956 0.06281 0.000001000.00000 85 D39 0.02314 0.04983 0.000001000.00000 86 D40 -0.09728 0.07356 0.000001000.00000 87 D41 -0.00065 0.06335 0.000001000.00000 88 D42 0.04205 0.05037 0.000001000.00000 RFO step: Lambda0=4.675335626D-03 Lambda=-3.98086851D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.05347228 RMS(Int)= 0.00557528 Iteration 2 RMS(Cart)= 0.00844949 RMS(Int)= 0.00039175 Iteration 3 RMS(Cart)= 0.00001410 RMS(Int)= 0.00039168 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039168 ClnCor: largest displacement from symmetrization is 1.19D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66392 -0.03025 0.00000 -0.03309 -0.03348 2.63044 R2 6.31429 0.00431 0.00000 0.05608 0.05615 6.37045 R3 2.04999 -0.00804 0.00000 -0.00973 -0.00973 2.04027 R4 2.05030 -0.00703 0.00000 -0.00912 -0.00274 2.04756 R5 2.59540 0.00911 0.00000 0.00672 0.00669 2.60210 R6 2.04626 -0.00601 0.00000 -0.00858 -0.00858 2.03768 R7 8.07529 -0.02376 0.00000 -0.25303 -0.25259 7.82270 R8 2.04779 -0.00656 0.00000 -0.00819 -0.00819 2.03960 R9 2.04454 -0.00729 0.00000 -0.00981 -0.00981 2.03473 R10 2.59540 0.00911 0.00000 0.00672 0.00669 2.60210 R11 2.04454 -0.00729 0.00000 -0.00981 -0.00981 2.03473 R12 2.04779 -0.00656 0.00000 -0.00819 -0.00819 2.03960 R13 2.66392 -0.03025 0.00000 -0.03309 -0.03348 2.63044 R14 2.04626 -0.00601 0.00000 -0.00858 -0.00858 2.03768 R15 2.05030 -0.00703 0.00000 -0.00912 -0.00274 2.04756 R16 2.04999 -0.00804 0.00000 -0.00973 -0.00973 2.04027 A1 1.06894 0.00074 0.00000 -0.02410 -0.02357 1.04537 A2 2.16476 -0.00031 0.00000 -0.01637 -0.01656 2.14820 A3 2.09223 0.00089 0.00000 0.01286 0.00887 2.10111 A4 1.68008 0.01266 0.00000 0.07871 0.07941 1.75949 A5 1.70536 -0.00361 0.00000 -0.00597 -0.00709 1.69826 A6 1.97511 0.00325 0.00000 0.02276 0.02538 2.00049 A7 2.17496 0.01021 0.00000 0.01855 0.01848 2.19344 A8 2.05312 -0.00538 0.00000 -0.01142 -0.01146 2.04166 A9 2.04573 -0.00441 0.00000 -0.00642 -0.00634 2.03939 A10 0.83504 0.00041 0.00000 0.01695 0.01656 0.85160 A11 2.02804 0.00355 0.00000 0.02429 0.02507 2.05311 A12 2.14550 -0.00321 0.00000 -0.01101 -0.01128 2.13422 A13 2.38296 -0.00256 0.00000 -0.01075 -0.01212 2.37084 A14 1.73299 -0.00113 0.00000 -0.01268 -0.01227 1.72072 A15 2.05157 0.00085 0.00000 -0.00441 -0.00517 2.04640 A16 0.83504 0.00041 0.00000 0.01647 0.01656 0.85160 A17 1.73299 -0.00113 0.00000 -0.01225 -0.01227 1.72072 A18 2.38296 -0.00256 0.00000 -0.01093 -0.01212 2.37084 A19 2.14550 -0.00321 0.00000 -0.01094 -0.01128 2.13422 A20 2.02804 0.00355 0.00000 0.02402 0.02507 2.05311 A21 2.05157 0.00085 0.00000 -0.00428 -0.00517 2.04640 A22 2.17496 0.01021 0.00000 0.01853 0.01848 2.19344 A23 2.04573 -0.00441 0.00000 -0.00646 -0.00634 2.03939 A24 2.05312 -0.00538 0.00000 -0.01135 -0.01146 2.04166 A25 1.06894 0.00074 0.00000 -0.02367 -0.02357 1.04537 A26 1.70536 -0.00361 0.00000 -0.00643 -0.00709 1.69826 A27 1.68008 0.01266 0.00000 0.07905 0.07941 1.75949 A28 2.09223 0.00089 0.00000 0.01287 0.00887 2.10111 A29 2.16476 -0.00031 0.00000 -0.01628 -0.01656 2.14820 A30 1.97511 0.00325 0.00000 0.02278 0.02538 2.00049 D1 1.33323 -0.00656 0.00000 -0.04589 -0.04665 1.28658 D2 -1.65711 -0.00943 0.00000 -0.05089 -0.05150 -1.70861 D3 2.68177 0.01202 0.00000 0.05656 0.05638 2.73815 D4 -0.30858 0.00915 0.00000 0.05156 0.05154 -0.25704 D5 -0.09837 -0.00174 0.00000 -0.01404 -0.01541 -0.11377 D6 -3.08871 -0.00461 0.00000 -0.01904 -0.02025 -3.10897 D7 3.14159 0.00000 0.00000 0.00319 0.00000 3.14159 D8 1.04825 -0.00291 0.00000 -0.01899 -0.01863 1.02962 D9 -0.94962 -0.00810 0.00000 -0.05689 -0.06063 -1.01025 D10 0.94962 0.00810 0.00000 0.06305 0.06063 1.01025 D11 -1.14372 0.00519 0.00000 0.04088 0.04200 -1.10172 D12 3.14159 0.00000 0.00000 0.00298 0.00000 3.14159 D13 -1.04825 0.00291 0.00000 0.02517 0.01863 -1.02962 D14 3.14159 0.00000 0.00000 0.00299 0.00000 3.14159 D15 1.14372 -0.00519 0.00000 -0.03490 -0.04200 1.10172 D16 -1.11689 -0.00424 0.00000 -0.00003 -0.00027 -1.11716 D17 2.89360 0.00201 0.00000 0.03527 0.03559 2.92919 D18 0.12099 -0.00193 0.00000 0.00862 0.00866 0.12965 D19 1.87404 -0.00147 0.00000 0.00455 0.00416 1.87820 D20 -0.39865 0.00478 0.00000 0.03985 0.04002 -0.35863 D21 3.11192 0.00084 0.00000 0.01319 0.01309 3.12501 D22 3.14159 0.00000 0.00000 0.00389 0.00000 3.14159 D23 -0.93368 -0.00364 0.00000 -0.00710 -0.01138 -0.94507 D24 1.66039 -0.00931 0.00000 -0.06832 -0.07286 1.58753 D25 -1.66039 0.00931 0.00000 0.07691 0.07286 -1.58753 D26 0.54752 0.00567 0.00000 0.06592 0.06148 0.60900 D27 3.14159 0.00000 0.00000 0.00470 0.00000 3.14159 D28 0.93368 0.00364 0.00000 0.01476 0.01138 0.94507 D29 3.14159 0.00000 0.00000 0.00377 0.00000 3.14159 D30 -0.54752 -0.00567 0.00000 -0.05745 -0.06148 -0.60900 D31 1.11689 0.00424 0.00000 0.00235 0.00027 1.11716 D32 -1.87404 0.00147 0.00000 -0.00224 -0.00416 -1.87820 D33 -0.12099 0.00193 0.00000 -0.00647 -0.00866 -0.12965 D34 -3.11192 -0.00084 0.00000 -0.01106 -0.01309 -3.12501 D35 -2.89360 -0.00201 0.00000 -0.03294 -0.03559 -2.92919 D36 0.39865 -0.00478 0.00000 -0.03754 -0.04002 0.35863 D37 -1.33323 0.00656 0.00000 0.04827 0.04665 -1.28658 D38 0.09837 0.00174 0.00000 0.01609 0.01541 0.11377 D39 -2.68177 -0.01202 0.00000 -0.05493 -0.05638 -2.73815 D40 1.65711 0.00943 0.00000 0.05329 0.05150 1.70861 D41 3.08871 0.00461 0.00000 0.02111 0.02025 3.10897 D42 0.30858 -0.00915 0.00000 -0.04992 -0.05154 0.25704 Item Value Threshold Converged? Maximum Force 0.030245 0.000450 NO RMS Force 0.007649 0.000300 NO Maximum Displacement 0.137996 0.001800 NO RMS Displacement 0.058434 0.001200 NO Predicted change in Energy=-1.806547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.969628 -0.723713 2.094369 2 6 0 -7.184151 0.202390 2.774767 3 6 0 -7.135523 1.554832 2.520636 4 6 0 -6.067739 -1.697505 0.192896 5 6 0 -6.019111 -0.345062 -0.061235 6 6 0 -5.233633 0.581040 0.619163 7 1 0 -7.737737 -1.777453 2.055252 8 1 0 -6.460284 -0.188473 3.471876 9 1 0 -6.742978 0.045800 -0.758344 10 1 0 -4.509785 0.250542 1.354581 11 1 0 -5.465525 1.634781 0.658280 12 1 0 -8.693476 -0.393215 1.358951 13 1 0 -6.641849 2.183118 3.246208 14 1 0 -7.806707 2.034435 1.828649 15 1 0 -5.396555 -2.177107 0.884883 16 1 0 -6.561413 -2.325791 -0.532676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391971 0.000000 3 C 2.463575 1.376970 0.000000 4 C 2.860255 3.394412 4.139593 0.000000 5 C 2.931642 3.114472 3.394412 1.376970 0.000000 6 C 3.371095 2.931642 2.860255 2.463575 1.391971 7 H 1.079663 2.178058 3.418094 2.502730 3.079763 8 H 2.112375 1.078294 2.097598 3.630837 3.563991 9 H 3.199187 3.563991 3.630837 2.097598 1.078294 10 H 3.669737 3.028445 3.155211 2.751657 2.153449 11 H 3.727650 3.079763 2.502730 3.418094 2.178058 12 H 1.083524 2.153449 2.751657 3.155211 3.028445 13 H 3.396968 2.107043 1.079310 4.971071 4.209356 14 H 2.775703 2.153858 1.076732 4.430245 3.525503 15 H 3.193105 3.525503 4.430245 1.076732 2.153858 16 H 3.383946 4.209356 4.971071 1.079310 2.107043 6 7 8 9 10 6 C 0.000000 7 H 3.727650 0.000000 8 H 3.199187 2.482653 0.000000 9 H 2.112375 3.497159 4.246123 0.000000 10 H 1.083524 3.876000 2.912064 3.081156 0.000000 11 H 1.079663 4.331030 3.497159 2.482653 1.820547 12 H 3.669737 1.820547 3.081156 2.912064 4.232932 13 H 3.383946 4.278489 2.389212 4.540351 3.443660 14 H 3.193105 3.819240 3.074795 3.432014 3.778453 15 H 2.775703 2.647758 3.432014 3.074795 2.626872 16 H 3.396968 2.895131 4.540351 2.389212 3.795840 11 12 13 14 15 11 H 0.000000 12 H 3.876000 0.000000 13 H 2.895131 3.795840 0.000000 14 H 2.647758 2.626872 1.840780 0.000000 15 H 3.819240 3.778453 5.112551 4.943340 0.000000 16 H 4.278489 3.443660 5.883594 5.112551 1.840780 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367998 -0.652376 0.737603 2 6 0 -0.582520 0.273726 1.418001 3 6 0 -0.533892 1.626168 1.163870 4 6 0 0.533892 -1.626168 -1.163870 5 6 0 0.582520 -0.273726 -1.418001 6 6 0 1.367998 0.652376 -0.737603 7 1 0 -1.136106 -1.706117 0.698486 8 1 0 0.141347 -0.117137 2.115110 9 1 0 -0.141347 0.117137 -2.115110 10 1 0 2.091845 0.321878 -0.002185 11 1 0 1.136106 1.706117 -0.698486 12 1 0 -2.091845 -0.321878 0.002185 13 1 0 -0.040218 2.254454 1.889442 14 1 0 -1.205076 2.105771 0.471883 15 1 0 1.205076 -2.105771 -0.471883 16 1 0 0.040218 -2.254454 -1.889442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7992895 2.5380976 1.8812933 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 215.0862631045 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.526332086 A.U. after 11 cycles Convg = 0.5809D-08 -V/T = 2.0032 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 0.021280339 0.002048220 -0.019908838 2 6 -0.012284793 -0.022574739 -0.011113253 3 6 0.002152914 -0.014073504 0.004041858 4 6 -0.002152914 0.014073504 -0.004041858 5 6 0.012284793 0.022574739 0.011113253 6 6 -0.021280339 -0.002048220 0.019908838 7 1 -0.010659296 0.002551270 0.018546773 8 1 -0.003661021 0.001430774 0.001495911 9 1 0.003661021 -0.001430774 -0.001495911 10 1 -0.002786227 0.000687311 -0.006823200 11 1 0.010659296 -0.002551270 -0.018546773 12 1 0.002786227 -0.000687311 0.006823200 13 1 0.004894142 0.001535432 -0.010906484 14 1 0.002299198 -0.002744255 0.000767762 15 1 -0.002299198 0.002744255 -0.000767762 16 1 -0.004894142 -0.001535432 0.010906484 ------------------------------------------------------------------- Cartesian Forces: Max 0.022574739 RMS 0.010311289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025445605 RMS 0.005889951 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00217 0.00473 0.01062 0.01827 0.01904 Eigenvalues --- 0.02079 0.02147 0.02526 0.02997 0.02999 Eigenvalues --- 0.03895 0.04062 0.04303 0.04572 0.06365 Eigenvalues --- 0.06754 0.09583 0.10370 0.10736 0.10863 Eigenvalues --- 0.11441 0.11841 0.13459 0.13687 0.15827 Eigenvalues --- 0.15883 0.17259 0.21295 0.34334 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34443 Eigenvalues --- 0.34478 0.34595 0.34709 0.41621 0.44329 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A4 A27 D1 D37 1 0.78569 -0.20031 -0.20031 0.16545 -0.16545 D9 D10 D2 D40 D42 1 0.13531 -0.13531 0.12528 -0.12528 0.12293 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06897 0.00515 -0.04072 -0.00217 2 R2 -0.63043 0.03223 0.00000 0.00473 3 R3 0.00194 0.00321 0.00000 0.01062 4 R4 0.00142 0.00337 -0.01303 0.01827 5 R5 -0.04550 0.00367 0.00000 0.01904 6 R6 0.00034 -0.00381 -0.00209 0.02079 7 R7 0.60167 0.78569 0.00000 0.02147 8 R8 -0.00126 0.00218 -0.00016 0.02526 9 R9 -0.00077 -0.00306 0.00285 0.02997 10 R10 -0.04550 0.00367 0.00000 0.02999 11 R11 -0.00077 -0.00306 0.00229 0.03895 12 R12 -0.00126 0.00218 0.00000 0.04062 13 R13 0.06897 0.00515 0.01327 0.04303 14 R14 0.00034 -0.00381 0.00000 0.04572 15 R15 0.00142 0.00337 0.00294 0.06365 16 R16 0.00194 0.00321 0.00000 0.06754 17 A1 0.07304 0.05843 0.00000 0.09583 18 A2 0.01965 0.02602 -0.00373 0.10370 19 A3 -0.01620 -0.03372 0.00000 0.10736 20 A4 -0.12898 -0.20031 -0.00001 0.10863 21 A5 0.02282 0.01491 0.00000 0.11441 22 A6 -0.01314 -0.02982 -0.00021 0.11841 23 A7 -0.02001 -0.00986 -0.00652 0.13459 24 A8 0.01751 0.00425 0.00000 0.13687 25 A9 0.00428 0.01030 0.00000 0.15827 26 A10 -0.08454 -0.05281 -0.00102 0.15883 27 A11 -0.03207 -0.00789 0.00000 0.17259 28 A12 0.02562 0.00054 0.01228 0.21295 29 A13 0.00737 0.01585 -0.01250 0.34334 30 A14 0.01439 0.02269 0.00000 0.34437 31 A15 0.02108 0.00311 0.00000 0.34437 32 A16 -0.08454 -0.05281 0.00012 0.34438 33 A17 0.01439 0.02269 0.00000 0.34441 34 A18 0.00737 0.01585 0.00000 0.34441 35 A19 0.02562 0.00054 -0.00444 0.34443 36 A20 -0.03207 -0.00789 -0.00186 0.34478 37 A21 0.02108 0.00311 0.00000 0.34595 38 A22 -0.02001 -0.00986 -0.00487 0.34709 39 A23 0.00428 0.01030 -0.00385 0.41621 40 A24 0.01751 0.00425 -0.02442 0.44329 41 A25 0.07304 0.05843 0.00000 0.45217 42 A26 0.02282 0.01491 0.00000 0.47172 43 A27 -0.12898 -0.20031 0.000001000.00000 44 A28 -0.01620 -0.03372 0.000001000.00000 45 A29 0.01965 0.02602 0.000001000.00000 46 A30 -0.01314 -0.02982 0.000001000.00000 47 D1 0.10840 0.16545 0.000001000.00000 48 D2 0.09286 0.12528 0.000001000.00000 49 D3 -0.02763 -0.08275 0.000001000.00000 50 D4 -0.04317 -0.12293 0.000001000.00000 51 D5 0.01572 0.08151 0.000001000.00000 52 D6 0.00019 0.04134 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.04720 0.06011 0.000001000.00000 55 D9 0.08559 0.13531 0.000001000.00000 56 D10 -0.08559 -0.13531 0.000001000.00000 57 D11 -0.03839 -0.07520 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.04720 -0.06011 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.03839 0.07520 0.000001000.00000 62 D16 0.05709 -0.06783 0.000001000.00000 63 D17 0.02289 -0.09562 0.000001000.00000 64 D18 -0.02961 -0.08195 0.000001000.00000 65 D19 0.07360 -0.02815 0.000001000.00000 66 D20 0.03940 -0.05594 0.000001000.00000 67 D21 -0.01310 -0.04227 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.05968 0.00229 0.000001000.00000 70 D24 0.14909 0.08265 0.000001000.00000 71 D25 -0.14909 -0.08265 0.000001000.00000 72 D26 -0.08941 -0.08036 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.05968 -0.00229 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.08941 0.08036 0.000001000.00000 77 D31 -0.05709 0.06783 0.000001000.00000 78 D32 -0.07360 0.02815 0.000001000.00000 79 D33 0.02961 0.08195 0.000001000.00000 80 D34 0.01310 0.04227 0.000001000.00000 81 D35 -0.02289 0.09562 0.000001000.00000 82 D36 -0.03940 0.05594 0.000001000.00000 83 D37 -0.10840 -0.16545 0.000001000.00000 84 D38 -0.01572 -0.08151 0.000001000.00000 85 D39 0.02763 0.08275 0.000001000.00000 86 D40 -0.09286 -0.12528 0.000001000.00000 87 D41 -0.00019 -0.04134 0.000001000.00000 88 D42 0.04317 0.12293 0.000001000.00000 RFO step: Lambda0=3.965208490D-02 Lambda=-1.22766832D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.03817481 RMS(Int)= 0.00942363 Iteration 2 RMS(Cart)= 0.01474621 RMS(Int)= 0.00012822 Iteration 3 RMS(Cart)= 0.00003507 RMS(Int)= 0.00012632 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012632 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63044 -0.01655 0.00000 -0.01141 -0.01151 2.61893 R2 6.37045 0.00237 0.00000 0.01620 0.01648 6.38693 R3 2.04027 -0.00545 0.00000 -0.00559 -0.00559 2.03468 R4 2.04756 -0.00670 0.00000 -0.00570 -0.00570 2.04186 R5 2.60210 0.00565 0.00000 0.00576 0.00576 2.60786 R6 2.03768 -0.00201 0.00000 -0.00118 -0.00118 2.03650 R7 7.82270 -0.02545 0.00000 0.29229 0.29214 8.11484 R8 2.03960 -0.00420 0.00000 -0.00400 -0.00400 2.03560 R9 2.03473 -0.00315 0.00000 -0.00269 -0.00269 2.03204 R10 2.60210 0.00565 0.00000 0.00576 0.00576 2.60786 R11 2.03473 -0.00315 0.00000 -0.00269 -0.00269 2.03204 R12 2.03960 -0.00420 0.00000 -0.00400 -0.00400 2.03560 R13 2.63044 -0.01655 0.00000 -0.01141 -0.01151 2.61893 R14 2.03768 -0.00201 0.00000 -0.00118 -0.00118 2.03650 R15 2.04756 -0.00670 0.00000 -0.00570 -0.00570 2.04186 R16 2.04027 -0.00545 0.00000 -0.00559 -0.00559 2.03468 A1 1.04537 -0.00115 0.00000 0.01907 0.01922 1.06459 A2 2.14820 0.00045 0.00000 0.00828 0.00847 2.15668 A3 2.10111 0.00114 0.00000 -0.00571 -0.00590 2.09521 A4 1.75949 0.01351 0.00000 -0.02314 -0.02333 1.73616 A5 1.69826 -0.00196 0.00000 0.00582 0.00603 1.70429 A6 2.00049 0.00144 0.00000 -0.00205 -0.00206 1.99843 A7 2.19344 0.00736 0.00000 0.00826 0.00814 2.20158 A8 2.04166 -0.00337 0.00000 -0.00142 -0.00157 2.04009 A9 2.03939 -0.00378 0.00000 -0.00327 -0.00339 2.03600 A10 0.85160 0.00060 0.00000 -0.02347 -0.02383 0.82776 A11 2.05311 0.00221 0.00000 0.00327 0.00340 2.05651 A12 2.13422 -0.00225 0.00000 -0.00446 -0.00464 2.12959 A13 2.37084 -0.00214 0.00000 -0.00337 -0.00331 2.36752 A14 1.72072 -0.00152 0.00000 0.00170 0.00174 1.72246 A15 2.04640 0.00109 0.00000 0.00703 0.00694 2.05333 A16 0.85160 0.00060 0.00000 -0.02347 -0.02383 0.82776 A17 1.72072 -0.00152 0.00000 0.00170 0.00174 1.72246 A18 2.37084 -0.00214 0.00000 -0.00337 -0.00331 2.36752 A19 2.13422 -0.00225 0.00000 -0.00446 -0.00464 2.12959 A20 2.05311 0.00221 0.00000 0.00327 0.00340 2.05651 A21 2.04640 0.00109 0.00000 0.00703 0.00694 2.05333 A22 2.19344 0.00736 0.00000 0.00826 0.00814 2.20158 A23 2.03939 -0.00378 0.00000 -0.00327 -0.00339 2.03600 A24 2.04166 -0.00337 0.00000 -0.00142 -0.00157 2.04009 A25 1.04537 -0.00115 0.00000 0.01907 0.01922 1.06459 A26 1.69826 -0.00196 0.00000 0.00582 0.00603 1.70429 A27 1.75949 0.01351 0.00000 -0.02314 -0.02333 1.73616 A28 2.10111 0.00114 0.00000 -0.00571 -0.00590 2.09521 A29 2.14820 0.00045 0.00000 0.00828 0.00847 2.15668 A30 2.00049 0.00144 0.00000 -0.00205 -0.00206 1.99843 D1 1.28658 -0.00634 0.00000 0.06321 0.06327 1.34985 D2 -1.70861 -0.00769 0.00000 0.03370 0.03379 -1.67482 D3 2.73815 0.01097 0.00000 0.03998 0.04001 2.77816 D4 -0.25704 0.00963 0.00000 0.01047 0.01053 -0.24651 D5 -0.11377 -0.00212 0.00000 0.03817 0.03822 -0.07556 D6 -3.10897 -0.00346 0.00000 0.00866 0.00873 -3.10023 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.02962 -0.00274 0.00000 0.01398 0.01389 1.04351 D9 -1.01025 -0.00695 0.00000 0.02007 0.01996 -0.99030 D10 1.01025 0.00695 0.00000 -0.02007 -0.01996 0.99030 D11 -1.10172 0.00421 0.00000 -0.00608 -0.00607 -1.10779 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02962 0.00274 0.00000 -0.01398 -0.01389 -1.04351 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.10172 -0.00421 0.00000 0.00608 0.00607 1.10779 D16 -1.11716 -0.00119 0.00000 -0.03128 -0.03102 -1.14818 D17 2.92919 0.00322 0.00000 -0.02502 -0.02489 2.90431 D18 0.12965 -0.00054 0.00000 -0.04597 -0.04594 0.08372 D19 1.87820 0.00018 0.00000 -0.00166 -0.00146 1.87674 D20 -0.35863 0.00459 0.00000 0.00459 0.00467 -0.35396 D21 3.12501 0.00083 0.00000 -0.01635 -0.01638 3.10863 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.94507 -0.00195 0.00000 0.00257 0.00270 -0.94237 D24 1.58753 -0.00628 0.00000 0.01598 0.01615 1.60367 D25 -1.58753 0.00628 0.00000 -0.01598 -0.01615 -1.60367 D26 0.60900 0.00433 0.00000 -0.01340 -0.01345 0.59555 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.94507 0.00195 0.00000 -0.00257 -0.00270 0.94237 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.60900 -0.00433 0.00000 0.01340 0.01345 -0.59555 D31 1.11716 0.00119 0.00000 0.03128 0.03102 1.14818 D32 -1.87820 -0.00018 0.00000 0.00166 0.00146 -1.87674 D33 -0.12965 0.00054 0.00000 0.04597 0.04594 -0.08372 D34 -3.12501 -0.00083 0.00000 0.01635 0.01638 -3.10863 D35 -2.92919 -0.00322 0.00000 0.02502 0.02489 -2.90431 D36 0.35863 -0.00459 0.00000 -0.00459 -0.00467 0.35396 D37 -1.28658 0.00634 0.00000 -0.06321 -0.06327 -1.34985 D38 0.11377 0.00212 0.00000 -0.03817 -0.03822 0.07556 D39 -2.73815 -0.01097 0.00000 -0.03998 -0.04001 -2.77816 D40 1.70861 0.00769 0.00000 -0.03370 -0.03379 1.67482 D41 3.10897 0.00346 0.00000 -0.00866 -0.00873 3.10023 D42 0.25704 -0.00963 0.00000 -0.01047 -0.01053 0.24651 Item Value Threshold Converged? Maximum Force 0.025446 0.000450 NO RMS Force 0.005890 0.000300 NO Maximum Displacement 0.124326 0.001800 NO RMS Displacement 0.051137 0.001200 NO Predicted change in Energy= 8.840303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.979711 -0.687739 2.116194 2 6 0 -7.197533 0.236507 2.790457 3 6 0 -7.180114 1.599470 2.574869 4 6 0 -6.023148 -1.742143 0.138663 5 6 0 -6.005729 -0.379179 -0.076925 6 6 0 -5.223550 0.545066 0.597338 7 1 0 -7.752290 -1.739133 2.069898 8 1 0 -6.462728 -0.154074 3.475209 9 1 0 -6.740534 0.011401 -0.761677 10 1 0 -4.497246 0.211263 1.324356 11 1 0 -5.450972 1.596461 0.643634 12 1 0 -8.706016 -0.353935 1.389176 13 1 0 -6.697324 2.219069 3.311998 14 1 0 -7.854713 2.076446 1.886612 15 1 0 -5.348549 -2.219118 0.826920 16 1 0 -6.505938 -2.361742 -0.598466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385880 0.000000 3 C 2.465981 1.380018 0.000000 4 C 2.974985 3.510875 4.294187 0.000000 5 C 2.966747 3.165652 3.510875 1.380018 0.000000 6 C 3.379816 2.966747 2.974985 2.465981 1.385880 7 H 1.076705 2.174883 3.424712 2.592221 3.083634 8 H 2.105460 1.077672 2.097659 3.721254 3.588479 9 H 3.210374 3.588479 3.721254 2.097659 1.077672 10 H 3.682767 3.072725 3.269355 2.747733 2.141899 11 H 3.712213 3.083634 2.592221 3.424712 2.174883 12 H 1.080508 2.141899 2.747733 3.269355 3.072725 13 H 3.394701 2.110158 1.077195 5.120133 4.325968 14 H 2.776517 2.152718 1.075307 4.581656 3.647508 15 H 3.306110 3.647508 4.581656 1.075307 2.152718 16 H 3.513356 4.325968 5.120133 1.077195 2.110158 6 7 8 9 10 6 C 0.000000 7 H 3.712213 0.000000 8 H 3.210374 2.479977 0.000000 9 H 2.105460 3.479345 4.249208 0.000000 10 H 1.080508 3.867193 2.936453 3.069824 0.000000 11 H 1.076705 4.296100 3.479345 2.479977 1.814318 12 H 3.682767 1.814318 3.069824 2.936453 4.247045 13 H 3.513356 4.280553 2.390289 4.633626 3.580831 14 H 3.306110 3.821352 3.071885 3.538254 3.881703 15 H 2.776517 2.748335 3.538254 3.071885 2.622768 16 H 3.394701 3.010182 4.633626 2.390289 3.788461 11 12 13 14 15 11 H 0.000000 12 H 3.867193 0.000000 13 H 3.010182 3.788461 0.000000 14 H 2.748335 2.622768 1.841634 0.000000 15 H 3.821352 3.881703 5.262349 5.084847 0.000000 16 H 4.280553 3.580831 6.025959 5.262349 1.841634 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378080 -0.616403 0.759428 2 6 0 -0.595902 0.307843 1.433691 3 6 0 -0.578483 1.670806 1.218103 4 6 0 0.578483 -1.670806 -1.218103 5 6 0 0.595902 -0.307843 -1.433691 6 6 0 1.378080 0.616403 -0.759428 7 1 0 -1.150659 -1.667797 0.713132 8 1 0 0.138903 -0.082737 2.118443 9 1 0 -0.138903 0.082737 -2.118443 10 1 0 2.104385 0.282599 -0.032410 11 1 0 1.150659 1.667797 -0.713132 12 1 0 -2.104385 -0.282599 0.032410 13 1 0 -0.095693 2.290405 1.955232 14 1 0 -1.253082 2.147782 0.529846 15 1 0 1.253082 -2.147782 -0.529846 16 1 0 0.095693 -2.290405 -1.955232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8968923 2.3757598 1.8028758 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.2514961065 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.517709904 A.U. after 11 cycles Convg = 0.3988D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016074594 0.001920929 -0.020070420 2 6 -0.008838562 -0.018099970 -0.007720684 3 6 0.001852184 -0.017916186 0.002178085 4 6 -0.001852184 0.017916186 -0.002178085 5 6 0.008838562 0.018099970 0.007720684 6 6 -0.016074594 -0.001920929 0.020070420 7 1 -0.008094066 0.000902796 0.017408114 8 1 -0.003274345 0.001306018 0.002068519 9 1 0.003274345 -0.001306018 -0.002068519 10 1 -0.000936781 0.000293105 -0.005111255 11 1 0.008094066 -0.000902796 -0.017408114 12 1 0.000936781 -0.000293105 0.005111255 13 1 0.005535389 0.002472619 -0.010086479 14 1 0.001597713 -0.001639922 0.000544286 15 1 -0.001597713 0.001639922 -0.000544286 16 1 -0.005535389 -0.002472619 0.010086479 ------------------------------------------------------------------- Cartesian Forces: Max 0.020070420 RMS 0.009166520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025388718 RMS 0.005125154 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00446 0.00463 0.01082 0.01853 0.01950 Eigenvalues --- 0.02142 0.02168 0.02488 0.02936 0.02985 Eigenvalues --- 0.03331 0.04044 0.04122 0.04582 0.06344 Eigenvalues --- 0.06751 0.09448 0.10306 0.10535 0.10971 Eigenvalues --- 0.11461 0.11822 0.13620 0.13795 0.15889 Eigenvalues --- 0.15950 0.17205 0.21120 0.34375 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34483 0.34595 0.34714 0.41673 0.44335 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A4 A27 D1 D37 1 0.81434 -0.18292 -0.18292 0.18152 -0.18152 D2 D40 D9 D10 R2 1 0.12303 -0.12303 0.11170 -0.11170 0.10038 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07100 0.00262 -0.03630 -0.00446 2 R2 -0.62945 0.10038 0.00000 0.00463 3 R3 0.00221 0.00441 0.00000 0.01082 4 R4 0.00165 0.00552 0.00000 0.01853 5 R5 -0.04625 0.00397 0.01337 0.01950 6 R6 0.00051 -0.00259 0.00000 0.02142 7 R7 0.59333 0.81434 0.01034 0.02168 8 R8 -0.00103 0.00114 -0.00347 0.02488 9 R9 -0.00054 -0.00180 -0.00152 0.02936 10 R10 -0.04625 0.00397 0.00000 0.02985 11 R11 -0.00054 -0.00180 0.01322 0.03331 12 R12 -0.00103 0.00114 -0.00438 0.04044 13 R13 0.07100 0.00262 0.00000 0.04122 14 R14 0.00051 -0.00259 0.00000 0.04582 15 R15 0.00165 0.00552 -0.00166 0.06344 16 R16 0.00221 0.00441 0.00000 0.06751 17 A1 0.07656 0.05266 0.00000 0.09448 18 A2 0.01934 0.01652 -0.00175 0.10306 19 A3 -0.01667 -0.02597 0.00000 0.10535 20 A4 -0.13357 -0.18292 0.00103 0.10971 21 A5 0.02534 0.02344 0.00000 0.11461 22 A6 -0.01211 -0.02203 0.00068 0.11822 23 A7 -0.02858 -0.00627 -0.00416 0.13620 24 A8 0.01950 0.00705 0.00000 0.13795 25 A9 0.01061 0.00471 0.00000 0.15889 26 A10 -0.08419 -0.05757 -0.00031 0.15950 27 A11 -0.03294 0.00563 0.00000 0.17205 28 A12 0.02544 -0.00432 0.00931 0.21120 29 A13 0.00764 -0.00143 -0.00650 0.34375 30 A14 0.01437 0.02237 0.00000 0.34437 31 A15 0.02071 0.00347 0.00000 0.34437 32 A16 -0.08419 -0.05757 0.00012 0.34438 33 A17 0.01437 0.02237 0.00000 0.34441 34 A18 0.00764 -0.00143 0.00000 0.34441 35 A19 0.02544 -0.00432 -0.00300 0.34444 36 A20 -0.03294 0.00563 -0.00310 0.34483 37 A21 0.02071 0.00347 0.00000 0.34595 38 A22 -0.02858 -0.00627 -0.00466 0.34714 39 A23 0.01061 0.00471 -0.00265 0.41673 40 A24 0.01950 0.00705 -0.01729 0.44335 41 A25 0.07656 0.05266 0.00000 0.45217 42 A26 0.02534 0.02344 0.00000 0.47172 43 A27 -0.13357 -0.18292 0.000001000.00000 44 A28 -0.01667 -0.02597 0.000001000.00000 45 A29 0.01934 0.01652 0.000001000.00000 46 A30 -0.01211 -0.02203 0.000001000.00000 47 D1 0.11261 0.18152 0.000001000.00000 48 D2 0.09535 0.12303 0.000001000.00000 49 D3 -0.02528 -0.03995 0.000001000.00000 50 D4 -0.04254 -0.09843 0.000001000.00000 51 D5 0.01735 0.09869 0.000001000.00000 52 D6 0.00009 0.04020 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.04636 0.05203 0.000001000.00000 55 D9 0.08371 0.11170 0.000001000.00000 56 D10 -0.08371 -0.11170 0.000001000.00000 57 D11 -0.03735 -0.05967 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.04636 -0.05203 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.03735 0.05967 0.000001000.00000 62 D16 0.05912 -0.08498 0.000001000.00000 63 D17 0.02018 -0.08137 0.000001000.00000 64 D18 -0.03022 -0.09909 0.000001000.00000 65 D19 0.07688 -0.02648 0.000001000.00000 66 D20 0.03794 -0.02287 0.000001000.00000 67 D21 -0.01246 -0.04058 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.06220 -0.00158 0.000001000.00000 70 D24 0.15260 0.04963 0.000001000.00000 71 D25 -0.15260 -0.04963 0.000001000.00000 72 D26 -0.09039 -0.05121 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.06220 0.00158 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.09039 0.05121 0.000001000.00000 77 D31 -0.05912 0.08498 0.000001000.00000 78 D32 -0.07688 0.02648 0.000001000.00000 79 D33 0.03022 0.09909 0.000001000.00000 80 D34 0.01246 0.04058 0.000001000.00000 81 D35 -0.02018 0.08137 0.000001000.00000 82 D36 -0.03794 0.02287 0.000001000.00000 83 D37 -0.11261 -0.18152 0.000001000.00000 84 D38 -0.01735 -0.09869 0.000001000.00000 85 D39 0.02528 0.03995 0.000001000.00000 86 D40 -0.09535 -0.12303 0.000001000.00000 87 D41 -0.00009 -0.04020 0.000001000.00000 88 D42 0.04254 0.09843 0.000001000.00000 RFO step: Lambda0=3.413560070D-02 Lambda=-1.41605665D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.04018238 RMS(Int)= 0.00850154 Iteration 2 RMS(Cart)= 0.01329888 RMS(Int)= 0.00015262 Iteration 3 RMS(Cart)= 0.00002883 RMS(Int)= 0.00015159 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015159 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61893 -0.01179 0.00000 -0.00965 -0.00981 2.60913 R2 6.38693 0.00277 0.00000 0.07472 0.07500 6.46192 R3 2.03468 -0.00334 0.00000 -0.00255 -0.00255 2.03213 R4 2.04186 -0.00416 0.00000 -0.00185 -0.00185 2.04001 R5 2.60786 0.00392 0.00000 0.00443 0.00433 2.61219 R6 2.03650 -0.00139 0.00000 0.00014 0.00014 2.03665 R7 8.11484 -0.02539 0.00000 0.28348 0.28342 8.39826 R8 2.03560 -0.00300 0.00000 -0.00354 -0.00354 2.03206 R9 2.03204 -0.00208 0.00000 -0.00083 -0.00083 2.03121 R10 2.60786 0.00392 0.00000 0.00443 0.00433 2.61219 R11 2.03204 -0.00208 0.00000 -0.00083 -0.00083 2.03121 R12 2.03560 -0.00300 0.00000 -0.00354 -0.00354 2.03206 R13 2.61893 -0.01179 0.00000 -0.00965 -0.00981 2.60913 R14 2.03650 -0.00139 0.00000 0.00014 0.00014 2.03665 R15 2.04186 -0.00416 0.00000 -0.00185 -0.00185 2.04001 R16 2.03468 -0.00334 0.00000 -0.00255 -0.00255 2.03213 A1 1.06459 -0.00164 0.00000 0.01143 0.01137 1.07596 A2 2.15668 -0.00062 0.00000 -0.00075 -0.00071 2.15597 A3 2.09521 0.00163 0.00000 0.00080 0.00066 2.09587 A4 1.73616 0.01175 0.00000 -0.01524 -0.01525 1.72091 A5 1.70429 -0.00109 0.00000 0.01237 0.01247 1.71676 A6 1.99843 0.00165 0.00000 0.00258 0.00262 2.00105 A7 2.20158 0.00542 0.00000 0.00742 0.00717 2.20875 A8 2.04009 -0.00222 0.00000 0.00235 0.00216 2.04225 A9 2.03600 -0.00306 0.00000 -0.00606 -0.00625 2.02975 A10 0.82776 0.00099 0.00000 -0.02301 -0.02345 0.80432 A11 2.05651 0.00181 0.00000 0.01316 0.01307 2.06958 A12 2.12959 -0.00174 0.00000 -0.00767 -0.00787 2.12172 A13 2.36752 -0.00219 0.00000 -0.01672 -0.01639 2.35114 A14 1.72246 -0.00119 0.00000 0.00271 0.00268 1.72514 A15 2.05333 0.00081 0.00000 0.00558 0.00526 2.05859 A16 0.82776 0.00099 0.00000 -0.02301 -0.02345 0.80432 A17 1.72246 -0.00119 0.00000 0.00271 0.00268 1.72514 A18 2.36752 -0.00219 0.00000 -0.01672 -0.01639 2.35114 A19 2.12959 -0.00174 0.00000 -0.00767 -0.00787 2.12172 A20 2.05651 0.00181 0.00000 0.01316 0.01307 2.06958 A21 2.05333 0.00081 0.00000 0.00558 0.00526 2.05859 A22 2.20158 0.00542 0.00000 0.00742 0.00717 2.20875 A23 2.03600 -0.00306 0.00000 -0.00606 -0.00625 2.02975 A24 2.04009 -0.00222 0.00000 0.00235 0.00216 2.04225 A25 1.06459 -0.00164 0.00000 0.01143 0.01137 1.07596 A26 1.70429 -0.00109 0.00000 0.01237 0.01247 1.71676 A27 1.73616 0.01175 0.00000 -0.01524 -0.01525 1.72091 A28 2.09521 0.00163 0.00000 0.00080 0.00066 2.09587 A29 2.15668 -0.00062 0.00000 -0.00075 -0.00071 2.15597 A30 1.99843 0.00165 0.00000 0.00258 0.00262 2.00105 D1 1.34985 -0.00559 0.00000 0.07161 0.07165 1.42150 D2 -1.67482 -0.00675 0.00000 0.03286 0.03289 -1.64193 D3 2.77816 0.00966 0.00000 0.05983 0.05983 2.83799 D4 -0.24651 0.00850 0.00000 0.02108 0.02108 -0.22544 D5 -0.07556 -0.00201 0.00000 0.04816 0.04817 -0.02739 D6 -3.10023 -0.00316 0.00000 0.00940 0.00941 -3.09082 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04351 -0.00277 0.00000 0.00795 0.00785 1.05136 D9 -0.99030 -0.00695 0.00000 0.00569 0.00564 -0.98465 D10 0.99030 0.00695 0.00000 -0.00569 -0.00564 0.98465 D11 -1.10779 0.00418 0.00000 0.00226 0.00221 -1.10558 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04351 0.00277 0.00000 -0.00795 -0.00785 -1.05136 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10779 -0.00418 0.00000 -0.00226 -0.00221 1.10558 D16 -1.14818 -0.00109 0.00000 -0.04519 -0.04501 -1.19319 D17 2.90431 0.00330 0.00000 -0.01360 -0.01323 2.89107 D18 0.08372 -0.00004 0.00000 -0.05420 -0.05419 0.02953 D19 1.87674 0.00011 0.00000 -0.00602 -0.00601 1.87073 D20 -0.35396 0.00450 0.00000 0.02557 0.02577 -0.32819 D21 3.10863 0.00116 0.00000 -0.01503 -0.01518 3.09345 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.94237 -0.00175 0.00000 -0.00280 -0.00277 -0.94514 D24 1.60367 -0.00625 0.00000 -0.01430 -0.01411 1.58956 D25 -1.60367 0.00625 0.00000 0.01430 0.01411 -1.58956 D26 0.59555 0.00450 0.00000 0.01150 0.01134 0.60689 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.94237 0.00175 0.00000 0.00280 0.00277 0.94514 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.59555 -0.00450 0.00000 -0.01150 -0.01134 -0.60689 D31 1.14818 0.00109 0.00000 0.04519 0.04501 1.19319 D32 -1.87674 -0.00011 0.00000 0.00602 0.00601 -1.87073 D33 -0.08372 0.00004 0.00000 0.05420 0.05419 -0.02953 D34 -3.10863 -0.00116 0.00000 0.01503 0.01518 -3.09345 D35 -2.90431 -0.00330 0.00000 0.01360 0.01323 -2.89107 D36 0.35396 -0.00450 0.00000 -0.02557 -0.02577 0.32819 D37 -1.34985 0.00559 0.00000 -0.07161 -0.07165 -1.42150 D38 0.07556 0.00201 0.00000 -0.04816 -0.04817 0.02739 D39 -2.77816 -0.00966 0.00000 -0.05983 -0.05983 -2.83799 D40 1.67482 0.00675 0.00000 -0.03286 -0.03289 1.64193 D41 3.10023 0.00316 0.00000 -0.00940 -0.00941 3.09082 D42 0.24651 -0.00850 0.00000 -0.02108 -0.02108 0.22544 Item Value Threshold Converged? Maximum Force 0.025389 0.000450 NO RMS Force 0.005125 0.000300 NO Maximum Displacement 0.117312 0.001800 NO RMS Displacement 0.051126 0.001200 NO Predicted change in Energy= 6.740107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.004547 -0.654753 2.140795 2 6 0 -7.217098 0.264970 2.804376 3 6 0 -7.230193 1.636425 2.631958 4 6 0 -5.973069 -1.779098 0.081574 5 6 0 -5.986164 -0.407643 -0.090844 6 6 0 -5.198715 0.512081 0.572737 7 1 0 -7.784720 -1.706689 2.102073 8 1 0 -6.469638 -0.124697 3.475942 9 1 0 -6.733624 -0.017975 -0.762410 10 1 0 -4.466437 0.178322 1.292288 11 1 0 -5.418542 1.564016 0.611459 12 1 0 -8.736825 -0.320995 1.421244 13 1 0 -6.742312 2.251884 3.366463 14 1 0 -7.910725 2.111148 1.948691 15 1 0 -5.292537 -2.253821 0.764841 16 1 0 -6.460950 -2.394557 -0.652931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380691 0.000000 3 C 2.467867 1.382312 0.000000 4 C 3.103456 3.624841 4.444166 0.000000 5 C 3.019129 3.217126 3.624841 1.382312 0.000000 6 C 3.419502 3.019129 3.103456 2.467867 1.380691 7 H 1.075356 2.168609 3.429969 2.714726 3.119488 8 H 2.102266 1.077747 2.095783 3.808589 3.610507 9 H 3.232542 3.610507 3.808589 2.095783 1.077747 10 H 3.732586 3.140072 3.399871 2.750866 2.136814 11 H 3.734866 3.119488 2.714726 3.429969 2.168609 12 H 1.079527 2.136814 2.750866 3.399871 3.140072 13 H 3.397653 2.118771 1.075321 5.256524 4.426942 14 H 2.774152 2.149811 1.074867 4.730185 3.769343 15 H 3.435878 3.769343 4.730185 1.074867 2.149811 16 H 3.635177 4.426942 5.256524 1.075321 2.118771 6 7 8 9 10 6 C 0.000000 7 H 3.734866 0.000000 8 H 3.232542 2.473793 0.000000 9 H 2.102266 3.487379 4.247905 0.000000 10 H 1.079527 3.901284 2.978754 3.066015 0.000000 11 H 1.075356 4.303282 3.487379 2.473793 1.813885 12 H 3.732586 1.813885 3.066015 2.978754 4.301413 13 H 3.635177 4.284343 2.394677 4.711680 3.712340 14 H 3.435878 3.822994 3.067284 3.642636 4.003723 15 H 2.774152 2.880715 3.642636 3.067284 2.622205 16 H 3.397653 3.132982 4.711680 2.394677 3.792317 11 12 13 14 15 11 H 0.000000 12 H 3.901284 0.000000 13 H 3.132982 3.792317 0.000000 14 H 2.880715 2.622205 1.842573 0.000000 15 H 3.822994 4.003723 5.401080 5.225836 0.000000 16 H 4.284343 3.712340 6.150131 5.401080 1.842573 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402916 -0.583417 0.784029 2 6 0 -0.615467 0.336307 1.447610 3 6 0 -0.628562 1.707762 1.275192 4 6 0 0.628562 -1.707762 -1.275192 5 6 0 0.615467 -0.336307 -1.447610 6 6 0 1.402916 0.583417 -0.784029 7 1 0 -1.183089 -1.635352 0.745307 8 1 0 0.131993 -0.053361 2.119176 9 1 0 -0.131993 0.053361 -2.119176 10 1 0 2.135194 0.249658 -0.064478 11 1 0 1.183089 1.635352 -0.745307 12 1 0 -2.135194 -0.249658 0.064478 13 1 0 -0.140681 2.323221 2.009697 14 1 0 -1.309094 2.182484 0.591925 15 1 0 1.309094 -2.182484 -0.591925 16 1 0 0.140681 -2.323221 -2.009697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9562928 2.2255365 1.7212463 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 211.1956891908 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.511073954 A.U. after 11 cycles Convg = 0.3414D-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 0.012615276 0.000523627 -0.020824436 2 6 -0.006176800 -0.012397455 -0.002472516 3 6 0.002379685 -0.020003989 -0.002135730 4 6 -0.002379685 0.020003989 0.002135730 5 6 0.006176800 0.012397455 0.002472516 6 6 -0.012615276 -0.000523627 0.020824436 7 1 -0.006192165 0.000702319 0.015381495 8 1 -0.003282341 0.000676362 0.001903802 9 1 0.003282341 -0.000676362 -0.001903802 10 1 -0.000187802 0.000173730 -0.004791036 11 1 0.006192165 -0.000702319 -0.015381495 12 1 0.000187802 -0.000173730 0.004791036 13 1 0.005323634 0.002361722 -0.008706330 14 1 0.001091926 -0.000661492 0.001037080 15 1 -0.001091926 0.000661492 -0.001037080 16 1 -0.005323634 -0.002361722 0.008706330 ------------------------------------------------------------------- Cartesian Forces: Max 0.020824436 RMS 0.008233948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024757325 RMS 0.004445026 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 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00595 0.00452 0.01107 0.01858 0.01946 Eigenvalues --- 0.02137 0.02191 0.02491 0.02943 0.03012 Eigenvalues --- 0.03176 0.04036 0.04139 0.04577 0.06309 Eigenvalues --- 0.06684 0.09254 0.10296 0.10386 0.11088 Eigenvalues --- 0.11475 0.11796 0.13779 0.13911 0.15950 Eigenvalues --- 0.15989 0.17145 0.20977 0.34366 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34480 0.34595 0.34692 0.41731 0.44412 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D1 D37 A4 A27 1 0.81905 0.18390 -0.18390 -0.18193 -0.18193 R2 D40 D2 D9 D10 1 0.15280 -0.12506 0.12506 0.10385 -0.10385 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07230 0.00448 -0.03334 -0.00595 2 R2 -0.62961 0.15280 0.00000 0.00452 3 R3 0.00240 0.00341 0.00000 0.01107 4 R4 0.00179 0.00291 0.00000 0.01858 5 R5 -0.04700 0.00151 0.01191 0.01946 6 R6 0.00062 -0.00459 0.00000 0.02137 7 R7 0.58362 0.81905 0.00959 0.02191 8 R8 -0.00083 0.00036 0.00431 0.02491 9 R9 -0.00039 -0.00287 0.00093 0.02943 10 R10 -0.04700 0.00151 0.00000 0.03012 11 R11 -0.00039 -0.00287 0.01197 0.03176 12 R12 -0.00083 0.00036 -0.00288 0.04036 13 R13 0.07230 0.00448 0.00000 0.04139 14 R14 0.00062 -0.00459 0.00000 0.04577 15 R15 0.00179 0.00291 0.00125 0.06309 16 R16 0.00240 0.00341 0.00000 0.06684 17 A1 0.07970 0.04937 0.00000 0.09254 18 A2 0.01916 0.01131 -0.00042 0.10296 19 A3 -0.01734 -0.02346 0.00000 0.10386 20 A4 -0.13739 -0.18193 0.00068 0.11088 21 A5 0.02714 0.03562 0.00000 0.11475 22 A6 -0.01075 -0.01528 0.00161 0.11796 23 A7 -0.03675 -0.00595 -0.00135 0.13779 24 A8 0.02035 0.00192 0.00000 0.13911 25 A9 0.01743 0.00768 0.00000 0.15950 26 A10 -0.08465 -0.05745 -0.00104 0.15989 27 A11 -0.03480 0.00655 0.00000 0.17145 28 A12 0.02492 -0.00307 0.00650 0.20977 29 A13 0.01002 -0.01466 -0.00531 0.34366 30 A14 0.01388 0.03082 0.00000 0.34437 31 A15 0.02092 0.00251 0.00000 0.34437 32 A16 -0.08465 -0.05745 0.00018 0.34438 33 A17 0.01388 0.03082 -0.00244 0.34441 34 A18 0.01002 -0.01466 0.00000 0.34441 35 A19 0.02492 -0.00307 0.00000 0.34441 36 A20 -0.03480 0.00655 -0.00202 0.34480 37 A21 0.02092 0.00251 0.00000 0.34595 38 A22 -0.03675 -0.00595 -0.00369 0.34692 39 A23 0.01743 0.00768 -0.00188 0.41731 40 A24 0.02035 0.00192 -0.01080 0.44412 41 A25 0.07970 0.04937 0.00000 0.45217 42 A26 0.02714 0.03562 0.00000 0.47172 43 A27 -0.13739 -0.18193 0.000001000.00000 44 A28 -0.01734 -0.02346 0.000001000.00000 45 A29 0.01916 0.01131 0.000001000.00000 46 A30 -0.01075 -0.01528 0.000001000.00000 47 D1 0.11550 0.18390 0.000001000.00000 48 D2 0.09799 0.12506 0.000001000.00000 49 D3 -0.02421 -0.03434 0.000001000.00000 50 D4 -0.04171 -0.09318 0.000001000.00000 51 D5 0.01753 0.09077 0.000001000.00000 52 D6 0.00002 0.03194 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.04554 0.05288 0.000001000.00000 55 D9 0.08314 0.10385 0.000001000.00000 56 D10 -0.08314 -0.10385 0.000001000.00000 57 D11 -0.03761 -0.05097 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.04554 -0.05288 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.03761 0.05097 0.000001000.00000 62 D16 0.06314 -0.09011 0.000001000.00000 63 D17 0.01937 -0.06604 0.000001000.00000 64 D18 -0.02907 -0.09111 0.000001000.00000 65 D19 0.08067 -0.03186 0.000001000.00000 66 D20 0.03690 -0.00779 0.000001000.00000 67 D21 -0.01154 -0.03286 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.06452 -0.00874 0.000001000.00000 70 D24 0.15488 0.03229 0.000001000.00000 71 D25 -0.15488 -0.03229 0.000001000.00000 72 D26 -0.09036 -0.04104 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.06452 0.00874 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.09036 0.04104 0.000001000.00000 77 D31 -0.06314 0.09011 0.000001000.00000 78 D32 -0.08067 0.03186 0.000001000.00000 79 D33 0.02907 0.09111 0.000001000.00000 80 D34 0.01154 0.03286 0.000001000.00000 81 D35 -0.01937 0.06604 0.000001000.00000 82 D36 -0.03690 0.00779 0.000001000.00000 83 D37 -0.11550 -0.18390 0.000001000.00000 84 D38 -0.01753 -0.09077 0.000001000.00000 85 D39 0.02421 0.03434 0.000001000.00000 86 D40 -0.09799 -0.12506 0.000001000.00000 87 D41 -0.00002 -0.03194 0.000001000.00000 88 D42 0.04171 0.09318 0.000001000.00000 RFO step: Lambda0=3.050394418D-02 Lambda=-1.18816135D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.04308218 RMS(Int)= 0.00734731 Iteration 2 RMS(Cart)= 0.01142630 RMS(Int)= 0.00018494 Iteration 3 RMS(Cart)= 0.00002046 RMS(Int)= 0.00018451 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018451 ClnCor: largest displacement from symmetrization is 2.32D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60913 -0.00759 0.00000 -0.00542 -0.00562 2.60350 R2 6.46192 0.00229 0.00000 0.10473 0.10504 6.56697 R3 2.03213 -0.00251 0.00000 -0.00232 -0.00232 2.02981 R4 2.04001 -0.00337 0.00000 -0.00262 -0.00262 2.03739 R5 2.61219 0.00213 0.00000 0.00186 0.00171 2.61391 R6 2.03665 -0.00133 0.00000 -0.00098 -0.00098 2.03566 R7 8.39826 -0.02476 0.00000 0.27239 0.27236 8.67062 R8 2.03206 -0.00218 0.00000 -0.00313 -0.00313 2.02893 R9 2.03121 -0.00164 0.00000 -0.00110 -0.00110 2.03010 R10 2.61219 0.00213 0.00000 0.00186 0.00171 2.61391 R11 2.03121 -0.00164 0.00000 -0.00110 -0.00110 2.03010 R12 2.03206 -0.00218 0.00000 -0.00313 -0.00313 2.02893 R13 2.60913 -0.00759 0.00000 -0.00542 -0.00562 2.60350 R14 2.03665 -0.00133 0.00000 -0.00098 -0.00098 2.03566 R15 2.04001 -0.00337 0.00000 -0.00262 -0.00262 2.03739 R16 2.03213 -0.00251 0.00000 -0.00232 -0.00232 2.02981 A1 1.07596 -0.00177 0.00000 0.00959 0.00942 1.08538 A2 2.15597 -0.00111 0.00000 -0.00433 -0.00431 2.15166 A3 2.09587 0.00172 0.00000 0.00165 0.00144 2.09731 A4 1.72091 0.01000 0.00000 -0.01774 -0.01768 1.70323 A5 1.71676 -0.00043 0.00000 0.01991 0.02004 1.73680 A6 2.00105 0.00162 0.00000 0.00629 0.00637 2.00742 A7 2.20875 0.00372 0.00000 0.00471 0.00449 2.21324 A8 2.04225 -0.00193 0.00000 -0.00062 -0.00076 2.04149 A9 2.02975 -0.00174 0.00000 -0.00194 -0.00207 2.02768 A10 0.80432 0.00142 0.00000 -0.01961 -0.02011 0.78421 A11 2.06958 0.00102 0.00000 0.01251 0.01244 2.08202 A12 2.12172 -0.00087 0.00000 -0.00604 -0.00617 2.11555 A13 2.35114 -0.00227 0.00000 -0.02511 -0.02470 2.32644 A14 1.72514 -0.00066 0.00000 0.00892 0.00885 1.73399 A15 2.05859 0.00047 0.00000 0.00339 0.00295 2.06154 A16 0.80432 0.00142 0.00000 -0.01961 -0.02011 0.78421 A17 1.72514 -0.00066 0.00000 0.00892 0.00885 1.73399 A18 2.35114 -0.00227 0.00000 -0.02511 -0.02470 2.32644 A19 2.12172 -0.00087 0.00000 -0.00604 -0.00617 2.11555 A20 2.06958 0.00102 0.00000 0.01251 0.01244 2.08202 A21 2.05859 0.00047 0.00000 0.00339 0.00295 2.06154 A22 2.20875 0.00372 0.00000 0.00471 0.00449 2.21324 A23 2.02975 -0.00174 0.00000 -0.00194 -0.00207 2.02768 A24 2.04225 -0.00193 0.00000 -0.00062 -0.00076 2.04149 A25 1.07596 -0.00177 0.00000 0.00959 0.00942 1.08538 A26 1.71676 -0.00043 0.00000 0.01991 0.02004 1.73680 A27 1.72091 0.01000 0.00000 -0.01774 -0.01768 1.70323 A28 2.09587 0.00172 0.00000 0.00165 0.00144 2.09731 A29 2.15597 -0.00111 0.00000 -0.00433 -0.00431 2.15166 A30 2.00105 0.00162 0.00000 0.00629 0.00637 2.00742 D1 1.42150 -0.00509 0.00000 0.06895 0.06889 1.49040 D2 -1.64193 -0.00569 0.00000 0.03474 0.03479 -1.60714 D3 2.83799 0.00793 0.00000 0.05480 0.05472 2.89271 D4 -0.22544 0.00734 0.00000 0.02059 0.02062 -0.20482 D5 -0.02739 -0.00232 0.00000 0.03768 0.03764 0.01025 D6 -3.09082 -0.00292 0.00000 0.00347 0.00354 -3.08728 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05136 -0.00245 0.00000 0.01015 0.00999 1.06135 D9 -0.98465 -0.00643 0.00000 0.00303 0.00297 -0.98168 D10 0.98465 0.00643 0.00000 -0.00303 -0.00297 0.98168 D11 -1.10558 0.00399 0.00000 0.00711 0.00702 -1.09856 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05136 0.00245 0.00000 -0.01015 -0.00999 -1.06135 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10558 -0.00399 0.00000 -0.00711 -0.00702 1.09856 D16 -1.19319 -0.00055 0.00000 -0.04589 -0.04572 -1.23891 D17 2.89107 0.00344 0.00000 -0.00160 -0.00115 2.88992 D18 0.02953 0.00082 0.00000 -0.04275 -0.04283 -0.01330 D19 1.87073 0.00003 0.00000 -0.01185 -0.01181 1.85892 D20 -0.32819 0.00402 0.00000 0.03244 0.03276 -0.29543 D21 3.09345 0.00140 0.00000 -0.00871 -0.00892 3.08453 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.94514 -0.00128 0.00000 -0.00863 -0.00870 -0.95384 D24 1.58956 -0.00539 0.00000 -0.02634 -0.02610 1.56346 D25 -1.58956 0.00539 0.00000 0.02634 0.02610 -1.56346 D26 0.60689 0.00411 0.00000 0.01771 0.01740 0.62429 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.94514 0.00128 0.00000 0.00863 0.00870 0.95384 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.60689 -0.00411 0.00000 -0.01771 -0.01740 -0.62429 D31 1.19319 0.00055 0.00000 0.04589 0.04572 1.23891 D32 -1.87073 -0.00003 0.00000 0.01185 0.01181 -1.85892 D33 -0.02953 -0.00082 0.00000 0.04275 0.04283 0.01330 D34 -3.09345 -0.00140 0.00000 0.00871 0.00892 -3.08453 D35 -2.89107 -0.00344 0.00000 0.00160 0.00115 -2.88992 D36 0.32819 -0.00402 0.00000 -0.03244 -0.03276 0.29543 D37 -1.42150 0.00509 0.00000 -0.06895 -0.06889 -1.49040 D38 0.02739 0.00232 0.00000 -0.03768 -0.03764 -0.01025 D39 -2.83799 -0.00793 0.00000 -0.05480 -0.05472 -2.89271 D40 1.64193 0.00569 0.00000 -0.03474 -0.03479 1.60714 D41 3.09082 0.00292 0.00000 -0.00347 -0.00354 3.08728 D42 0.22544 -0.00734 0.00000 -0.02059 -0.02062 0.20482 Item Value Threshold Converged? Maximum Force 0.024757 0.000450 NO RMS Force 0.004445 0.000300 NO Maximum Displacement 0.124096 0.001800 NO RMS Displacement 0.052077 0.001200 NO Predicted change in Energy= 6.267292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.036547 -0.623090 2.166485 2 6 0 -7.241729 0.293092 2.819917 3 6 0 -7.282367 1.669321 2.687112 4 6 0 -5.920894 -1.811993 0.026420 5 6 0 -5.961532 -0.435764 -0.106385 6 6 0 -5.166715 0.480418 0.547047 7 1 0 -7.820920 -1.674920 2.136221 8 1 0 -6.482305 -0.098838 3.475726 9 1 0 -6.720957 -0.043835 -0.762194 10 1 0 -4.423936 0.146767 1.253690 11 1 0 -5.382342 1.532248 0.577311 12 1 0 -8.779326 -0.289440 1.459842 13 1 0 -6.780418 2.282044 3.411939 14 1 0 -7.972730 2.143544 2.014360 15 1 0 -5.230532 -2.286216 0.699172 16 1 0 -6.422844 -2.424717 -0.698407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377715 0.000000 3 C 2.468803 1.383219 0.000000 4 C 3.235638 3.738932 4.588293 0.000000 5 C 3.083296 3.276184 3.738932 1.383219 0.000000 6 C 3.475090 3.083296 3.235638 2.468803 1.377715 7 H 1.074131 2.162400 3.431831 2.842560 3.165772 8 H 2.098719 1.077227 2.094850 3.892016 3.635415 9 H 3.262433 3.635415 3.892016 2.094850 1.077227 10 H 3.804844 3.227141 3.541680 2.753874 2.133859 11 H 3.770380 3.165772 2.842560 3.431831 2.162400 12 H 1.078141 2.133859 2.753874 3.541680 3.227141 13 H 3.401298 2.125848 1.073666 5.381604 4.520582 14 H 2.771548 2.146499 1.074283 4.879365 3.898116 15 H 3.576691 3.898116 4.879365 1.074283 2.146499 16 H 3.749333 4.520582 5.381604 1.073666 2.125848 6 7 8 9 10 6 C 0.000000 7 H 3.770380 0.000000 8 H 3.262433 2.463777 0.000000 9 H 2.098719 3.503022 4.244990 0.000000 10 H 1.078141 3.954353 3.038856 3.062095 0.000000 11 H 1.074131 4.320045 3.503022 2.463777 1.815375 12 H 3.804844 1.815375 3.062095 3.038856 4.382032 13 H 3.749333 4.285752 2.400321 4.778769 3.843234 14 H 3.576691 3.823423 3.063533 3.749775 4.142424 15 H 2.771548 3.024716 3.749775 3.063533 2.622498 16 H 3.401298 3.248373 4.778769 2.400321 3.797216 11 12 13 14 15 11 H 0.000000 12 H 3.954353 0.000000 13 H 3.248373 3.797216 0.000000 14 H 3.024716 2.622498 1.842286 0.000000 15 H 3.823423 4.142424 5.534461 5.373281 0.000000 16 H 4.285752 3.843234 6.259105 5.534461 1.842286 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434916 -0.551754 0.809719 2 6 0 -0.640098 0.364428 1.463151 3 6 0 -0.680736 1.740657 1.330346 4 6 0 0.680736 -1.740657 -1.330346 5 6 0 0.640098 -0.364428 -1.463151 6 6 0 1.434916 0.551754 -0.809719 7 1 0 -1.219289 -1.603584 0.779455 8 1 0 0.119326 -0.027502 2.118960 9 1 0 -0.119326 0.027502 -2.118960 10 1 0 2.177695 0.218104 -0.103076 11 1 0 1.219289 1.603584 -0.779455 12 1 0 -2.177695 -0.218104 0.103076 13 1 0 -0.178787 2.353381 2.055173 14 1 0 -1.371099 2.214880 0.657594 15 1 0 1.371099 -2.214880 -0.657594 16 1 0 0.178787 -2.353381 -2.055173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9992161 2.0871837 1.6407239 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 209.1142148287 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.504907820 A.U. after 11 cycles Convg = 0.3710D-08 -V/T = 2.0028 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 0.010543467 -0.000024509 -0.020395448 2 6 -0.004883832 -0.008698233 0.001398224 3 6 0.003337455 -0.020575203 -0.005649958 4 6 -0.003337455 0.020575203 0.005649958 5 6 0.004883832 0.008698233 -0.001398224 6 6 -0.010543467 0.000024509 0.020395448 7 1 -0.004825297 0.000485560 0.013305027 8 1 -0.002754435 0.000324261 0.001880970 9 1 0.002754435 -0.000324261 -0.001880970 10 1 0.000547862 0.000142737 -0.004192974 11 1 0.004825297 -0.000485560 -0.013305027 12 1 -0.000547862 -0.000142737 0.004192974 13 1 0.004897277 0.002141433 -0.007279572 14 1 0.000513626 0.000128272 0.001319611 15 1 -0.000513626 -0.000128272 -0.001319611 16 1 -0.004897277 -0.002141433 0.007279572 ------------------------------------------------------------------- Cartesian Forces: Max 0.020575203 RMS 0.007660132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023722045 RMS 0.003911389 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00651 0.00441 0.01131 0.01884 0.01889 Eigenvalues --- 0.02135 0.02164 0.02507 0.02934 0.03064 Eigenvalues --- 0.03106 0.04037 0.04156 0.04557 0.06255 Eigenvalues --- 0.06612 0.09103 0.10273 0.10298 0.11158 Eigenvalues --- 0.11489 0.11765 0.13841 0.13994 0.15984 Eigenvalues --- 0.16013 0.17099 0.20801 0.34366 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34480 0.34595 0.34692 0.41808 0.44464 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D1 D37 A4 1 0.82019 0.20883 0.18242 -0.18242 -0.17910 A27 D2 D40 D9 D10 1 -0.17910 0.12960 -0.12960 0.09594 -0.09594 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07281 0.00679 -0.03004 -0.00651 2 R2 -0.63068 0.20883 0.00000 0.00441 3 R3 0.00256 0.00275 0.00000 0.01131 4 R4 0.00193 0.00224 0.01318 0.01884 5 R5 -0.04764 -0.00097 0.00000 0.01889 6 R6 0.00072 -0.00468 0.00000 0.02135 7 R7 0.57332 0.82019 0.00674 0.02164 8 R8 -0.00065 0.00083 0.00358 0.02507 9 R9 -0.00026 -0.00272 -0.00448 0.02934 10 R10 -0.04764 -0.00097 0.00000 0.03064 11 R11 -0.00026 -0.00272 0.00938 0.03106 12 R12 -0.00065 0.00083 -0.00236 0.04037 13 R13 0.07281 0.00679 0.00000 0.04156 14 R14 0.00072 -0.00468 0.00000 0.04557 15 R15 0.00193 0.00224 0.00087 0.06255 16 R16 0.00256 0.00275 0.00000 0.06612 17 A1 0.08234 0.04622 0.00000 0.09103 18 A2 0.01940 0.00623 0.00000 0.10273 19 A3 -0.01857 -0.01907 0.00011 0.10298 20 A4 -0.14032 -0.17910 0.00062 0.11158 21 A5 0.02874 0.05104 0.00000 0.11489 22 A6 -0.00916 -0.00923 0.00268 0.11765 23 A7 -0.04414 -0.00541 0.00101 0.13841 24 A8 0.02135 -0.00083 0.00000 0.13994 25 A9 0.02337 0.00809 0.00000 0.15984 26 A10 -0.08568 -0.05582 -0.00099 0.16013 27 A11 -0.03712 0.00486 0.00000 0.17099 28 A12 0.02476 0.00025 0.00448 0.20801 29 A13 0.01341 -0.03042 -0.00363 0.34366 30 A14 0.01291 0.04317 0.00000 0.34437 31 A15 0.02134 0.00084 0.00000 0.34437 32 A16 -0.08568 -0.05582 0.00056 0.34437 33 A17 0.01291 0.04317 -0.00172 0.34441 34 A18 0.01341 -0.03042 0.00000 0.34441 35 A19 0.02476 0.00025 0.00000 0.34441 36 A20 -0.03712 0.00486 -0.00138 0.34480 37 A21 0.02134 0.00084 0.00000 0.34595 38 A22 -0.04414 -0.00541 -0.00263 0.34692 39 A23 0.02337 0.00809 -0.00129 0.41808 40 A24 0.02135 -0.00083 -0.00640 0.44464 41 A25 0.08234 0.04622 0.00000 0.45217 42 A26 0.02874 0.05104 0.00000 0.47172 43 A27 -0.14032 -0.17910 0.000001000.00000 44 A28 -0.01857 -0.01907 0.000001000.00000 45 A29 0.01940 0.00623 0.000001000.00000 46 A30 -0.00916 -0.00923 0.000001000.00000 47 D1 0.11739 0.18242 0.000001000.00000 48 D2 0.10020 0.12960 0.000001000.00000 49 D3 -0.02375 -0.03023 0.000001000.00000 50 D4 -0.04094 -0.08306 0.000001000.00000 51 D5 0.01735 0.07603 0.000001000.00000 52 D6 0.00016 0.02320 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.04422 0.05246 0.000001000.00000 55 D9 0.08295 0.09594 0.000001000.00000 56 D10 -0.08295 -0.09594 0.000001000.00000 57 D11 -0.03873 -0.04348 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.04422 -0.05246 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.03873 0.04348 0.000001000.00000 62 D16 0.06785 -0.09353 0.000001000.00000 63 D17 0.01891 -0.04584 0.000001000.00000 64 D18 -0.02756 -0.07497 0.000001000.00000 65 D19 0.08489 -0.04126 0.000001000.00000 66 D20 0.03595 0.00643 0.000001000.00000 67 D21 -0.01052 -0.02270 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.06652 -0.01922 0.000001000.00000 70 D24 0.15643 0.01366 0.000001000.00000 71 D25 -0.15643 -0.01366 0.000001000.00000 72 D26 -0.08992 -0.03287 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.06652 0.01922 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.08992 0.03287 0.000001000.00000 77 D31 -0.06785 0.09353 0.000001000.00000 78 D32 -0.08489 0.04126 0.000001000.00000 79 D33 0.02756 0.07497 0.000001000.00000 80 D34 0.01052 0.02270 0.000001000.00000 81 D35 -0.01891 0.04584 0.000001000.00000 82 D36 -0.03595 -0.00643 0.000001000.00000 83 D37 -0.11739 -0.18242 0.000001000.00000 84 D38 -0.01735 -0.07603 0.000001000.00000 85 D39 0.02375 0.03023 0.000001000.00000 86 D40 -0.10020 -0.12960 0.000001000.00000 87 D41 -0.00016 -0.02320 0.000001000.00000 88 D42 0.04094 0.08306 0.000001000.00000 RFO step: Lambda0=2.695880003D-02 Lambda=-1.07032447D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.04635009 RMS(Int)= 0.00586950 Iteration 2 RMS(Cart)= 0.00906136 RMS(Int)= 0.00020483 Iteration 3 RMS(Cart)= 0.00001244 RMS(Int)= 0.00020469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020469 ClnCor: largest displacement from symmetrization is 9.58D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60350 -0.00471 0.00000 -0.00210 -0.00232 2.60119 R2 6.56697 0.00169 0.00000 0.13072 0.13102 6.69799 R3 2.02981 -0.00182 0.00000 -0.00194 -0.00194 2.02787 R4 2.03739 -0.00241 0.00000 -0.00206 -0.00206 2.03533 R5 2.61391 0.00102 0.00000 0.00006 -0.00013 2.61377 R6 2.03566 -0.00091 0.00000 -0.00068 -0.00068 2.03498 R7 8.67062 -0.02372 0.00000 0.25800 0.25802 8.92864 R8 2.02893 -0.00140 0.00000 -0.00214 -0.00214 2.02680 R9 2.03010 -0.00110 0.00000 -0.00059 -0.00059 2.02951 R10 2.61391 0.00102 0.00000 0.00006 -0.00013 2.61377 R11 2.03010 -0.00110 0.00000 -0.00059 -0.00059 2.02951 R12 2.02893 -0.00140 0.00000 -0.00214 -0.00214 2.02680 R13 2.60350 -0.00471 0.00000 -0.00210 -0.00232 2.60119 R14 2.03566 -0.00091 0.00000 -0.00068 -0.00068 2.03498 R15 2.03739 -0.00241 0.00000 -0.00206 -0.00206 2.03533 R16 2.02981 -0.00182 0.00000 -0.00194 -0.00194 2.02787 A1 1.08538 -0.00179 0.00000 0.00829 0.00805 1.09343 A2 2.15166 -0.00129 0.00000 -0.00674 -0.00676 2.14490 A3 2.09731 0.00177 0.00000 0.00331 0.00303 2.10034 A4 1.70323 0.00855 0.00000 -0.01768 -0.01756 1.68566 A5 1.73680 0.00003 0.00000 0.02737 0.02748 1.76428 A6 2.00742 0.00137 0.00000 0.00850 0.00856 2.01598 A7 2.21324 0.00252 0.00000 0.00286 0.00271 2.21595 A8 2.04149 -0.00144 0.00000 -0.00142 -0.00147 2.04002 A9 2.02768 -0.00108 0.00000 -0.00055 -0.00061 2.02708 A10 0.78421 0.00164 0.00000 -0.01560 -0.01609 0.76812 A11 2.08202 0.00040 0.00000 0.01087 0.01087 2.09290 A12 2.11555 -0.00019 0.00000 -0.00422 -0.00429 2.11126 A13 2.32644 -0.00227 0.00000 -0.03309 -0.03265 2.29379 A14 1.73399 -0.00020 0.00000 0.01590 0.01584 1.74984 A15 2.06154 0.00019 0.00000 0.00125 0.00077 2.06231 A16 0.78421 0.00164 0.00000 -0.01560 -0.01609 0.76812 A17 1.73399 -0.00020 0.00000 0.01590 0.01584 1.74984 A18 2.32644 -0.00227 0.00000 -0.03309 -0.03265 2.29379 A19 2.11555 -0.00019 0.00000 -0.00422 -0.00429 2.11126 A20 2.08202 0.00040 0.00000 0.01087 0.01087 2.09290 A21 2.06154 0.00019 0.00000 0.00125 0.00077 2.06231 A22 2.21324 0.00252 0.00000 0.00286 0.00271 2.21595 A23 2.02768 -0.00108 0.00000 -0.00055 -0.00061 2.02708 A24 2.04149 -0.00144 0.00000 -0.00142 -0.00147 2.04002 A25 1.08538 -0.00179 0.00000 0.00829 0.00805 1.09343 A26 1.73680 0.00003 0.00000 0.02737 0.02748 1.76428 A27 1.70323 0.00855 0.00000 -0.01768 -0.01756 1.68566 A28 2.09731 0.00177 0.00000 0.00331 0.00303 2.10034 A29 2.15166 -0.00129 0.00000 -0.00674 -0.00676 2.14490 A30 2.00742 0.00137 0.00000 0.00850 0.00856 2.01598 D1 1.49040 -0.00471 0.00000 0.06291 0.06279 1.55318 D2 -1.60714 -0.00475 0.00000 0.03770 0.03772 -1.56942 D3 2.89271 0.00640 0.00000 0.04950 0.04939 2.94210 D4 -0.20482 0.00636 0.00000 0.02430 0.02432 -0.18050 D5 0.01025 -0.00258 0.00000 0.02416 0.02409 0.03433 D6 -3.08728 -0.00262 0.00000 -0.00104 -0.00098 -3.08826 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.06135 -0.00218 0.00000 0.01106 0.01086 1.07221 D9 -0.98168 -0.00580 0.00000 0.00031 0.00022 -0.98146 D10 0.98168 0.00580 0.00000 -0.00031 -0.00022 0.98146 D11 -1.09856 0.00362 0.00000 0.01075 0.01064 -1.08792 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.06135 0.00218 0.00000 -0.01106 -0.01086 -1.07221 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09856 -0.00362 0.00000 -0.01075 -0.01064 1.08792 D16 -1.23891 -0.00008 0.00000 -0.04419 -0.04406 -1.28298 D17 2.88992 0.00345 0.00000 0.01186 0.01235 2.90227 D18 -0.01330 0.00146 0.00000 -0.02684 -0.02697 -0.04028 D19 1.85892 -0.00005 0.00000 -0.01918 -0.01918 1.83974 D20 -0.29543 0.00348 0.00000 0.03687 0.03724 -0.25819 D21 3.08453 0.00149 0.00000 -0.00183 -0.00209 3.08245 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.95384 -0.00089 0.00000 -0.01609 -0.01622 -0.97006 D24 1.56346 -0.00447 0.00000 -0.03681 -0.03653 1.52694 D25 -1.56346 0.00447 0.00000 0.03681 0.03653 -1.52694 D26 0.62429 0.00358 0.00000 0.02071 0.02031 0.64460 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.95384 0.00089 0.00000 0.01609 0.01622 0.97006 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.62429 -0.00358 0.00000 -0.02071 -0.02031 -0.64460 D31 1.23891 0.00008 0.00000 0.04419 0.04406 1.28298 D32 -1.85892 0.00005 0.00000 0.01918 0.01918 -1.83974 D33 0.01330 -0.00146 0.00000 0.02684 0.02697 0.04028 D34 -3.08453 -0.00149 0.00000 0.00183 0.00209 -3.08245 D35 -2.88992 -0.00345 0.00000 -0.01186 -0.01235 -2.90227 D36 0.29543 -0.00348 0.00000 -0.03687 -0.03724 0.25819 D37 -1.49040 0.00471 0.00000 -0.06291 -0.06279 -1.55318 D38 -0.01025 0.00258 0.00000 -0.02416 -0.02409 -0.03433 D39 -2.89271 -0.00640 0.00000 -0.04950 -0.04939 -2.94210 D40 1.60714 0.00475 0.00000 -0.03770 -0.03772 1.56942 D41 3.08728 0.00262 0.00000 0.00104 0.00098 3.08826 D42 0.20482 -0.00636 0.00000 -0.02430 -0.02432 0.18050 Item Value Threshold Converged? Maximum Force 0.023722 0.000450 NO RMS Force 0.003911 0.000300 NO Maximum Displacement 0.130723 0.001800 NO RMS Displacement 0.053102 0.001200 NO Predicted change in Energy= 5.447981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.074763 -0.593306 2.192324 2 6 0 -7.271777 0.319969 2.837200 3 6 0 -7.335068 1.698206 2.739444 4 6 0 -5.868194 -1.840878 -0.025912 5 6 0 -5.931484 -0.462642 -0.123668 6 6 0 -5.128498 0.450634 0.521208 7 1 0 -7.861603 -1.644830 2.172124 8 1 0 -6.499388 -0.075501 3.474898 9 1 0 -6.703874 -0.067171 -0.761366 10 1 0 -4.370579 0.117722 1.210240 11 1 0 -5.341659 1.502158 0.541408 12 1 0 -8.832683 -0.260394 1.503292 13 1 0 -6.810733 2.309315 3.447927 14 1 0 -8.040005 2.173873 2.083535 15 1 0 -5.163257 -2.316546 0.629997 16 1 0 -6.392528 -2.451988 -0.734395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376489 0.000000 3 C 2.469315 1.383148 0.000000 4 C 3.368376 3.851846 4.724831 0.000000 5 C 3.158249 3.342993 3.851846 1.383148 0.000000 6 C 3.544421 3.158249 3.368376 2.469315 1.376489 7 H 1.073102 2.156538 3.431469 2.973798 3.223909 8 H 2.096408 1.076866 2.094108 3.971225 3.663614 9 H 3.298552 3.663614 3.971225 2.094108 1.076866 10 H 3.897567 3.332394 3.691149 2.758086 2.133673 11 H 3.819209 3.223909 2.973798 3.431469 2.156538 12 H 1.077051 2.133673 2.758086 3.691149 3.332394 13 H 3.405807 2.131442 1.072534 5.493636 4.605769 14 H 2.769535 2.143629 1.073970 5.028395 4.033462 15 H 3.726566 4.033462 5.028395 1.073970 2.143629 16 H 3.853608 4.605769 5.493636 1.072534 2.131442 6 7 8 9 10 6 C 0.000000 7 H 3.819209 0.000000 8 H 3.298552 2.452681 0.000000 9 H 2.096408 3.526288 4.241205 0.000000 10 H 1.077051 4.027289 3.114135 3.060340 0.000000 11 H 1.073102 4.348895 3.526288 2.452681 1.818515 12 H 3.897567 1.818515 3.060340 3.114135 4.487674 13 H 3.853608 4.285705 2.405205 4.835003 3.970475 14 H 3.726566 3.823895 3.060895 3.860180 4.295939 15 H 2.769535 3.179690 3.860180 3.060895 2.625010 16 H 3.405807 3.355225 4.835003 2.405205 3.804378 11 12 13 14 15 11 H 0.000000 12 H 4.027289 0.000000 13 H 3.355225 3.804378 0.000000 14 H 3.179690 2.625010 1.841472 0.000000 15 H 3.823895 4.295939 5.661581 5.527415 0.000000 16 H 4.285705 3.970475 6.351119 5.661581 1.841472 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473133 -0.521970 0.835558 2 6 0 -0.670146 0.391305 1.480434 3 6 0 -0.733437 1.769542 1.382678 4 6 0 0.733437 -1.769542 -1.382678 5 6 0 0.670146 -0.391305 -1.480434 6 6 0 1.473133 0.521970 -0.835558 7 1 0 -1.259972 -1.573494 0.815358 8 1 0 0.102243 -0.004165 2.118132 9 1 0 -0.102243 0.004165 -2.118132 10 1 0 2.231052 0.189058 -0.146526 11 1 0 1.259972 1.573494 -0.815358 12 1 0 -2.231052 -0.189058 0.146526 13 1 0 -0.209103 2.380651 2.091161 14 1 0 -1.438374 2.245209 0.726769 15 1 0 1.438374 -2.245209 -0.726769 16 1 0 0.209103 -2.380651 -2.091161 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0235893 1.9611844 1.5627604 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 207.0220051966 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.499550405 A.U. after 11 cycles Convg = 0.3804D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009246857 0.000000458 -0.018970400 2 6 -0.004061631 -0.006398244 0.003864673 3 6 0.004160484 -0.019911516 -0.008254657 4 6 -0.004160484 0.019911516 0.008254657 5 6 0.004061631 0.006398244 -0.003864673 6 6 -0.009246857 -0.000000458 0.018970400 7 1 -0.003888205 0.000338892 0.011199503 8 1 -0.002263074 0.000125457 0.001695416 9 1 0.002263074 -0.000125457 -0.001695416 10 1 0.000872842 0.000205991 -0.003664534 11 1 0.003888205 -0.000338892 -0.011199503 12 1 -0.000872842 -0.000205991 0.003664534 13 1 0.004244590 0.001744587 -0.006007512 14 1 0.000156726 0.000609034 0.001521653 15 1 -0.000156726 -0.000609034 -0.001521653 16 1 -0.004244590 -0.001744587 0.006007512 ------------------------------------------------------------------- Cartesian Forces: Max 0.019911516 RMS 0.007136864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022473852 RMS 0.003474272 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00682 0.00432 0.01154 0.01811 0.01941 Eigenvalues --- 0.02134 0.02162 0.02535 0.02899 0.03093 Eigenvalues --- 0.03132 0.04031 0.04168 0.04522 0.06179 Eigenvalues --- 0.06540 0.09017 0.10173 0.10294 0.11165 Eigenvalues --- 0.11503 0.11779 0.13839 0.14039 0.15997 Eigenvalues --- 0.16021 0.17069 0.20625 0.34366 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34480 0.34595 0.34692 0.41893 0.44537 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D1 D37 A4 1 0.81012 0.25784 0.17917 -0.17917 -0.17697 A27 D2 D40 D31 D16 1 -0.17697 0.13463 -0.13463 0.09689 -0.09689 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07266 0.00754 -0.02682 -0.00682 2 R2 -0.63263 0.25784 0.00000 0.00432 3 R3 0.00268 0.00232 0.00000 0.01154 4 R4 0.00205 0.00125 0.01327 0.01811 5 R5 -0.04814 -0.00318 0.00000 0.01941 6 R6 0.00079 -0.00520 0.00000 0.02134 7 R7 0.56336 0.81012 0.00435 0.02162 8 R8 -0.00053 0.00123 0.00279 0.02535 9 R9 -0.00018 -0.00294 0.00637 0.02899 10 R10 -0.04814 -0.00318 0.00599 0.03093 11 R11 -0.00018 -0.00294 0.00000 0.03132 12 R12 -0.00053 0.00123 -0.00185 0.04031 13 R13 0.07266 0.00754 0.00000 0.04168 14 R14 0.00079 -0.00520 0.00000 0.04522 15 R15 0.00205 0.00125 0.00079 0.06179 16 R16 0.00268 0.00232 0.00000 0.06540 17 A1 0.08454 0.04178 0.00000 0.09017 18 A2 0.01999 0.00443 0.00000 0.10173 19 A3 -0.02033 -0.01619 -0.00008 0.10294 20 A4 -0.14232 -0.17697 -0.00091 0.11165 21 A5 0.02988 0.06553 0.00000 0.11503 22 A6 -0.00722 -0.00573 -0.00344 0.11779 23 A7 -0.05039 -0.00473 0.00264 0.13839 24 A8 0.02258 -0.00311 0.00000 0.14039 25 A9 0.02805 0.00851 0.00000 0.15997 26 A10 -0.08717 -0.05424 0.00085 0.16021 27 A11 -0.03993 0.00115 0.00000 0.17069 28 A12 0.02512 0.00498 0.00310 0.20625 29 A13 0.01751 -0.04496 -0.00251 0.34366 30 A14 0.01140 0.05658 0.00072 0.34437 31 A15 0.02197 -0.00094 0.00000 0.34437 32 A16 -0.08717 -0.05424 0.00000 0.34437 33 A17 0.01140 0.05658 -0.00123 0.34440 34 A18 0.01751 -0.04496 0.00000 0.34441 35 A19 0.02512 0.00498 0.00000 0.34441 36 A20 -0.03993 0.00115 -0.00096 0.34480 37 A21 0.02197 -0.00094 0.00000 0.34595 38 A22 -0.05039 -0.00473 -0.00196 0.34692 39 A23 0.02805 0.00851 -0.00099 0.41893 40 A24 0.02258 -0.00311 -0.00392 0.44537 41 A25 0.08454 0.04178 0.00000 0.45217 42 A26 0.02988 0.06553 0.00000 0.47172 43 A27 -0.14232 -0.17697 0.000001000.00000 44 A28 -0.02033 -0.01619 0.000001000.00000 45 A29 0.01999 0.00443 0.000001000.00000 46 A30 -0.00722 -0.00573 0.000001000.00000 47 D1 0.11827 0.17917 0.000001000.00000 48 D2 0.10169 0.13463 0.000001000.00000 49 D3 -0.02374 -0.03191 0.000001000.00000 50 D4 -0.04031 -0.07645 0.000001000.00000 51 D5 0.01698 0.06068 0.000001000.00000 52 D6 0.00041 0.01614 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.04228 0.05230 0.000001000.00000 55 D9 0.08296 0.09288 0.000001000.00000 56 D10 -0.08296 -0.09288 0.000001000.00000 57 D11 -0.04068 -0.04058 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.04228 -0.05230 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04068 0.04058 0.000001000.00000 62 D16 0.07262 -0.09689 0.000001000.00000 63 D17 0.01844 -0.02770 0.000001000.00000 64 D18 -0.02605 -0.05814 0.000001000.00000 65 D19 0.08904 -0.05274 0.000001000.00000 66 D20 0.03486 0.01645 0.000001000.00000 67 D21 -0.00963 -0.01399 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.06800 -0.02983 0.000001000.00000 70 D24 0.15700 -0.00131 0.000001000.00000 71 D25 -0.15700 0.00131 0.000001000.00000 72 D26 -0.08900 -0.02852 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.06800 0.02983 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.08900 0.02852 0.000001000.00000 77 D31 -0.07262 0.09689 0.000001000.00000 78 D32 -0.08904 0.05274 0.000001000.00000 79 D33 0.02605 0.05814 0.000001000.00000 80 D34 0.00963 0.01399 0.000001000.00000 81 D35 -0.01844 0.02770 0.000001000.00000 82 D36 -0.03486 -0.01645 0.000001000.00000 83 D37 -0.11827 -0.17917 0.000001000.00000 84 D38 -0.01698 -0.06068 0.000001000.00000 85 D39 0.02374 0.03191 0.000001000.00000 86 D40 -0.10169 -0.13463 0.000001000.00000 87 D41 -0.00041 -0.01614 0.000001000.00000 88 D42 0.04031 0.07645 0.000001000.00000 RFO step: Lambda0=2.362756601D-02 Lambda=-9.49660404D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.04942333 RMS(Int)= 0.00422637 Iteration 2 RMS(Cart)= 0.00645829 RMS(Int)= 0.00020672 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00020669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020669 ClnCor: largest displacement from symmetrization is 1.49D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60119 -0.00305 0.00000 -0.00043 -0.00064 2.60055 R2 6.69799 0.00095 0.00000 0.15223 0.15249 6.85048 R3 2.02787 -0.00132 0.00000 -0.00161 -0.00161 2.02626 R4 2.03533 -0.00179 0.00000 -0.00193 -0.00193 2.03340 R5 2.61377 0.00040 0.00000 -0.00129 -0.00150 2.61227 R6 2.03498 -0.00067 0.00000 -0.00078 -0.00078 2.03421 R7 8.92864 -0.02247 0.00000 0.24182 0.24186 9.17050 R8 2.02680 -0.00090 0.00000 -0.00143 -0.00143 2.02536 R9 2.02951 -0.00076 0.00000 -0.00047 -0.00047 2.02904 R10 2.61377 0.00040 0.00000 -0.00129 -0.00150 2.61227 R11 2.02951 -0.00076 0.00000 -0.00047 -0.00047 2.02904 R12 2.02680 -0.00090 0.00000 -0.00143 -0.00143 2.02536 R13 2.60119 -0.00305 0.00000 -0.00043 -0.00064 2.60055 R14 2.03498 -0.00067 0.00000 -0.00078 -0.00078 2.03421 R15 2.03533 -0.00179 0.00000 -0.00193 -0.00193 2.03340 R16 2.02787 -0.00132 0.00000 -0.00161 -0.00161 2.02626 A1 1.09343 -0.00171 0.00000 0.00638 0.00608 1.09951 A2 2.14490 -0.00124 0.00000 -0.00698 -0.00703 2.13787 A3 2.10034 0.00168 0.00000 0.00367 0.00334 2.10368 A4 1.68566 0.00731 0.00000 -0.01841 -0.01827 1.66740 A5 1.76428 0.00024 0.00000 0.03374 0.03385 1.79813 A6 2.01598 0.00101 0.00000 0.00871 0.00876 2.02474 A7 2.21595 0.00170 0.00000 0.00159 0.00150 2.21745 A8 2.04002 -0.00105 0.00000 -0.00195 -0.00195 2.03806 A9 2.02708 -0.00065 0.00000 0.00060 0.00059 2.02767 A10 0.76812 0.00170 0.00000 -0.01239 -0.01285 0.75527 A11 2.09290 -0.00004 0.00000 0.00869 0.00872 2.10161 A12 2.11126 0.00030 0.00000 -0.00207 -0.00212 2.10914 A13 2.29379 -0.00221 0.00000 -0.03983 -0.03938 2.25440 A14 1.74984 0.00017 0.00000 0.02293 0.02292 1.77275 A15 2.06231 -0.00001 0.00000 -0.00063 -0.00107 2.06124 A16 0.76812 0.00170 0.00000 -0.01239 -0.01285 0.75527 A17 1.74984 0.00017 0.00000 0.02293 0.02292 1.77275 A18 2.29379 -0.00221 0.00000 -0.03983 -0.03938 2.25440 A19 2.11126 0.00030 0.00000 -0.00207 -0.00212 2.10914 A20 2.09290 -0.00004 0.00000 0.00869 0.00872 2.10161 A21 2.06231 -0.00001 0.00000 -0.00063 -0.00107 2.06124 A22 2.21595 0.00170 0.00000 0.00159 0.00150 2.21745 A23 2.02708 -0.00065 0.00000 0.00060 0.00059 2.02767 A24 2.04002 -0.00105 0.00000 -0.00195 -0.00195 2.03806 A25 1.09343 -0.00171 0.00000 0.00638 0.00608 1.09951 A26 1.76428 0.00024 0.00000 0.03374 0.03385 1.79813 A27 1.68566 0.00731 0.00000 -0.01841 -0.01827 1.66740 A28 2.10034 0.00168 0.00000 0.00367 0.00334 2.10368 A29 2.14490 -0.00124 0.00000 -0.00698 -0.00703 2.13787 A30 2.01598 0.00101 0.00000 0.00871 0.00876 2.02474 D1 1.55318 -0.00432 0.00000 0.05733 0.05717 1.61035 D2 -1.56942 -0.00396 0.00000 0.04125 0.04122 -1.52819 D3 2.94210 0.00509 0.00000 0.04170 0.04158 2.98368 D4 -0.18050 0.00545 0.00000 0.02561 0.02563 -0.15486 D5 0.03433 -0.00266 0.00000 0.01219 0.01210 0.04643 D6 -3.08826 -0.00230 0.00000 -0.00390 -0.00384 -3.09211 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.07221 -0.00188 0.00000 0.01251 0.01229 1.08450 D9 -0.98146 -0.00505 0.00000 0.00073 0.00063 -0.98083 D10 0.98146 0.00505 0.00000 -0.00073 -0.00063 0.98083 D11 -1.08792 0.00317 0.00000 0.01178 0.01166 -1.07627 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.07221 0.00188 0.00000 -0.01251 -0.01229 -1.08450 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.08792 -0.00317 0.00000 -0.01178 -0.01166 1.07627 D16 -1.28298 0.00023 0.00000 -0.04315 -0.04307 -1.32605 D17 2.90227 0.00327 0.00000 0.02251 0.02300 2.92527 D18 -0.04028 0.00181 0.00000 -0.01268 -0.01283 -0.05311 D19 1.83974 -0.00014 0.00000 -0.02720 -0.02724 1.81251 D20 -0.25819 0.00290 0.00000 0.03847 0.03884 -0.21935 D21 3.08245 0.00145 0.00000 0.00328 0.00301 3.08545 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.97006 -0.00057 0.00000 -0.02301 -0.02315 -0.99321 D24 1.52694 -0.00356 0.00000 -0.04382 -0.04353 1.48341 D25 -1.52694 0.00356 0.00000 0.04382 0.04353 -1.48341 D26 0.64460 0.00299 0.00000 0.02081 0.02038 0.66498 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.97006 0.00057 0.00000 0.02301 0.02315 0.99321 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.64460 -0.00299 0.00000 -0.02081 -0.02038 -0.66498 D31 1.28298 -0.00023 0.00000 0.04315 0.04307 1.32605 D32 -1.83974 0.00014 0.00000 0.02720 0.02724 -1.81251 D33 0.04028 -0.00181 0.00000 0.01268 0.01283 0.05311 D34 -3.08245 -0.00145 0.00000 -0.00328 -0.00301 -3.08545 D35 -2.90227 -0.00327 0.00000 -0.02251 -0.02300 -2.92527 D36 0.25819 -0.00290 0.00000 -0.03847 -0.03884 0.21935 D37 -1.55318 0.00432 0.00000 -0.05733 -0.05717 -1.61035 D38 -0.03433 0.00266 0.00000 -0.01219 -0.01210 -0.04643 D39 -2.94210 -0.00509 0.00000 -0.04170 -0.04158 -2.98368 D40 1.56942 0.00396 0.00000 -0.04125 -0.04122 1.52819 D41 3.08826 0.00230 0.00000 0.00390 0.00384 3.09211 D42 0.18050 -0.00545 0.00000 -0.02561 -0.02563 0.15486 Item Value Threshold Converged? Maximum Force 0.022474 0.000450 NO RMS Force 0.003474 0.000300 NO Maximum Displacement 0.135868 0.001800 NO RMS Displacement 0.053917 0.001200 NO Predicted change in Energy= 4.781291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.117932 -0.565324 2.218261 2 6 0 -7.305964 0.345254 2.854932 3 6 0 -7.387498 1.723573 2.787911 4 6 0 -5.815764 -1.866246 -0.074379 5 6 0 -5.897298 -0.487926 -0.141400 6 6 0 -5.085330 0.422651 0.495271 7 1 0 -7.905999 -1.616351 2.206206 8 1 0 -6.518940 -0.054493 3.471011 9 1 0 -6.684322 -0.088179 -0.757479 10 1 0 -4.308566 0.090259 1.161599 11 1 0 -5.297263 1.473679 0.507326 12 1 0 -8.894695 -0.232932 1.551933 13 1 0 -6.834551 2.333802 3.473893 14 1 0 -8.111262 2.202133 2.155433 15 1 0 -5.092000 -2.344805 0.558099 16 1 0 -6.368711 -2.476475 -0.760361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376152 0.000000 3 C 2.469227 1.382355 0.000000 4 C 3.499796 3.961349 4.852818 0.000000 5 C 3.241174 3.414167 3.961349 1.382355 0.000000 6 C 3.625116 3.241174 3.499796 2.469227 1.376152 7 H 1.072250 2.151461 3.429624 3.103643 3.289298 8 H 2.094542 1.076456 2.093452 4.043104 3.691046 9 H 3.337354 3.691046 4.043104 2.093452 1.076456 10 H 4.007192 3.452071 3.846092 2.761738 2.134520 11 H 3.878274 3.289298 3.103643 3.429624 2.151461 12 H 1.076029 2.134520 2.761738 3.846092 3.452071 13 H 3.410075 2.135338 1.071775 5.591830 4.680913 14 H 2.768178 2.141449 1.073723 5.176203 4.172949 15 H 3.883163 4.172949 5.176203 1.073723 2.141449 16 H 3.947716 4.680913 5.591830 1.071775 2.135338 6 7 8 9 10 6 C 0.000000 7 H 3.878274 0.000000 8 H 3.337354 2.441938 0.000000 9 H 2.094542 3.551231 4.231857 0.000000 10 H 1.076029 4.116460 3.200014 3.059234 0.000000 11 H 1.072250 4.386341 3.551231 2.441938 1.821934 12 H 4.007192 1.821934 3.059234 3.200014 4.614043 13 H 3.947716 4.284711 2.409061 4.877815 4.093994 14 H 3.883163 3.824334 3.059182 3.970736 4.461862 15 H 2.768178 3.341481 3.970736 3.059182 2.628216 16 H 3.410075 3.450158 4.877815 2.409061 3.811332 11 12 13 14 15 11 H 0.000000 12 H 4.116460 0.000000 13 H 3.450158 3.811332 0.000000 14 H 3.341481 2.628216 1.840018 0.000000 15 H 3.824334 4.461862 5.781670 5.687009 0.000000 16 H 4.284711 4.093994 6.425316 5.781670 1.840018 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516301 -0.493987 0.861495 2 6 0 -0.704333 0.416590 1.498166 3 6 0 -0.785867 1.794909 1.431145 4 6 0 0.785867 -1.794909 -1.431145 5 6 0 0.704333 -0.416590 -1.498166 6 6 0 1.516301 0.493987 -0.861495 7 1 0 -1.304368 -1.545015 0.849440 8 1 0 0.082691 0.016843 2.114245 9 1 0 -0.082691 -0.016843 -2.114245 10 1 0 2.293065 0.161596 -0.195167 11 1 0 1.304368 1.545015 -0.849440 12 1 0 -2.293065 -0.161596 0.195167 13 1 0 -0.232920 2.405138 2.117127 14 1 0 -1.509631 2.273469 0.798667 15 1 0 1.509631 -2.273469 -0.798667 16 1 0 0.232920 -2.405138 -2.117127 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0336885 1.8479282 1.4890852 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 204.9987209862 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.494851060 A.U. after 11 cycles Convg = 0.3848D-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 0.008285473 0.000318046 -0.017055167 2 6 -0.003355867 -0.004981799 0.005163013 3 6 0.004746027 -0.018463979 -0.009829244 4 6 -0.004746027 0.018463979 0.009829244 5 6 0.003355867 0.004981799 -0.005163013 6 6 -0.008285473 -0.000318046 0.017055167 7 1 -0.003202686 0.000196554 0.009269960 8 1 -0.001720820 0.000038816 0.001509841 9 1 0.001720820 -0.000038816 -0.001509841 10 1 0.001021300 0.000286168 -0.003077450 11 1 0.003202686 -0.000196554 -0.009269960 12 1 -0.001021300 -0.000286168 0.003077450 13 1 0.003508551 0.001297473 -0.004855217 14 1 -0.000079766 0.000840231 0.001554996 15 1 0.000079766 -0.000840231 -0.001554996 16 1 -0.003508551 -0.001297473 0.004855217 ------------------------------------------------------------------- Cartesian Forces: Max 0.018463979 RMS 0.006567553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021004838 RMS 0.003079358 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00687 0.00422 0.01173 0.01723 0.02006 Eigenvalues --- 0.02133 0.02179 0.02566 0.02859 0.03104 Eigenvalues --- 0.03208 0.04022 0.04176 0.04470 0.06080 Eigenvalues --- 0.06480 0.08992 0.10074 0.10266 0.11136 Eigenvalues --- 0.11530 0.11856 0.13782 0.14051 0.16000 Eigenvalues --- 0.16022 0.17049 0.20468 0.34365 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34480 0.34595 0.34692 0.41973 0.44624 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D1 D37 A4 1 0.79201 0.29819 0.17680 -0.17680 -0.17453 A27 D2 D40 D31 D16 1 -0.17453 0.14013 -0.14013 0.10144 -0.10144 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07214 0.00758 -0.02374 -0.00687 2 R2 -0.63520 0.29819 0.00000 0.00422 3 R3 0.00277 0.00215 0.00000 0.01173 4 R4 0.00214 0.00093 0.01258 0.01723 5 R5 -0.04855 -0.00516 0.00000 0.02006 6 R6 0.00085 -0.00523 0.00000 0.02133 7 R7 0.55427 0.79201 0.00276 0.02179 8 R8 -0.00044 0.00164 0.00202 0.02566 9 R9 -0.00013 -0.00295 0.00626 0.02859 10 R10 -0.04855 -0.00516 0.00357 0.03104 11 R11 -0.00013 -0.00295 0.00000 0.03208 12 R12 -0.00044 0.00164 -0.00129 0.04022 13 R13 0.07214 0.00758 0.00000 0.04176 14 R14 0.00085 -0.00523 0.00000 0.04470 15 R15 0.00214 0.00093 0.00092 0.06080 16 R16 0.00277 0.00215 0.00000 0.06480 17 A1 0.08639 0.03570 0.00000 0.08992 18 A2 0.02088 0.00407 0.00000 0.10074 19 A3 -0.02255 -0.01376 -0.00067 0.10266 20 A4 -0.14336 -0.17453 -0.00126 0.11136 21 A5 0.03059 0.07906 0.00000 0.11530 22 A6 -0.00500 -0.00409 -0.00387 0.11856 23 A7 -0.05550 -0.00468 0.00357 0.13782 24 A8 0.02401 -0.00377 0.00000 0.14051 25 A9 0.03153 0.00854 0.00000 0.16000 26 A10 -0.08900 -0.05364 0.00055 0.16022 27 A11 -0.04303 -0.00340 0.00000 0.17049 28 A12 0.02596 0.00944 0.00202 0.20468 29 A13 0.02206 -0.05784 -0.00167 0.34365 30 A14 0.00932 0.06993 0.00062 0.34436 31 A15 0.02267 -0.00187 0.00000 0.34437 32 A16 -0.08900 -0.05364 0.00000 0.34437 33 A17 0.00932 0.06993 -0.00084 0.34440 34 A18 0.02206 -0.05784 0.00000 0.34441 35 A19 0.02596 0.00944 0.00000 0.34441 36 A20 -0.04303 -0.00340 -0.00065 0.34480 37 A21 0.02267 -0.00187 0.00000 0.34595 38 A22 -0.05550 -0.00468 -0.00132 0.34692 39 A23 0.03153 0.00854 -0.00075 0.41973 40 A24 0.02401 -0.00377 -0.00244 0.44624 41 A25 0.08639 0.03570 0.00000 0.45217 42 A26 0.03059 0.07906 0.00000 0.47172 43 A27 -0.14336 -0.17453 0.000001000.00000 44 A28 -0.02255 -0.01376 0.000001000.00000 45 A29 0.02088 0.00407 0.000001000.00000 46 A30 -0.00500 -0.00409 0.000001000.00000 47 D1 0.11826 0.17680 0.000001000.00000 48 D2 0.10241 0.14013 0.000001000.00000 49 D3 -0.02397 -0.03474 0.000001000.00000 50 D4 -0.03983 -0.07141 0.000001000.00000 51 D5 0.01659 0.04818 0.000001000.00000 52 D6 0.00073 0.01151 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03987 0.05162 0.000001000.00000 55 D9 0.08312 0.09235 0.000001000.00000 56 D10 -0.08312 -0.09235 0.000001000.00000 57 D11 -0.04325 -0.04073 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03987 -0.05162 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04325 0.04073 0.000001000.00000 62 D16 0.07726 -0.10144 0.000001000.00000 63 D17 0.01784 -0.01292 0.000001000.00000 64 D18 -0.02474 -0.04290 0.000001000.00000 65 D19 0.09302 -0.06498 0.000001000.00000 66 D20 0.03360 0.02354 0.000001000.00000 67 D21 -0.00897 -0.00644 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.06890 -0.04089 0.000001000.00000 70 D24 0.15654 -0.01313 0.000001000.00000 71 D25 -0.15654 0.01313 0.000001000.00000 72 D26 -0.08764 -0.02776 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.06890 0.04089 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.08764 0.02776 0.000001000.00000 77 D31 -0.07726 0.10144 0.000001000.00000 78 D32 -0.09302 0.06498 0.000001000.00000 79 D33 0.02474 0.04290 0.000001000.00000 80 D34 0.00897 0.00644 0.000001000.00000 81 D35 -0.01784 0.01292 0.000001000.00000 82 D36 -0.03360 -0.02354 0.000001000.00000 83 D37 -0.11826 -0.17680 0.000001000.00000 84 D38 -0.01659 -0.04818 0.000001000.00000 85 D39 0.02397 0.03474 0.000001000.00000 86 D40 -0.10241 -0.14013 0.000001000.00000 87 D41 -0.00073 -0.01151 0.000001000.00000 88 D42 0.03983 0.07141 0.000001000.00000 RFO step: Lambda0=2.055173136D-02 Lambda=-8.28040796D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.05219879 RMS(Int)= 0.00260176 Iteration 2 RMS(Cart)= 0.00388523 RMS(Int)= 0.00019311 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00019311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019311 ClnCor: largest displacement from symmetrization is 5.27D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60055 -0.00200 0.00000 0.00041 0.00023 2.60078 R2 6.85048 0.00015 0.00000 0.16890 0.16911 7.01958 R3 2.02626 -0.00093 0.00000 -0.00127 -0.00127 2.02499 R4 2.03340 -0.00126 0.00000 -0.00157 -0.00157 2.03183 R5 2.61227 0.00009 0.00000 -0.00238 -0.00258 2.60969 R6 2.03421 -0.00041 0.00000 -0.00067 -0.00067 2.03354 R7 9.17050 -0.02100 0.00000 0.22546 0.22551 9.39601 R8 2.02536 -0.00056 0.00000 -0.00088 -0.00088 2.02448 R9 2.02904 -0.00049 0.00000 -0.00032 -0.00032 2.02873 R10 2.61227 0.00009 0.00000 -0.00238 -0.00258 2.60969 R11 2.02904 -0.00049 0.00000 -0.00032 -0.00032 2.02873 R12 2.02536 -0.00056 0.00000 -0.00088 -0.00088 2.02448 R13 2.60055 -0.00200 0.00000 0.00041 0.00023 2.60078 R14 2.03421 -0.00041 0.00000 -0.00067 -0.00067 2.03354 R15 2.03340 -0.00126 0.00000 -0.00157 -0.00157 2.03183 R16 2.02626 -0.00093 0.00000 -0.00127 -0.00127 2.02499 A1 1.09951 -0.00161 0.00000 0.00356 0.00325 1.10276 A2 2.13787 -0.00108 0.00000 -0.00646 -0.00655 2.13132 A3 2.10368 0.00154 0.00000 0.00370 0.00338 2.10706 A4 1.66740 0.00622 0.00000 -0.01919 -0.01903 1.64836 A5 1.79813 0.00033 0.00000 0.03936 0.03945 1.83758 A6 2.02474 0.00063 0.00000 0.00781 0.00784 2.03258 A7 2.21745 0.00106 0.00000 0.00030 0.00025 2.21770 A8 2.03806 -0.00066 0.00000 -0.00157 -0.00156 2.03650 A9 2.02767 -0.00040 0.00000 0.00129 0.00130 2.02897 A10 0.75527 0.00165 0.00000 -0.01047 -0.01089 0.74438 A11 2.10161 -0.00032 0.00000 0.00648 0.00648 2.10809 A12 2.10914 0.00057 0.00000 -0.00044 -0.00046 2.10868 A13 2.25440 -0.00206 0.00000 -0.04538 -0.04491 2.20950 A14 1.77275 0.00039 0.00000 0.02971 0.02976 1.80251 A15 2.06124 -0.00011 0.00000 -0.00170 -0.00204 2.05920 A16 0.75527 0.00165 0.00000 -0.01047 -0.01089 0.74438 A17 1.77275 0.00039 0.00000 0.02971 0.02976 1.80251 A18 2.25440 -0.00206 0.00000 -0.04538 -0.04491 2.20950 A19 2.10914 0.00057 0.00000 -0.00044 -0.00046 2.10868 A20 2.10161 -0.00032 0.00000 0.00648 0.00648 2.10809 A21 2.06124 -0.00011 0.00000 -0.00170 -0.00204 2.05920 A22 2.21745 0.00106 0.00000 0.00030 0.00025 2.21770 A23 2.02767 -0.00040 0.00000 0.00129 0.00130 2.02897 A24 2.03806 -0.00066 0.00000 -0.00157 -0.00156 2.03650 A25 1.09951 -0.00161 0.00000 0.00356 0.00325 1.10276 A26 1.79813 0.00033 0.00000 0.03936 0.03945 1.83758 A27 1.66740 0.00622 0.00000 -0.01919 -0.01903 1.64836 A28 2.10368 0.00154 0.00000 0.00370 0.00338 2.10706 A29 2.13787 -0.00108 0.00000 -0.00646 -0.00655 2.13132 A30 2.02474 0.00063 0.00000 0.00781 0.00784 2.03258 D1 1.61035 -0.00388 0.00000 0.05379 0.05361 1.66396 D2 -1.52819 -0.00328 0.00000 0.04532 0.04526 -1.48293 D3 2.98368 0.00401 0.00000 0.03472 0.03461 3.01829 D4 -0.15486 0.00461 0.00000 0.02625 0.02627 -0.12860 D5 0.04643 -0.00255 0.00000 0.00362 0.00353 0.04996 D6 -3.09211 -0.00195 0.00000 -0.00486 -0.00481 -3.09692 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.08450 -0.00159 0.00000 0.01375 0.01354 1.09804 D9 -0.98083 -0.00429 0.00000 0.00233 0.00225 -0.97858 D10 0.98083 0.00429 0.00000 -0.00233 -0.00225 0.97858 D11 -1.07627 0.00270 0.00000 0.01142 0.01129 -1.06498 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.08450 0.00159 0.00000 -0.01375 -0.01354 -1.09804 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.07627 -0.00270 0.00000 -0.01142 -0.01129 1.06498 D16 -1.32605 0.00042 0.00000 -0.04356 -0.04352 -1.36956 D17 2.92527 0.00294 0.00000 0.03003 0.03048 2.95576 D18 -0.05311 0.00192 0.00000 -0.00122 -0.00137 -0.05448 D19 1.81251 -0.00018 0.00000 -0.03514 -0.03521 1.77730 D20 -0.21935 0.00234 0.00000 0.03845 0.03879 -0.18056 D21 3.08545 0.00133 0.00000 0.00720 0.00694 3.09239 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.99321 -0.00031 0.00000 -0.02968 -0.02981 -1.02302 D24 1.48341 -0.00272 0.00000 -0.04811 -0.04785 1.43556 D25 -1.48341 0.00272 0.00000 0.04811 0.04785 -1.43556 D26 0.66498 0.00241 0.00000 0.01843 0.01803 0.68301 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.99321 0.00031 0.00000 0.02968 0.02981 1.02302 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.66498 -0.00241 0.00000 -0.01843 -0.01803 -0.68301 D31 1.32605 -0.00042 0.00000 0.04356 0.04352 1.36956 D32 -1.81251 0.00018 0.00000 0.03514 0.03521 -1.77730 D33 0.05311 -0.00192 0.00000 0.00122 0.00137 0.05448 D34 -3.08545 -0.00133 0.00000 -0.00720 -0.00694 -3.09239 D35 -2.92527 -0.00294 0.00000 -0.03003 -0.03048 -2.95576 D36 0.21935 -0.00234 0.00000 -0.03845 -0.03879 0.18056 D37 -1.61035 0.00388 0.00000 -0.05379 -0.05361 -1.66396 D38 -0.04643 0.00255 0.00000 -0.00362 -0.00353 -0.04996 D39 -2.98368 -0.00401 0.00000 -0.03472 -0.03461 -3.01829 D40 1.52819 0.00328 0.00000 -0.04532 -0.04526 1.48293 D41 3.09211 0.00195 0.00000 0.00486 0.00481 3.09692 D42 0.15486 -0.00461 0.00000 -0.02625 -0.02627 0.12860 Item Value Threshold Converged? Maximum Force 0.021005 0.000450 NO RMS Force 0.003079 0.000300 NO Maximum Displacement 0.140972 0.001800 NO RMS Displacement 0.054673 0.001200 NO Predicted change in Energy= 4.239393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.165108 -0.538637 2.243748 2 6 0 -7.342623 0.368842 2.871539 3 6 0 -7.439145 1.745892 2.832174 4 6 0 -5.764117 -1.888565 -0.118642 5 6 0 -5.860639 -0.511515 -0.158007 6 6 0 -5.038154 0.395965 0.469784 7 1 0 -7.953826 -1.589157 2.236588 8 1 0 -6.538622 -0.035268 3.461687 9 1 0 -6.664640 -0.107404 -0.748155 10 1 0 -4.239698 0.063541 1.108546 11 1 0 -5.249435 1.446485 0.476944 12 1 0 -8.963563 -0.206213 1.604986 13 1 0 -6.853230 2.355642 3.489908 14 1 0 -8.185861 2.227920 2.230023 15 1 0 -5.017401 -2.370593 0.483509 16 1 0 -6.350032 -2.498315 -0.776376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376272 0.000000 3 C 2.468268 1.380990 0.000000 4 C 3.628767 4.065557 4.972154 0.000000 5 C 3.328624 3.485606 4.065557 1.380990 0.000000 6 C 3.714603 3.328624 3.628767 2.468268 1.376272 7 H 1.071580 2.147206 3.426686 3.229796 3.358099 8 H 2.093374 1.076103 2.092788 4.105280 3.713308 9 H 3.374737 3.713308 4.105280 2.092788 1.076103 10 H 4.130393 3.581828 4.004705 2.764156 2.135952 11 H 3.945054 3.358099 3.229796 3.426686 2.147206 12 H 1.075199 2.135952 2.764156 4.004705 3.581828 13 H 3.413326 2.137582 1.071310 5.676363 4.744798 14 H 2.766669 2.139805 1.073556 5.322266 4.314376 15 H 4.045066 4.314376 5.322266 1.073556 2.139805 16 H 4.031871 4.744798 5.676363 1.071310 2.137582 6 7 8 9 10 6 C 0.000000 7 H 3.945054 0.000000 8 H 3.374737 2.432744 0.000000 9 H 2.093374 3.572993 4.212345 0.000000 10 H 1.075199 4.218843 3.291213 3.058905 0.000000 11 H 1.071580 4.430033 3.572993 2.432744 1.825109 12 H 4.130393 1.825109 3.058905 3.291213 4.757533 13 H 4.031871 4.282939 2.411685 4.905440 4.213688 14 H 4.045066 3.824129 3.058172 4.078896 4.638367 15 H 2.766669 3.508065 4.078896 3.058172 2.630684 16 H 3.413326 3.532234 4.905440 2.411685 3.817007 11 12 13 14 15 11 H 0.000000 12 H 4.218843 0.000000 13 H 3.532234 3.817007 0.000000 14 H 3.508065 2.630684 1.838349 0.000000 15 H 3.824129 4.638367 5.894573 5.851134 0.000000 16 H 4.282939 4.213688 6.481920 5.894573 1.838349 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563477 -0.467301 0.886982 2 6 0 -0.740992 0.440179 1.514773 3 6 0 -0.837514 1.817229 1.475408 4 6 0 0.837514 -1.817229 -1.475408 5 6 0 0.740992 -0.440179 -1.514773 6 6 0 1.563477 0.467301 -0.886982 7 1 0 -1.352196 -1.517821 0.879822 8 1 0 0.063009 0.036068 2.104921 9 1 0 -0.063009 -0.036068 -2.104921 10 1 0 2.361932 0.134877 -0.248220 11 1 0 1.352196 1.517821 -0.879822 12 1 0 -2.361932 -0.134877 0.248220 13 1 0 -0.251599 2.426978 2.133142 14 1 0 -1.584230 2.299256 0.873257 15 1 0 1.584230 -2.299256 -0.873257 16 1 0 0.251599 -2.426978 -2.133142 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0349403 1.7470032 1.4207887 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 203.0962713444 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.490683093 A.U. after 11 cycles Convg = 0.3924D-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 0.007452913 0.000675329 -0.014954529 2 6 -0.002639052 -0.004118950 0.005584305 3 6 0.005047965 -0.016483324 -0.010498897 4 6 -0.005047965 0.016483324 0.010498897 5 6 0.002639052 0.004118950 -0.005584305 6 6 -0.007452913 -0.000675329 0.014954529 7 1 -0.002677980 0.000057798 0.007570731 8 1 -0.001229849 0.000005180 0.001284714 9 1 0.001229849 -0.000005180 -0.001284714 10 1 0.001003195 0.000350711 -0.002521696 11 1 0.002677980 -0.000057798 -0.007570731 12 1 -0.001003195 -0.000350711 0.002521696 13 1 0.002745963 0.000883499 -0.003823545 14 1 -0.000187802 0.000891522 0.001467845 15 1 0.000187802 -0.000891522 -0.001467845 16 1 -0.002745963 -0.000883499 0.003823545 ------------------------------------------------------------------- Cartesian Forces: Max 0.016483324 RMS 0.005927446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019317219 RMS 0.002709616 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00673 0.00414 0.01186 0.01633 0.02072 Eigenvalues --- 0.02133 0.02206 0.02599 0.02829 0.03118 Eigenvalues --- 0.03277 0.04007 0.04178 0.04400 0.05959 Eigenvalues --- 0.06429 0.09023 0.09970 0.10192 0.11126 Eigenvalues --- 0.11585 0.11994 0.13690 0.14046 0.16000 Eigenvalues --- 0.16021 0.17033 0.20336 0.34365 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34480 0.34595 0.34692 0.42037 0.44712 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D1 D37 A27 1 0.76797 0.32967 0.17637 -0.17637 -0.17157 A4 D2 D40 D31 D16 1 -0.17157 0.14631 -0.14631 0.10789 -0.10789 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07147 0.00718 -0.02084 -0.00673 2 R2 -0.63799 0.32967 0.00000 0.00414 3 R3 0.00282 0.00218 0.00000 0.01186 4 R4 0.00220 0.00076 0.01133 0.01633 5 R5 -0.04891 -0.00646 0.00000 0.02072 6 R6 0.00088 -0.00520 0.00000 0.02133 7 R7 0.54630 0.76797 0.00183 0.02206 8 R8 -0.00040 0.00194 0.00138 0.02599 9 R9 -0.00010 -0.00296 0.00550 0.02829 10 R10 -0.04891 -0.00646 0.00206 0.03118 11 R11 -0.00010 -0.00296 0.00000 0.03277 12 R12 -0.00040 0.00194 -0.00071 0.04007 13 R13 0.07147 0.00718 0.00000 0.04178 14 R14 0.00088 -0.00520 0.00000 0.04400 15 R15 0.00220 0.00076 0.00120 0.05959 16 R16 0.00282 0.00218 0.00000 0.06429 17 A1 0.08793 0.02791 0.00000 0.09023 18 A2 0.02198 0.00474 0.00000 0.09970 19 A3 -0.02516 -0.01198 -0.00140 0.10192 20 A4 -0.14350 -0.17157 -0.00124 0.11126 21 A5 0.03093 0.09161 0.00000 0.11585 22 A6 -0.00254 -0.00360 -0.00398 0.11994 23 A7 -0.05960 -0.00474 0.00395 0.13690 24 A8 0.02553 -0.00389 0.00000 0.14046 25 A9 0.03401 0.00850 0.00000 0.16000 26 A10 -0.09108 -0.05449 0.00030 0.16021 27 A11 -0.04617 -0.00799 0.00000 0.17033 28 A12 0.02721 0.01315 0.00124 0.20336 29 A13 0.02688 -0.06857 -0.00108 0.34365 30 A14 0.00658 0.08281 0.00047 0.34436 31 A15 0.02327 -0.00201 0.00000 0.34437 32 A16 -0.09108 -0.05449 0.00000 0.34437 33 A17 0.00658 0.08281 -0.00057 0.34440 34 A18 0.02688 -0.06857 0.00000 0.34441 35 A19 0.02721 0.01315 0.00000 0.34441 36 A20 -0.04617 -0.00799 -0.00043 0.34480 37 A21 0.02327 -0.00201 0.00000 0.34595 38 A22 -0.05960 -0.00474 -0.00084 0.34692 39 A23 0.03401 0.00850 -0.00038 0.42037 40 A24 0.02553 -0.00389 -0.00155 0.44712 41 A25 0.08793 0.02791 0.00000 0.45217 42 A26 0.03093 0.09161 0.00000 0.47172 43 A27 -0.14350 -0.17157 0.000001000.00000 44 A28 -0.02516 -0.01198 0.000001000.00000 45 A29 0.02198 0.00474 0.000001000.00000 46 A30 -0.00254 -0.00360 0.000001000.00000 47 D1 0.11759 0.17637 0.000001000.00000 48 D2 0.10248 0.14631 0.000001000.00000 49 D3 -0.02433 -0.03739 0.000001000.00000 50 D4 -0.03943 -0.06745 0.000001000.00000 51 D5 0.01619 0.03933 0.000001000.00000 52 D6 0.00108 0.00927 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03720 0.05130 0.000001000.00000 55 D9 0.08348 0.09411 0.000001000.00000 56 D10 -0.08348 -0.09411 0.000001000.00000 57 D11 -0.04628 -0.04282 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03720 -0.05130 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04628 0.04282 0.000001000.00000 62 D16 0.08180 -0.10789 0.000001000.00000 63 D17 0.01713 -0.00223 0.000001000.00000 64 D18 -0.02361 -0.03057 0.000001000.00000 65 D19 0.09686 -0.07791 0.000001000.00000 66 D20 0.03220 0.02775 0.000001000.00000 67 D21 -0.00855 -0.00059 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.06924 -0.05231 0.000001000.00000 70 D24 0.15513 -0.02268 0.000001000.00000 71 D25 -0.15513 0.02268 0.000001000.00000 72 D26 -0.08590 -0.02963 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.06924 0.05231 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.08590 0.02963 0.000001000.00000 77 D31 -0.08180 0.10789 0.000001000.00000 78 D32 -0.09686 0.07791 0.000001000.00000 79 D33 0.02361 0.03057 0.000001000.00000 80 D34 0.00855 0.00059 0.000001000.00000 81 D35 -0.01713 0.00223 0.000001000.00000 82 D36 -0.03220 -0.02775 0.000001000.00000 83 D37 -0.11759 -0.17637 0.000001000.00000 84 D38 -0.01619 -0.03933 0.000001000.00000 85 D39 0.02433 0.03739 0.000001000.00000 86 D40 -0.10248 -0.14631 0.000001000.00000 87 D41 -0.00108 -0.00927 0.000001000.00000 88 D42 0.03943 0.06745 0.000001000.00000 RFO step: Lambda0=1.774182088D-02 Lambda=-6.97235757D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.05458714 RMS(Int)= 0.00120991 Iteration 2 RMS(Cart)= 0.00158120 RMS(Int)= 0.00017121 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00017121 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60078 -0.00133 0.00000 0.00076 0.00062 2.60139 R2 7.01958 -0.00065 0.00000 0.18110 0.18125 7.20083 R3 2.02499 -0.00064 0.00000 -0.00090 -0.00090 2.02409 R4 2.03183 -0.00086 0.00000 -0.00126 -0.00126 2.03057 R5 2.60969 0.00005 0.00000 -0.00303 -0.00321 2.60649 R6 2.03354 -0.00022 0.00000 -0.00060 -0.00060 2.03294 R7 9.39601 -0.01932 0.00000 0.20995 0.21001 9.60602 R8 2.02448 -0.00034 0.00000 -0.00048 -0.00048 2.02401 R9 2.02873 -0.00029 0.00000 -0.00024 -0.00024 2.02848 R10 2.60969 0.00005 0.00000 -0.00303 -0.00321 2.60649 R11 2.02873 -0.00029 0.00000 -0.00024 -0.00024 2.02848 R12 2.02448 -0.00034 0.00000 -0.00048 -0.00048 2.02401 R13 2.60078 -0.00133 0.00000 0.00076 0.00062 2.60139 R14 2.03354 -0.00022 0.00000 -0.00060 -0.00060 2.03294 R15 2.03183 -0.00086 0.00000 -0.00126 -0.00126 2.03057 R16 2.02499 -0.00064 0.00000 -0.00090 -0.00090 2.02409 A1 1.10276 -0.00152 0.00000 -0.00021 -0.00048 1.10228 A2 2.13132 -0.00088 0.00000 -0.00544 -0.00558 2.12575 A3 2.10706 0.00136 0.00000 0.00331 0.00305 2.11011 A4 1.64836 0.00528 0.00000 -0.02015 -0.01998 1.62838 A5 1.83758 0.00033 0.00000 0.04448 0.04454 1.88211 A6 2.03258 0.00029 0.00000 0.00637 0.00641 2.03899 A7 2.21770 0.00060 0.00000 -0.00077 -0.00080 2.21690 A8 2.03650 -0.00035 0.00000 -0.00104 -0.00103 2.03547 A9 2.02897 -0.00025 0.00000 0.00180 0.00182 2.03079 A10 0.74438 0.00149 0.00000 -0.01006 -0.01041 0.73397 A11 2.10809 -0.00045 0.00000 0.00452 0.00441 2.11250 A12 2.10868 0.00067 0.00000 0.00060 0.00063 2.10932 A13 2.20950 -0.00182 0.00000 -0.04958 -0.04906 2.16044 A14 1.80251 0.00049 0.00000 0.03625 0.03637 1.83889 A15 2.05920 -0.00014 0.00000 -0.00210 -0.00230 2.05690 A16 0.74438 0.00149 0.00000 -0.01006 -0.01041 0.73397 A17 1.80251 0.00049 0.00000 0.03625 0.03637 1.83889 A18 2.20950 -0.00182 0.00000 -0.04958 -0.04906 2.16044 A19 2.10868 0.00067 0.00000 0.00060 0.00063 2.10932 A20 2.10809 -0.00045 0.00000 0.00452 0.00441 2.11250 A21 2.05920 -0.00014 0.00000 -0.00210 -0.00230 2.05690 A22 2.21770 0.00060 0.00000 -0.00077 -0.00080 2.21690 A23 2.02897 -0.00025 0.00000 0.00180 0.00182 2.03079 A24 2.03650 -0.00035 0.00000 -0.00104 -0.00103 2.03547 A25 1.10276 -0.00152 0.00000 -0.00021 -0.00048 1.10228 A26 1.83758 0.00033 0.00000 0.04448 0.04454 1.88211 A27 1.64836 0.00528 0.00000 -0.02015 -0.01998 1.62838 A28 2.10706 0.00136 0.00000 0.00331 0.00305 2.11011 A29 2.13132 -0.00088 0.00000 -0.00544 -0.00558 2.12575 A30 2.03258 0.00029 0.00000 0.00637 0.00641 2.03899 D1 1.66396 -0.00341 0.00000 0.05277 0.05258 1.71653 D2 -1.48293 -0.00271 0.00000 0.05022 0.05013 -1.43280 D3 3.01829 0.00315 0.00000 0.02897 0.02888 3.04717 D4 -0.12860 0.00385 0.00000 0.02642 0.02643 -0.10217 D5 0.04996 -0.00230 0.00000 -0.00150 -0.00157 0.04839 D6 -3.09692 -0.00160 0.00000 -0.00405 -0.00402 -3.10095 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.09804 -0.00131 0.00000 0.01533 0.01517 1.11321 D9 -0.97858 -0.00357 0.00000 0.00503 0.00500 -0.97358 D10 0.97858 0.00357 0.00000 -0.00503 -0.00500 0.97358 D11 -1.06498 0.00226 0.00000 0.01030 0.01018 -1.05480 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.09804 0.00131 0.00000 -0.01533 -0.01517 -1.11321 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.06498 -0.00226 0.00000 -0.01030 -0.01018 1.05480 D16 -1.36956 0.00050 0.00000 -0.04580 -0.04580 -1.41536 D17 2.95576 0.00250 0.00000 0.03429 0.03467 2.99043 D18 -0.05448 0.00184 0.00000 0.00706 0.00692 -0.04756 D19 1.77730 -0.00019 0.00000 -0.04325 -0.04334 1.73396 D20 -0.18056 0.00180 0.00000 0.03684 0.03712 -0.14344 D21 3.09239 0.00115 0.00000 0.00961 0.00937 3.10176 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.02302 -0.00011 0.00000 -0.03609 -0.03623 -1.05925 D24 1.43556 -0.00198 0.00000 -0.05047 -0.05032 1.38524 D25 -1.43556 0.00198 0.00000 0.05047 0.05032 -1.38524 D26 0.68301 0.00187 0.00000 0.01439 0.01408 0.69710 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.02302 0.00011 0.00000 0.03609 0.03623 1.05925 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.68301 -0.00187 0.00000 -0.01439 -0.01408 -0.69710 D31 1.36956 -0.00050 0.00000 0.04580 0.04580 1.41536 D32 -1.77730 0.00019 0.00000 0.04325 0.04334 -1.73396 D33 0.05448 -0.00184 0.00000 -0.00706 -0.00692 0.04756 D34 -3.09239 -0.00115 0.00000 -0.00961 -0.00937 -3.10176 D35 -2.95576 -0.00250 0.00000 -0.03429 -0.03467 -2.99043 D36 0.18056 -0.00180 0.00000 -0.03684 -0.03712 0.14344 D37 -1.66396 0.00341 0.00000 -0.05277 -0.05258 -1.71653 D38 -0.04996 0.00230 0.00000 0.00150 0.00157 -0.04839 D39 -3.01829 -0.00315 0.00000 -0.02897 -0.02888 -3.04717 D40 1.48293 0.00271 0.00000 -0.05022 -0.05013 1.43280 D41 3.09692 0.00160 0.00000 0.00405 0.00402 3.10095 D42 0.12860 -0.00385 0.00000 -0.02642 -0.02643 0.10217 Item Value Threshold Converged? Maximum Force 0.019317 0.000450 NO RMS Force 0.002710 0.000300 NO Maximum Displacement 0.146442 0.001800 NO RMS Displacement 0.055398 0.001200 NO Predicted change in Energy= 3.833117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.215412 -0.512901 2.268213 2 6 0 -7.380295 0.390885 2.885280 3 6 0 -7.489643 1.765775 2.872157 4 6 0 -5.713619 -1.908448 -0.158625 5 6 0 -5.822967 -0.533558 -0.171748 6 6 0 -4.987850 0.370229 0.445319 7 1 0 -8.004492 -1.563010 2.261780 8 1 0 -6.556635 -0.017389 3.444035 9 1 0 -6.646627 -0.125283 -0.730503 10 1 0 -4.165657 0.037053 1.051631 11 1 0 -5.198769 1.420337 0.451752 12 1 0 -9.037605 -0.179726 1.661901 13 1 0 -6.868277 2.375157 3.496434 14 1 0 -8.262822 2.251182 2.307516 15 1 0 -4.940439 -2.393854 0.406016 16 1 0 -6.334985 -2.517830 -0.782902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376598 0.000000 3 C 2.466547 1.379293 0.000000 4 C 3.754472 4.162944 5.083287 0.000000 5 C 3.417255 3.553209 4.162944 1.379293 0.000000 6 C 3.810514 3.417255 3.754472 2.466547 1.376598 7 H 1.071101 2.143848 3.423221 3.350491 3.426498 8 H 2.092756 1.075784 2.092182 4.155230 3.725398 9 H 3.406411 3.725398 4.155230 2.092182 1.075784 10 H 4.264157 3.717710 4.165534 2.765118 2.137505 11 H 4.017098 3.426498 3.350491 3.423221 2.143848 12 H 1.074533 2.137505 2.765118 4.165534 3.717710 13 H 3.415286 2.138459 1.071058 5.748213 4.796755 14 H 2.764769 2.138543 1.073426 5.466517 4.455831 15 H 4.210844 4.455831 5.466517 1.073426 2.138543 16 H 4.106708 4.796755 5.748213 1.071058 2.138459 6 7 8 9 10 6 C 0.000000 7 H 4.017098 0.000000 8 H 3.406411 2.425482 0.000000 9 H 2.092756 3.586728 4.176902 0.000000 10 H 1.074533 4.331434 3.382800 3.059014 0.000000 11 H 1.071101 4.477571 3.586728 2.425482 1.827745 12 H 4.264157 1.827745 3.059014 3.382800 4.914804 13 H 4.106708 4.280714 2.413326 4.916129 4.329890 14 H 4.210844 3.823203 3.057640 4.182014 4.823523 15 H 2.764769 3.677307 4.182014 3.057640 2.631809 16 H 3.415286 3.601253 4.916129 2.413326 3.820853 11 12 13 14 15 11 H 0.000000 12 H 4.331434 0.000000 13 H 3.601253 3.820853 0.000000 14 H 3.677307 2.631809 1.836750 0.000000 15 H 3.823203 4.823523 6.000893 6.019160 0.000000 16 H 4.280714 4.329890 6.522150 6.000893 1.836750 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613781 -0.441565 0.911447 2 6 0 -0.778664 0.462222 1.528514 3 6 0 -0.888012 1.837111 1.515391 4 6 0 0.888012 -1.837111 -1.515391 5 6 0 0.778664 -0.462222 -1.528514 6 6 0 1.613781 0.441565 -0.911447 7 1 0 -1.402861 -1.491674 0.905014 8 1 0 0.044996 0.053947 2.087269 9 1 0 -0.044996 -0.053947 -2.087269 10 1 0 2.435974 0.108389 -0.305135 11 1 0 1.402861 1.491674 -0.905014 12 1 0 -2.435974 -0.108389 0.305135 13 1 0 -0.266646 2.446493 2.139668 14 1 0 -1.661191 2.322518 0.950750 15 1 0 1.661191 -2.322518 -0.950750 16 1 0 0.266646 -2.446493 -2.139668 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0323895 1.6577379 1.3583503 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 201.3480681666 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.486912000 A.U. after 11 cycles Convg = 0.4098D-08 -V/T = 2.0025 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 0.006685140 0.000964028 -0.012859552 2 6 -0.001912200 -0.003589348 0.005370659 3 6 0.005097930 -0.014263783 -0.010443569 4 6 -0.005097930 0.014263783 0.010443569 5 6 0.001912200 0.003589348 -0.005370659 6 6 -0.006685140 -0.000964028 0.012859552 7 1 -0.002250844 -0.000052537 0.006126554 8 1 -0.000796591 -0.000002273 0.001058378 9 1 0.000796591 0.000002273 -0.001058378 10 1 0.000901621 0.000381996 -0.002010668 11 1 0.002250844 0.000052537 -0.006126554 12 1 -0.000901621 -0.000381996 0.002010668 13 1 0.002010245 0.000547783 -0.002904891 14 1 -0.000213662 0.000842693 0.001297380 15 1 0.000213662 -0.000842693 -0.001297380 16 1 -0.002010245 -0.000547783 0.002904891 ------------------------------------------------------------------- Cartesian Forces: Max 0.014263783 RMS 0.005241913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017456424 RMS 0.002360574 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00643 0.00406 0.01193 0.01539 0.02129 Eigenvalues --- 0.02134 0.02233 0.02631 0.02810 0.03125 Eigenvalues --- 0.03326 0.03983 0.04163 0.04319 0.05812 Eigenvalues --- 0.06383 0.09102 0.09871 0.10062 0.11175 Eigenvalues --- 0.11675 0.12188 0.13582 0.14037 0.15999 Eigenvalues --- 0.16020 0.17016 0.20229 0.34365 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34481 0.34595 0.34692 0.42075 0.44792 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D1 D37 A4 1 0.73930 0.35311 0.17857 -0.17857 -0.16752 A27 D2 D40 D31 D16 1 -0.16752 0.15347 -0.15347 0.11679 -0.11679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07080 0.00653 -0.01810 -0.00643 2 R2 -0.64061 0.35311 0.00000 0.00406 3 R3 0.00284 0.00222 0.00000 0.01193 4 R4 0.00222 0.00074 0.00987 0.01539 5 R5 -0.04926 -0.00709 0.00000 0.02129 6 R6 0.00089 -0.00499 0.00000 0.02134 7 R7 0.53954 0.73930 0.00126 0.02233 8 R8 -0.00040 0.00211 0.00093 0.02631 9 R9 -0.00010 -0.00290 0.00462 0.02810 10 R10 -0.04926 -0.00709 0.00112 0.03125 11 R11 -0.00010 -0.00290 0.00000 0.03326 12 R12 -0.00040 0.00211 -0.00012 0.03983 13 R13 0.07080 0.00653 0.00000 0.04163 14 R14 0.00089 -0.00499 0.00000 0.04319 15 R15 0.00222 0.00074 0.00154 0.05812 16 R16 0.00284 0.00222 0.00000 0.06383 17 A1 0.08925 0.01860 0.00000 0.09102 18 A2 0.02324 0.00562 0.00000 0.09871 19 A3 -0.02810 -0.01045 -0.00199 0.10062 20 A4 -0.14277 -0.16752 -0.00092 0.11175 21 A5 0.03100 0.10365 0.00000 0.11675 22 A6 0.00011 -0.00362 -0.00382 0.12188 23 A7 -0.06290 -0.00480 0.00399 0.13582 24 A8 0.02706 -0.00366 0.00000 0.14037 25 A9 0.03575 0.00831 0.00000 0.15999 26 A10 -0.09337 -0.05685 0.00009 0.16020 27 A11 -0.04912 -0.01217 0.00000 0.17016 28 A12 0.02880 0.01587 0.00066 0.20229 29 A13 0.03184 -0.07727 -0.00069 0.34365 30 A14 0.00317 0.09547 0.00033 0.34436 31 A15 0.02357 -0.00148 0.00000 0.34437 32 A16 -0.09337 -0.05685 0.00000 0.34437 33 A17 0.00317 0.09547 -0.00036 0.34440 34 A18 0.03184 -0.07727 0.00000 0.34441 35 A19 0.02880 0.01587 0.00000 0.34441 36 A20 -0.04912 -0.01217 -0.00027 0.34481 37 A21 0.02357 -0.00148 0.00000 0.34595 38 A22 -0.06290 -0.00480 -0.00045 0.34692 39 A23 0.03575 0.00831 0.00007 0.42075 40 A24 0.02706 -0.00366 -0.00099 0.44792 41 A25 0.08925 0.01860 0.00000 0.45217 42 A26 0.03100 0.10365 0.00000 0.47172 43 A27 -0.14277 -0.16752 0.000001000.00000 44 A28 -0.02810 -0.01045 0.000001000.00000 45 A29 0.02324 0.00562 0.000001000.00000 46 A30 0.00011 -0.00362 0.000001000.00000 47 D1 0.11636 0.17857 0.000001000.00000 48 D2 0.10206 0.15347 0.000001000.00000 49 D3 -0.02477 -0.03808 0.000001000.00000 50 D4 -0.03907 -0.06318 0.000001000.00000 51 D5 0.01573 0.03412 0.000001000.00000 52 D6 0.00143 0.00902 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03445 0.05178 0.000001000.00000 55 D9 0.08410 0.09734 0.000001000.00000 56 D10 -0.08410 -0.09734 0.000001000.00000 57 D11 -0.04965 -0.04557 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03445 -0.05178 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04965 0.04557 0.000001000.00000 62 D16 0.08637 -0.11679 0.000001000.00000 63 D17 0.01641 0.00468 0.000001000.00000 64 D18 -0.02261 -0.02090 0.000001000.00000 65 D19 0.10066 -0.09170 0.000001000.00000 66 D20 0.03071 0.02977 0.000001000.00000 67 D21 -0.00832 0.00419 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.06906 -0.06498 0.000001000.00000 70 D24 0.15296 -0.03152 0.000001000.00000 71 D25 -0.15296 0.03152 0.000001000.00000 72 D26 -0.08390 -0.03346 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.06906 0.06498 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.08390 0.03346 0.000001000.00000 77 D31 -0.08637 0.11679 0.000001000.00000 78 D32 -0.10066 0.09170 0.000001000.00000 79 D33 0.02261 0.02090 0.000001000.00000 80 D34 0.00832 -0.00419 0.000001000.00000 81 D35 -0.01641 -0.00468 0.000001000.00000 82 D36 -0.03071 -0.02977 0.000001000.00000 83 D37 -0.11636 -0.17857 0.000001000.00000 84 D38 -0.01573 -0.03412 0.000001000.00000 85 D39 0.02477 0.03808 0.000001000.00000 86 D40 -0.10206 -0.15347 0.000001000.00000 87 D41 -0.00143 -0.00902 0.000001000.00000 88 D42 0.03907 0.06318 0.000001000.00000 RFO step: Lambda0=1.517196832D-02 Lambda=-5.68660307D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.05648930 RMS(Int)= 0.00088239 Iteration 2 RMS(Cart)= 0.00084740 RMS(Int)= 0.00016240 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00016240 ClnCor: largest displacement from symmetrization is 9.63D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60139 -0.00087 0.00000 0.00081 0.00073 2.60212 R2 7.20083 -0.00141 0.00000 0.18931 0.18938 7.39020 R3 2.02409 -0.00043 0.00000 -0.00060 -0.00060 2.02348 R4 2.03057 -0.00056 0.00000 -0.00095 -0.00095 2.02962 R5 2.60649 0.00018 0.00000 -0.00331 -0.00346 2.60302 R6 2.03294 -0.00006 0.00000 -0.00049 -0.00049 2.03244 R7 9.60602 -0.01746 0.00000 0.19568 0.19576 9.80178 R8 2.02401 -0.00022 0.00000 -0.00021 -0.00021 2.02379 R9 2.02848 -0.00015 0.00000 -0.00018 -0.00018 2.02830 R10 2.60649 0.00018 0.00000 -0.00331 -0.00346 2.60302 R11 2.02848 -0.00015 0.00000 -0.00018 -0.00018 2.02830 R12 2.02401 -0.00022 0.00000 -0.00021 -0.00021 2.02379 R13 2.60139 -0.00087 0.00000 0.00081 0.00073 2.60212 R14 2.03294 -0.00006 0.00000 -0.00049 -0.00049 2.03244 R15 2.03057 -0.00056 0.00000 -0.00095 -0.00095 2.02962 R16 2.02409 -0.00043 0.00000 -0.00060 -0.00060 2.02348 A1 1.10228 -0.00144 0.00000 -0.00481 -0.00501 1.09727 A2 2.12575 -0.00067 0.00000 -0.00436 -0.00456 2.12119 A3 2.11011 0.00118 0.00000 0.00280 0.00264 2.11276 A4 1.62838 0.00446 0.00000 -0.02103 -0.02085 1.60753 A5 1.88211 0.00030 0.00000 0.04954 0.04953 1.93164 A6 2.03899 0.00002 0.00000 0.00488 0.00491 2.04390 A7 2.21690 0.00028 0.00000 -0.00163 -0.00168 2.21522 A8 2.03547 -0.00011 0.00000 -0.00045 -0.00043 2.03504 A9 2.03079 -0.00016 0.00000 0.00209 0.00212 2.03291 A10 0.73397 0.00126 0.00000 -0.01116 -0.01144 0.72253 A11 2.11250 -0.00048 0.00000 0.00295 0.00265 2.11515 A12 2.10932 0.00065 0.00000 0.00103 0.00116 2.11048 A13 2.16044 -0.00151 0.00000 -0.05256 -0.05195 2.10849 A14 1.83889 0.00051 0.00000 0.04287 0.04303 1.88192 A15 2.05690 -0.00014 0.00000 -0.00197 -0.00201 2.05489 A16 0.73397 0.00126 0.00000 -0.01116 -0.01144 0.72253 A17 1.83889 0.00051 0.00000 0.04287 0.04303 1.88192 A18 2.16044 -0.00151 0.00000 -0.05256 -0.05195 2.10849 A19 2.10932 0.00065 0.00000 0.00103 0.00116 2.11048 A20 2.11250 -0.00048 0.00000 0.00295 0.00265 2.11515 A21 2.05690 -0.00014 0.00000 -0.00197 -0.00201 2.05489 A22 2.21690 0.00028 0.00000 -0.00163 -0.00168 2.21522 A23 2.03079 -0.00016 0.00000 0.00209 0.00212 2.03291 A24 2.03547 -0.00011 0.00000 -0.00045 -0.00043 2.03504 A25 1.10228 -0.00144 0.00000 -0.00481 -0.00501 1.09727 A26 1.88211 0.00030 0.00000 0.04954 0.04953 1.93164 A27 1.62838 0.00446 0.00000 -0.02103 -0.02085 1.60753 A28 2.11011 0.00118 0.00000 0.00280 0.00264 2.11276 A29 2.12575 -0.00067 0.00000 -0.00436 -0.00456 2.12119 A30 2.03899 0.00002 0.00000 0.00488 0.00491 2.04390 D1 1.71653 -0.00291 0.00000 0.05451 0.05430 1.77084 D2 -1.43280 -0.00223 0.00000 0.05617 0.05604 -1.37676 D3 3.04717 0.00248 0.00000 0.02527 0.02520 3.07237 D4 -0.10217 0.00317 0.00000 0.02693 0.02693 -0.07523 D5 0.04839 -0.00196 0.00000 -0.00346 -0.00353 0.04486 D6 -3.10095 -0.00127 0.00000 -0.00180 -0.00179 -3.10274 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.11321 -0.00104 0.00000 0.01747 0.01739 1.13060 D9 -0.97358 -0.00293 0.00000 0.00834 0.00838 -0.96520 D10 0.97358 0.00293 0.00000 -0.00834 -0.00838 0.96520 D11 -1.05480 0.00189 0.00000 0.00913 0.00901 -1.04579 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.11321 0.00104 0.00000 -0.01747 -0.01739 -1.13060 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.05480 -0.00189 0.00000 -0.00913 -0.00901 1.04579 D16 -1.41536 0.00052 0.00000 -0.05011 -0.05016 -1.46552 D17 2.99043 0.00199 0.00000 0.03573 0.03602 3.02645 D18 -0.04756 0.00163 0.00000 0.01266 0.01252 -0.03504 D19 1.73396 -0.00017 0.00000 -0.05176 -0.05188 1.68208 D20 -0.14344 0.00130 0.00000 0.03408 0.03430 -0.10914 D21 3.10176 0.00095 0.00000 0.01101 0.01079 3.11255 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05925 0.00003 0.00000 -0.04290 -0.04311 -1.10236 D24 1.38524 -0.00136 0.00000 -0.05202 -0.05204 1.33320 D25 -1.38524 0.00136 0.00000 0.05202 0.05204 -1.33320 D26 0.69710 0.00139 0.00000 0.00912 0.00893 0.70603 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05925 -0.00003 0.00000 0.04290 0.04311 1.10236 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.69710 -0.00139 0.00000 -0.00912 -0.00893 -0.70603 D31 1.41536 -0.00052 0.00000 0.05011 0.05016 1.46552 D32 -1.73396 0.00017 0.00000 0.05176 0.05188 -1.68208 D33 0.04756 -0.00163 0.00000 -0.01266 -0.01252 0.03504 D34 -3.10176 -0.00095 0.00000 -0.01101 -0.01079 -3.11255 D35 -2.99043 -0.00199 0.00000 -0.03573 -0.03602 -3.02645 D36 0.14344 -0.00130 0.00000 -0.03408 -0.03430 0.10914 D37 -1.71653 0.00291 0.00000 -0.05451 -0.05430 -1.77084 D38 -0.04839 0.00196 0.00000 0.00346 0.00353 -0.04486 D39 -3.04717 -0.00248 0.00000 -0.02527 -0.02520 -3.07237 D40 1.43280 0.00223 0.00000 -0.05617 -0.05604 1.37676 D41 3.10095 0.00127 0.00000 0.00180 0.00179 3.10274 D42 0.10217 -0.00317 0.00000 -0.02693 -0.02693 0.07523 Item Value Threshold Converged? Maximum Force 0.017456 0.000450 NO RMS Force 0.002361 0.000300 NO Maximum Displacement 0.153439 0.001800 NO RMS Displacement 0.056371 0.001200 NO Predicted change in Energy= 3.508032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.268148 -0.487745 2.290990 2 6 0 -7.417848 0.411686 2.894392 3 6 0 -7.538792 1.783759 2.907985 4 6 0 -5.664470 -1.926431 -0.194453 5 6 0 -5.785414 -0.554359 -0.180860 6 6 0 -4.935114 0.345072 0.422542 7 1 0 -8.057545 -1.537564 2.281044 8 1 0 -6.571725 -0.000281 3.415074 9 1 0 -6.631537 -0.142392 -0.701542 10 1 0 -4.087726 0.010520 0.991354 11 1 0 -5.145717 1.394891 0.432488 12 1 0 -9.115536 -0.153193 1.722178 13 1 0 -6.881091 2.392713 3.494099 14 1 0 -8.341376 2.271870 2.388713 15 1 0 -4.861886 -2.414543 0.324819 16 1 0 -6.322171 -2.535386 -0.780567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376982 0.000000 3 C 2.464219 1.377460 0.000000 4 C 3.876388 4.252305 5.186880 0.000000 5 C 3.504061 3.613206 4.252305 1.377460 0.000000 6 C 3.910728 3.504061 3.876388 2.464219 1.376982 7 H 1.070781 2.141257 3.419553 3.464984 3.491453 8 H 2.092615 1.075523 2.091687 4.190687 3.722368 9 H 3.428266 3.722368 4.190687 2.091687 1.075523 10 H 4.406047 3.856450 4.327552 2.764786 2.138999 11 H 4.092422 3.491453 3.464984 3.419553 2.141257 12 H 1.074029 2.138999 2.764786 4.327552 3.856450 13 H 3.415909 2.138276 1.070946 5.808666 4.836431 14 H 2.762316 2.137499 1.073331 5.609306 4.596000 15 H 4.379612 4.596000 5.609306 1.073331 2.137499 16 H 4.173023 4.836431 5.808666 1.070946 2.138276 6 7 8 9 10 6 C 0.000000 7 H 4.092422 0.000000 8 H 3.428266 2.420108 0.000000 9 H 2.092615 3.588289 4.119502 0.000000 10 H 1.074029 4.451890 3.470560 3.059453 0.000000 11 H 1.070781 4.527161 3.588289 2.420108 1.829798 12 H 4.406047 1.829798 3.059453 3.470560 5.083285 13 H 4.173023 4.278156 2.414202 4.908405 4.443137 14 H 4.379612 3.821510 3.057409 4.278070 5.015960 15 H 2.762316 3.848135 4.278070 3.057409 2.631448 16 H 3.415909 3.657955 4.908405 2.414202 3.822837 11 12 13 14 15 11 H 0.000000 12 H 4.451890 0.000000 13 H 3.657955 3.822837 0.000000 14 H 3.848135 2.631448 1.835460 0.000000 15 H 3.821510 5.015960 6.101740 6.191040 0.000000 16 H 4.278156 4.443137 6.547620 6.101740 1.835460 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666517 -0.416409 0.934224 2 6 0 -0.816217 0.483022 1.537626 3 6 0 -0.937161 1.855095 1.551219 4 6 0 0.937161 -1.855095 -1.551219 5 6 0 0.816217 -0.483022 -1.537626 6 6 0 1.666517 0.416409 -0.934224 7 1 0 -1.455914 -1.466227 0.924278 8 1 0 0.029906 0.071056 2.058308 9 1 0 -0.029906 -0.071056 -2.058308 10 1 0 2.513905 0.081856 -0.365412 11 1 0 1.455914 1.466227 -0.924278 12 1 0 -2.513905 -0.081856 0.365412 13 1 0 -0.279460 2.464049 2.137333 14 1 0 -1.739745 2.343206 1.031947 15 1 0 1.739745 -2.343206 -1.031947 16 1 0 0.279460 -2.464049 -2.137333 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0307660 1.5792743 1.3018361 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 199.7730361908 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) 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) = -231.483458635 A.U. after 11 cycles Convg = 0.4410D-08 -V/T = 2.0024 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 0.005961953 0.001129454 -0.010871412 2 6 -0.001202964 -0.003241428 0.004745082 3 6 0.004932747 -0.012013733 -0.009870353 4 6 -0.004932747 0.012013733 0.009870353 5 6 0.001202964 0.003241428 -0.004745082 6 6 -0.005961953 -0.001129454 0.010871412 7 1 -0.001884932 -0.000133614 0.004907172 8 1 -0.000445915 0.000000549 0.000840328 9 1 0.000445915 -0.000000549 -0.000840328 10 1 0.000755340 0.000379778 -0.001570481 11 1 0.001884932 0.000133614 -0.004907172 12 1 -0.000755340 -0.000379778 0.001570481 13 1 0.001342544 0.000315078 -0.002096932 14 1 -0.000180488 0.000757219 0.001088742 15 1 0.000180488 -0.000757219 -0.001088742 16 1 -0.001342544 -0.000315078 0.002096932 ------------------------------------------------------------------- Cartesian Forces: Max 0.012013733 RMS 0.004543269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015486957 RMS 0.002034048 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00600 0.00398 0.01192 0.01444 0.02133 Eigenvalues --- 0.02169 0.02254 0.02656 0.02801 0.03118 Eigenvalues --- 0.03341 0.03943 0.04097 0.04255 0.05639 Eigenvalues --- 0.06335 0.09208 0.09801 0.09886 0.11293 Eigenvalues --- 0.11804 0.12432 0.13468 0.14044 0.16000 Eigenvalues --- 0.16020 0.16998 0.20143 0.34365 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34481 0.34595 0.34693 0.42079 0.44861 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D1 D37 A4 1 0.70536 0.36875 0.18353 -0.18353 -0.16223 A27 D2 D40 D31 D16 1 -0.16223 0.16189 -0.16189 0.12857 -0.12857 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07020 0.00581 -0.01552 -0.00600 2 R2 -0.64266 0.36875 0.00000 0.00398 3 R3 0.00283 0.00226 0.00000 0.01192 4 R4 0.00223 0.00075 0.00837 0.01444 5 R5 -0.04960 -0.00702 0.00000 0.02133 6 R6 0.00088 -0.00467 0.00000 0.02169 7 R7 0.53396 0.70536 0.00086 0.02254 8 R8 -0.00042 0.00217 0.00067 0.02656 9 R9 -0.00012 -0.00279 0.00380 0.02801 10 R10 -0.04960 -0.00702 0.00051 0.03118 11 R11 -0.00012 -0.00279 0.00000 0.03341 12 R12 -0.00042 0.00217 0.00050 0.03943 13 R13 0.07020 0.00581 0.00000 0.04097 14 R14 0.00088 -0.00467 0.00000 0.04255 15 R15 0.00223 0.00075 0.00190 0.05639 16 R16 0.00283 0.00226 0.00000 0.06335 17 A1 0.09037 0.00793 0.00000 0.09208 18 A2 0.02460 0.00652 0.00000 0.09801 19 A3 -0.03135 -0.00910 -0.00235 0.09886 20 A4 -0.14123 -0.16223 -0.00049 0.11293 21 A5 0.03090 0.11544 0.00000 0.11804 22 A6 0.00293 -0.00385 -0.00344 0.12432 23 A7 -0.06558 -0.00461 0.00385 0.13468 24 A8 0.02857 -0.00340 0.00000 0.14044 25 A9 0.03694 0.00791 0.00000 0.16000 26 A10 -0.09586 -0.06065 -0.00007 0.16020 27 A11 -0.05168 -0.01560 0.00000 0.16998 28 A12 0.03070 0.01773 0.00025 0.20143 29 A13 0.03685 -0.08402 -0.00044 0.34365 30 A14 -0.00098 0.10816 0.00021 0.34436 31 A15 0.02340 -0.00067 0.00000 0.34437 32 A16 -0.09586 -0.06065 0.00000 0.34437 33 A17 -0.00098 0.10816 -0.00021 0.34440 34 A18 0.03685 -0.08402 0.00000 0.34441 35 A19 0.03070 0.01773 0.00000 0.34441 36 A20 -0.05168 -0.01560 -0.00016 0.34481 37 A21 0.02340 -0.00067 0.00000 0.34595 38 A22 -0.06558 -0.00461 -0.00017 0.34693 39 A23 0.03694 0.00791 0.00059 0.42079 40 A24 0.02857 -0.00340 -0.00059 0.44861 41 A25 0.09037 0.00793 0.00000 0.45217 42 A26 0.03090 0.11544 0.00000 0.47172 43 A27 -0.14123 -0.16223 0.000001000.00000 44 A28 -0.03135 -0.00910 0.000001000.00000 45 A29 0.02460 0.00652 0.000001000.00000 46 A30 0.00293 -0.00385 0.000001000.00000 47 D1 0.11464 0.18353 0.000001000.00000 48 D2 0.10127 0.16189 0.000001000.00000 49 D3 -0.02530 -0.03660 0.000001000.00000 50 D4 -0.03868 -0.05823 0.000001000.00000 51 D5 0.01512 0.03209 0.000001000.00000 52 D6 0.00175 0.01045 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03178 0.05383 0.000001000.00000 55 D9 0.08508 0.10213 0.000001000.00000 56 D10 -0.08508 -0.10213 0.000001000.00000 57 D11 -0.05330 -0.04830 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03178 -0.05383 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05330 0.04830 0.000001000.00000 62 D16 0.09113 -0.12857 0.000001000.00000 63 D17 0.01583 0.00835 0.000001000.00000 64 D18 -0.02164 -0.01348 0.000001000.00000 65 D19 0.10452 -0.10692 0.000001000.00000 66 D20 0.02922 0.03000 0.000001000.00000 67 D21 -0.00826 0.00817 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.06844 -0.07988 0.000001000.00000 70 D24 0.15026 -0.04121 0.000001000.00000 71 D25 -0.15026 0.04121 0.000001000.00000 72 D26 -0.08182 -0.03867 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.06844 0.07988 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.08182 0.03867 0.000001000.00000 77 D31 -0.09113 0.12857 0.000001000.00000 78 D32 -0.10452 0.10692 0.000001000.00000 79 D33 0.02164 0.01348 0.000001000.00000 80 D34 0.00826 -0.00817 0.000001000.00000 81 D35 -0.01583 -0.00835 0.000001000.00000 82 D36 -0.02922 -0.03000 0.000001000.00000 83 D37 -0.11464 -0.18353 0.000001000.00000 84 D38 -0.01512 -0.03209 0.000001000.00000 85 D39 0.02530 0.03660 0.000001000.00000 86 D40 -0.10127 -0.16189 0.000001000.00000 87 D41 -0.00175 -0.01045 0.000001000.00000 88 D42 0.03868 0.05823 0.000001000.00000 RFO step: Lambda0=1.280243405D-02 Lambda=-4.51419395D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.05795085 RMS(Int)= 0.00103951 Iteration 2 RMS(Cart)= 0.00102330 RMS(Int)= 0.00019671 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00019671 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60212 -0.00054 0.00000 0.00073 0.00072 2.60284 R2 7.39020 -0.00208 0.00000 0.19403 0.19400 7.58420 R3 2.02348 -0.00029 0.00000 -0.00035 -0.00035 2.02314 R4 2.02962 -0.00035 0.00000 -0.00070 -0.00070 2.02892 R5 2.60302 0.00041 0.00000 -0.00323 -0.00338 2.59965 R6 2.03244 0.00006 0.00000 -0.00038 -0.00038 2.03207 R7 9.80178 -0.01549 0.00000 0.18232 0.18242 9.98420 R8 2.02379 -0.00014 0.00000 -0.00004 -0.00004 2.02375 R9 2.02830 -0.00005 0.00000 -0.00014 -0.00014 2.02816 R10 2.60302 0.00041 0.00000 -0.00323 -0.00338 2.59965 R11 2.02830 -0.00005 0.00000 -0.00014 -0.00014 2.02816 R12 2.02379 -0.00014 0.00000 -0.00004 -0.00004 2.02375 R13 2.60212 -0.00054 0.00000 0.00073 0.00072 2.60284 R14 2.03244 0.00006 0.00000 -0.00038 -0.00038 2.03207 R15 2.02962 -0.00035 0.00000 -0.00070 -0.00070 2.02892 R16 2.02348 -0.00029 0.00000 -0.00035 -0.00035 2.02314 A1 1.09727 -0.00137 0.00000 -0.01023 -0.01028 1.08699 A2 2.12119 -0.00049 0.00000 -0.00324 -0.00353 2.11765 A3 2.11276 0.00100 0.00000 0.00217 0.00216 2.11492 A4 1.60753 0.00372 0.00000 -0.02197 -0.02176 1.58576 A5 1.93164 0.00026 0.00000 0.05491 0.05479 1.98644 A6 2.04390 -0.00018 0.00000 0.00351 0.00353 2.04743 A7 2.21522 0.00007 0.00000 -0.00215 -0.00224 2.21298 A8 2.03504 0.00005 0.00000 -0.00001 0.00003 2.03507 A9 2.03291 -0.00012 0.00000 0.00218 0.00222 2.03513 A10 0.72253 0.00100 0.00000 -0.01372 -0.01390 0.70863 A11 2.11515 -0.00043 0.00000 0.00183 0.00128 2.11643 A12 2.11048 0.00058 0.00000 0.00099 0.00131 2.11179 A13 2.10849 -0.00116 0.00000 -0.05452 -0.05378 2.05471 A14 1.88192 0.00049 0.00000 0.04993 0.05008 1.93200 A15 2.05489 -0.00015 0.00000 -0.00156 -0.00146 2.05343 A16 0.72253 0.00100 0.00000 -0.01372 -0.01390 0.70863 A17 1.88192 0.00049 0.00000 0.04993 0.05008 1.93200 A18 2.10849 -0.00116 0.00000 -0.05452 -0.05378 2.05471 A19 2.11048 0.00058 0.00000 0.00099 0.00131 2.11179 A20 2.11515 -0.00043 0.00000 0.00183 0.00128 2.11643 A21 2.05489 -0.00015 0.00000 -0.00156 -0.00146 2.05343 A22 2.21522 0.00007 0.00000 -0.00215 -0.00224 2.21298 A23 2.03291 -0.00012 0.00000 0.00218 0.00222 2.03513 A24 2.03504 0.00005 0.00000 -0.00001 0.00003 2.03507 A25 1.09727 -0.00137 0.00000 -0.01023 -0.01028 1.08699 A26 1.93164 0.00026 0.00000 0.05491 0.05479 1.98644 A27 1.60753 0.00372 0.00000 -0.02197 -0.02176 1.58576 A28 2.11276 0.00100 0.00000 0.00217 0.00216 2.11492 A29 2.12119 -0.00049 0.00000 -0.00324 -0.00353 2.11765 A30 2.04390 -0.00018 0.00000 0.00351 0.00353 2.04743 D1 1.77084 -0.00242 0.00000 0.05907 0.05884 1.82968 D2 -1.37676 -0.00182 0.00000 0.06355 0.06336 -1.31340 D3 3.07237 0.00194 0.00000 0.02335 0.02331 3.09568 D4 -0.07523 0.00255 0.00000 0.02783 0.02783 -0.04740 D5 0.04486 -0.00159 0.00000 -0.00279 -0.00287 0.04200 D6 -3.10274 -0.00099 0.00000 0.00169 0.00166 -3.10108 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.13060 -0.00080 0.00000 0.02067 0.02071 1.15131 D9 -0.96520 -0.00237 0.00000 0.01253 0.01267 -0.95253 D10 0.96520 0.00237 0.00000 -0.01253 -0.01267 0.95253 D11 -1.04579 0.00157 0.00000 0.00814 0.00804 -1.03775 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.13060 0.00080 0.00000 -0.02067 -0.02071 -1.15131 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.04579 -0.00157 0.00000 -0.00814 -0.00804 1.03775 D16 -1.46552 0.00047 0.00000 -0.05679 -0.05691 -1.52242 D17 3.02645 0.00147 0.00000 0.03494 0.03513 3.06158 D18 -0.03504 0.00135 0.00000 0.01612 0.01595 -0.01909 D19 1.68208 -0.00014 0.00000 -0.06126 -0.06142 1.62066 D20 -0.10914 0.00087 0.00000 0.03047 0.03062 -0.07852 D21 3.11255 0.00075 0.00000 0.01165 0.01143 3.12399 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.10236 0.00013 0.00000 -0.05091 -0.05127 -1.15363 D24 1.33320 -0.00087 0.00000 -0.05394 -0.05420 1.27900 D25 -1.33320 0.00087 0.00000 0.05394 0.05420 -1.27900 D26 0.70603 0.00100 0.00000 0.00303 0.00294 0.70896 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.10236 -0.00013 0.00000 0.05091 0.05127 1.15363 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.70603 -0.00100 0.00000 -0.00303 -0.00294 -0.70896 D31 1.46552 -0.00047 0.00000 0.05679 0.05691 1.52242 D32 -1.68208 0.00014 0.00000 0.06126 0.06142 -1.62066 D33 0.03504 -0.00135 0.00000 -0.01612 -0.01595 0.01909 D34 -3.11255 -0.00075 0.00000 -0.01165 -0.01143 -3.12399 D35 -3.02645 -0.00147 0.00000 -0.03494 -0.03513 -3.06158 D36 0.10914 -0.00087 0.00000 -0.03047 -0.03062 0.07852 D37 -1.77084 0.00242 0.00000 -0.05907 -0.05884 -1.82968 D38 -0.04486 0.00159 0.00000 0.00279 0.00287 -0.04200 D39 -3.07237 -0.00194 0.00000 -0.02335 -0.02331 -3.09568 D40 1.37676 0.00182 0.00000 -0.06355 -0.06336 1.31340 D41 3.10274 0.00099 0.00000 -0.00169 -0.00166 3.10108 D42 0.07523 -0.00255 0.00000 -0.02783 -0.02783 0.04740 Item Value Threshold Converged? Maximum Force 0.015487 0.000450 NO RMS Force 0.002034 0.000300 NO Maximum Displacement 0.162682 0.001800 NO RMS Displacement 0.057836 0.001200 NO Predicted change in Energy= 3.220616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.322735 -0.462977 2.311354 2 6 0 -7.454487 0.431616 2.896995 3 6 0 -7.586423 1.800280 2.939752 4 6 0 -5.616838 -1.942953 -0.226220 5 6 0 -5.748775 -0.574288 -0.183463 6 6 0 -4.880527 0.320305 0.402178 7 1 0 -8.112449 -1.512570 2.293560 8 1 0 -6.583198 0.016760 3.371411 9 1 0 -6.620064 -0.159433 -0.657879 10 1 0 -4.006927 -0.016030 0.927957 11 1 0 -5.090812 1.369897 0.419972 12 1 0 -9.196335 -0.126643 1.785575 13 1 0 -6.892772 2.408780 3.483308 14 1 0 -8.420652 2.289933 2.474801 15 1 0 -4.782610 -2.432606 0.238731 16 1 0 -6.310490 -2.551453 -0.769776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377362 0.000000 3 C 2.461579 1.375674 0.000000 4 C 3.993931 4.332436 5.283412 0.000000 5 C 3.586330 3.662036 4.332436 1.375674 0.000000 6 C 4.013387 3.586330 3.993931 2.461579 1.377362 7 H 1.070598 2.139370 3.416027 3.572478 3.550066 8 H 2.092811 1.075323 2.091347 4.209190 3.699017 9 H 3.436215 3.699017 4.209190 2.091347 1.075323 10 H 4.554091 3.995393 4.489889 2.763507 2.140313 11 H 4.169182 3.550066 3.572478 3.416027 2.139370 12 H 1.073658 2.140313 2.763507 4.489889 3.995393 13 H 3.415445 2.137398 1.070924 5.858856 4.863398 14 H 2.759496 2.136602 1.073255 5.751018 4.733820 15 H 4.550569 4.733820 5.751018 1.073255 2.136602 16 H 4.231338 4.863398 5.858856 1.070924 2.137398 6 7 8 9 10 6 C 0.000000 7 H 4.169182 0.000000 8 H 3.436215 2.416448 0.000000 9 H 2.092811 3.573400 4.033309 0.000000 10 H 1.073658 4.578190 3.550876 3.060053 0.000000 11 H 1.070598 4.577034 3.573400 2.416448 1.831298 12 H 4.554091 1.831298 3.060053 3.550876 5.260961 13 H 4.231338 4.275523 2.414564 4.880525 4.553859 14 H 4.550569 3.819275 3.057362 4.365225 5.214515 15 H 2.759496 4.019530 4.365225 3.057362 2.629934 16 H 3.415445 3.702751 4.880525 2.414564 3.823228 11 12 13 14 15 11 H 0.000000 12 H 4.578190 0.000000 13 H 3.702751 3.823228 0.000000 14 H 4.019530 2.629934 1.834566 0.000000 15 H 3.819275 5.214515 6.198313 6.366924 0.000000 16 H 4.275523 4.553859 6.559855 6.198313 1.834566 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721104 -0.391641 0.954588 2 6 0 -0.852856 0.502952 1.540229 3 6 0 -0.984792 1.871616 1.582986 4 6 0 0.984792 -1.871616 -1.582986 5 6 0 0.852856 -0.502952 -1.540229 6 6 0 1.721104 0.391641 -0.954588 7 1 0 -1.510819 -1.441233 0.936794 8 1 0 0.018433 0.088096 2.014645 9 1 0 -0.018433 -0.088096 -2.014645 10 1 0 2.594704 0.055306 -0.428809 11 1 0 1.510819 1.441233 -0.936794 12 1 0 -2.594704 -0.055306 0.428809 13 1 0 -0.291141 2.480117 2.126542 14 1 0 -1.819021 2.361269 1.118035 15 1 0 1.819021 -2.361269 -1.118035 16 1 0 0.291141 -2.480117 -2.126542 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0340442 1.5109078 1.2511452 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 198.3825210422 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) 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) = -231.480287652 A.U. after 11 cycles Convg = 0.4868D-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 0.005300346 0.001183187 -0.009055765 2 6 -0.000552446 -0.002967750 0.003880484 3 6 0.004597156 -0.009906426 -0.008962546 4 6 -0.004597156 0.009906426 0.008962546 5 6 0.000552446 0.002967750 -0.003880484 6 6 -0.005300346 -0.001183187 0.009055765 7 1 -0.001553576 -0.000177835 0.003880219 8 1 -0.000175388 0.000005632 0.000652296 9 1 0.000175388 -0.000005632 -0.000652296 10 1 0.000606281 0.000351175 -0.001211187 11 1 0.001553576 0.000177835 -0.003880219 12 1 -0.000606281 -0.000351175 0.001211187 13 1 0.000773333 0.000177471 -0.001402427 14 1 -0.000116474 0.000675230 0.000872134 15 1 0.000116474 -0.000675230 -0.000872134 16 1 -0.000773333 -0.000177471 0.001402427 ------------------------------------------------------------------- Cartesian Forces: Max 0.009906426 RMS 0.003867663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013489170 RMS 0.001734952 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00544 0.00391 0.01180 0.01344 0.02133 Eigenvalues --- 0.02181 0.02261 0.02669 0.02802 0.03093 Eigenvalues --- 0.03310 0.03881 0.03959 0.04219 0.05436 Eigenvalues --- 0.06285 0.09279 0.09683 0.09835 0.11474 Eigenvalues --- 0.11976 0.12720 0.13355 0.14083 0.16000 Eigenvalues --- 0.16021 0.16983 0.20069 0.34364 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34481 0.34595 0.34693 0.42042 0.44916 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D1 D37 D2 1 0.66437 0.37535 0.19136 -0.19136 0.17183 D40 A4 A27 D31 D16 1 -0.17183 -0.15563 -0.15563 0.14360 -0.14360 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06970 0.00509 -0.01305 -0.00544 2 R2 -0.64380 0.37535 0.00000 0.00391 3 R3 0.00279 0.00226 0.00000 0.01180 4 R4 0.00221 0.00078 0.00698 0.01344 5 R5 -0.04991 -0.00646 0.00000 0.02133 6 R6 0.00086 -0.00419 0.00000 0.02181 7 R7 0.52954 0.66437 0.00060 0.02261 8 R8 -0.00046 0.00213 0.00049 0.02669 9 R9 -0.00016 -0.00264 0.00313 0.02802 10 R10 -0.04991 -0.00646 -0.00003 0.03093 11 R11 -0.00016 -0.00264 0.00000 0.03310 12 R12 -0.00046 0.00213 0.00115 0.03881 13 R13 0.06970 0.00509 0.00000 0.03959 14 R14 0.00086 -0.00419 0.00000 0.04219 15 R15 0.00221 0.00078 -0.00222 0.05436 16 R16 0.00279 0.00226 0.00000 0.06285 17 A1 0.09136 -0.00385 0.00000 0.09279 18 A2 0.02608 0.00720 0.00252 0.09683 19 A3 -0.03492 -0.00784 0.00000 0.09835 20 A4 -0.13885 -0.15563 -0.00011 0.11474 21 A5 0.03073 0.12718 0.00000 0.11976 22 A6 0.00590 -0.00410 -0.00291 0.12720 23 A7 -0.06781 -0.00417 0.00363 0.13355 24 A8 0.03002 -0.00313 0.00000 0.14083 25 A9 0.03778 0.00727 0.00000 0.16000 26 A10 -0.09860 -0.06575 -0.00018 0.16021 27 A11 -0.05377 -0.01818 0.00000 0.16983 28 A12 0.03291 0.01891 -0.00006 0.20069 29 A13 0.04187 -0.08890 -0.00030 0.34364 30 A14 -0.00588 0.12103 0.00011 0.34436 31 A15 0.02264 0.00013 0.00000 0.34437 32 A16 -0.09860 -0.06575 0.00000 0.34437 33 A17 -0.00588 0.12103 -0.00011 0.34440 34 A18 0.04187 -0.08890 0.00000 0.34441 35 A19 0.03291 0.01891 0.00000 0.34441 36 A20 -0.05377 -0.01818 -0.00009 0.34481 37 A21 0.02264 0.00013 0.00000 0.34595 38 A22 -0.06781 -0.00417 0.00005 0.34693 39 A23 0.03778 0.00727 0.00107 0.42042 40 A24 0.03002 -0.00313 -0.00028 0.44916 41 A25 0.09136 -0.00385 0.00000 0.45217 42 A26 0.03073 0.12718 0.00000 0.47172 43 A27 -0.13885 -0.15563 0.000001000.00000 44 A28 -0.03492 -0.00784 0.000001000.00000 45 A29 0.02608 0.00720 0.000001000.00000 46 A30 0.00590 -0.00410 0.000001000.00000 47 D1 0.11245 0.19136 0.000001000.00000 48 D2 0.10018 0.17183 0.000001000.00000 49 D3 -0.02598 -0.03283 0.000001000.00000 50 D4 -0.03825 -0.05236 0.000001000.00000 51 D5 0.01427 0.03282 0.000001000.00000 52 D6 0.00201 0.01329 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02928 0.05816 0.000001000.00000 55 D9 0.08646 0.10859 0.000001000.00000 56 D10 -0.08646 -0.10859 0.000001000.00000 57 D11 -0.05718 -0.05043 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02928 -0.05816 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05718 0.05043 0.000001000.00000 62 D16 0.09622 -0.14360 0.000001000.00000 63 D17 0.01551 0.00941 0.000001000.00000 64 D18 -0.02063 -0.00783 0.000001000.00000 65 D19 0.10849 -0.12406 0.000001000.00000 66 D20 0.02778 0.02895 0.000001000.00000 67 D21 -0.00836 0.01170 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.06744 -0.09823 0.000001000.00000 70 D24 0.14726 -0.05305 0.000001000.00000 71 D25 -0.14726 0.05305 0.000001000.00000 72 D26 -0.07982 -0.04518 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.06744 0.09823 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07982 0.04518 0.000001000.00000 77 D31 -0.09622 0.14360 0.000001000.00000 78 D32 -0.10849 0.12406 0.000001000.00000 79 D33 0.02063 0.00783 0.000001000.00000 80 D34 0.00836 -0.01170 0.000001000.00000 81 D35 -0.01551 -0.00941 0.000001000.00000 82 D36 -0.02778 -0.02895 0.000001000.00000 83 D37 -0.11245 -0.19136 0.000001000.00000 84 D38 -0.01427 -0.03282 0.000001000.00000 85 D39 0.02598 0.03283 0.000001000.00000 86 D40 -0.10018 -0.17183 0.000001000.00000 87 D41 -0.00201 -0.01329 0.000001000.00000 88 D42 0.03825 0.05236 0.000001000.00000 RFO step: Lambda0=1.060689344D-02 Lambda=-3.54193914D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.06031525 RMS(Int)= 0.00128992 Iteration 2 RMS(Cart)= 0.00130160 RMS(Int)= 0.00029478 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00029478 ClnCor: largest displacement from symmetrization is 2.53D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60284 -0.00030 0.00000 0.00057 0.00066 2.60350 R2 7.58420 -0.00266 0.00000 0.19511 0.19498 7.77918 R3 2.02314 -0.00020 0.00000 -0.00014 -0.00014 2.02299 R4 2.02892 -0.00021 0.00000 -0.00049 -0.00049 2.02843 R5 2.59965 0.00065 0.00000 -0.00293 -0.00309 2.59656 R6 2.03207 0.00014 0.00000 -0.00022 -0.00022 2.03184 R7 9.98420 -0.01349 0.00000 0.16905 0.16919 10.15339 R8 2.02375 -0.00011 0.00000 0.00006 0.00006 2.02381 R9 2.02816 0.00002 0.00000 -0.00011 -0.00011 2.02805 R10 2.59965 0.00065 0.00000 -0.00293 -0.00309 2.59656 R11 2.02816 0.00002 0.00000 -0.00011 -0.00011 2.02805 R12 2.02375 -0.00011 0.00000 0.00006 0.00006 2.02381 R13 2.60284 -0.00030 0.00000 0.00057 0.00066 2.60350 R14 2.03207 0.00014 0.00000 -0.00022 -0.00022 2.03184 R15 2.02892 -0.00021 0.00000 -0.00049 -0.00049 2.02843 R16 2.02314 -0.00020 0.00000 -0.00014 -0.00014 2.02299 A1 1.08699 -0.00129 0.00000 -0.01649 -0.01629 1.07070 A2 2.11765 -0.00033 0.00000 -0.00216 -0.00259 2.11506 A3 2.11492 0.00085 0.00000 0.00147 0.00168 2.11660 A4 1.58576 0.00306 0.00000 -0.02311 -0.02285 1.56292 A5 1.98644 0.00023 0.00000 0.06113 0.06084 2.04727 A6 2.04743 -0.00031 0.00000 0.00235 0.00236 2.04979 A7 2.21298 -0.00006 0.00000 -0.00236 -0.00255 2.21043 A8 2.03507 0.00015 0.00000 0.00029 0.00038 2.03545 A9 2.03513 -0.00009 0.00000 0.00207 0.00216 2.03729 A10 0.70863 0.00074 0.00000 -0.01781 -0.01782 0.69081 A11 2.11643 -0.00033 0.00000 0.00115 0.00025 2.11668 A12 2.11179 0.00050 0.00000 0.00065 0.00128 2.11308 A13 2.05471 -0.00081 0.00000 -0.05582 -0.05491 1.99980 A14 1.93200 0.00045 0.00000 0.05791 0.05797 1.98997 A15 2.05343 -0.00018 0.00000 -0.00105 -0.00088 2.05255 A16 0.70863 0.00074 0.00000 -0.01781 -0.01782 0.69081 A17 1.93200 0.00045 0.00000 0.05791 0.05797 1.98997 A18 2.05471 -0.00081 0.00000 -0.05582 -0.05491 1.99980 A19 2.11179 0.00050 0.00000 0.00065 0.00128 2.11308 A20 2.11643 -0.00033 0.00000 0.00115 0.00025 2.11668 A21 2.05343 -0.00018 0.00000 -0.00105 -0.00088 2.05255 A22 2.21298 -0.00006 0.00000 -0.00236 -0.00255 2.21043 A23 2.03513 -0.00009 0.00000 0.00207 0.00216 2.03729 A24 2.03507 0.00015 0.00000 0.00029 0.00038 2.03545 A25 1.08699 -0.00129 0.00000 -0.01649 -0.01629 1.07070 A26 1.98644 0.00023 0.00000 0.06113 0.06084 2.04727 A27 1.58576 0.00306 0.00000 -0.02311 -0.02285 1.56292 A28 2.11492 0.00085 0.00000 0.00147 0.00168 2.11660 A29 2.11765 -0.00033 0.00000 -0.00216 -0.00259 2.11506 A30 2.04743 -0.00031 0.00000 0.00235 0.00236 2.04979 D1 1.82968 -0.00195 0.00000 0.06680 0.06651 1.89619 D2 -1.31340 -0.00146 0.00000 0.07291 0.07264 -1.24077 D3 3.09568 0.00152 0.00000 0.02312 0.02310 3.11878 D4 -0.04740 0.00200 0.00000 0.02923 0.02922 -0.01818 D5 0.04200 -0.00123 0.00000 0.00010 -0.00001 0.04199 D6 -3.10108 -0.00075 0.00000 0.00621 0.00611 -3.09497 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.15131 -0.00058 0.00000 0.02554 0.02573 1.17704 D9 -0.95253 -0.00188 0.00000 0.01796 0.01822 -0.93431 D10 0.95253 0.00188 0.00000 -0.01796 -0.01822 0.93431 D11 -1.03775 0.00131 0.00000 0.00759 0.00751 -1.03025 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.15131 0.00058 0.00000 -0.02554 -0.02573 -1.17704 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.03775 -0.00131 0.00000 -0.00759 -0.00751 1.03025 D16 -1.52242 0.00039 0.00000 -0.06638 -0.06658 -1.58900 D17 3.06158 0.00099 0.00000 0.03265 0.03274 3.09432 D18 -0.01909 0.00105 0.00000 0.01804 0.01782 -0.00127 D19 1.62066 -0.00010 0.00000 -0.07250 -0.07271 1.54795 D20 -0.07852 0.00050 0.00000 0.02654 0.02661 -0.05191 D21 3.12399 0.00056 0.00000 0.01193 0.01169 3.13568 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.15363 0.00019 0.00000 -0.06136 -0.06198 -1.21561 D24 1.27900 -0.00050 0.00000 -0.05743 -0.05801 1.22099 D25 -1.27900 0.00050 0.00000 0.05743 0.05801 -1.22099 D26 0.70896 0.00069 0.00000 -0.00394 -0.00397 0.70499 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.15363 -0.00019 0.00000 0.06136 0.06198 1.21561 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.70896 -0.00069 0.00000 0.00394 0.00397 -0.70499 D31 1.52242 -0.00039 0.00000 0.06638 0.06658 1.58900 D32 -1.62066 0.00010 0.00000 0.07250 0.07271 -1.54795 D33 0.01909 -0.00105 0.00000 -0.01804 -0.01782 0.00127 D34 -3.12399 -0.00056 0.00000 -0.01193 -0.01169 -3.13568 D35 -3.06158 -0.00099 0.00000 -0.03265 -0.03274 -3.09432 D36 0.07852 -0.00050 0.00000 -0.02654 -0.02661 0.05191 D37 -1.82968 0.00195 0.00000 -0.06680 -0.06651 -1.89619 D38 -0.04200 0.00123 0.00000 -0.00010 0.00001 -0.04199 D39 -3.09568 -0.00152 0.00000 -0.02312 -0.02310 -3.11878 D40 1.31340 0.00146 0.00000 -0.07291 -0.07264 1.24077 D41 3.10108 0.00075 0.00000 -0.00621 -0.00611 3.09497 D42 0.04740 -0.00200 0.00000 -0.02923 -0.02922 0.01818 Item Value Threshold Converged? Maximum Force 0.013489 0.000450 NO RMS Force 0.001735 0.000300 NO Maximum Displacement 0.175262 0.001800 NO RMS Displacement 0.060186 0.001200 NO Predicted change in Energy= 2.930372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.378624 -0.438446 2.328390 2 6 0 -7.489624 0.451125 2.890910 3 6 0 -7.632344 1.815590 2.967440 4 6 0 -5.570918 -1.958262 -0.253908 5 6 0 -5.713638 -0.593798 -0.177378 6 6 0 -4.824638 0.295773 0.385142 7 1 0 -8.168590 -1.487727 2.298203 8 1 0 -6.590788 0.034719 3.308958 9 1 0 -6.612474 -0.177391 -0.595426 10 1 0 -3.924102 -0.042401 0.861437 11 1 0 -5.034672 1.345055 0.415329 12 1 0 -9.279160 -0.100271 1.852095 13 1 0 -6.904032 2.423838 3.463966 14 1 0 -8.499675 2.305052 2.567545 15 1 0 -4.703586 -2.447724 0.145987 16 1 0 -6.299230 -2.566510 -0.750434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377711 0.000000 3 C 2.458861 1.374041 0.000000 4 C 4.106254 4.401870 5.372943 0.000000 5 C 3.661306 3.695996 4.401870 1.374041 0.000000 6 C 4.116566 3.661306 4.106254 2.458861 1.377711 7 H 1.070522 2.138094 3.412820 3.671862 3.599222 8 H 2.093264 1.075204 2.091166 4.207864 3.649516 9 H 3.425805 3.649516 4.207864 2.091166 1.075204 10 H 4.706546 4.132224 4.651713 2.761615 2.141405 11 H 4.245315 3.599222 3.671862 3.412820 2.138094 12 H 1.073398 2.141405 2.761615 4.651713 4.132224 13 H 3.414180 2.136096 1.070954 5.899371 4.876735 14 H 2.756561 2.135840 1.073198 5.891864 4.868258 15 H 4.722921 4.868258 5.891864 1.073198 2.135840 16 H 4.281553 4.876735 5.899371 1.070954 2.136096 6 7 8 9 10 6 C 0.000000 7 H 4.245315 0.000000 8 H 3.425805 2.414317 0.000000 9 H 2.093264 3.537169 3.910202 0.000000 10 H 1.073398 4.708391 3.620432 3.060721 0.000000 11 H 1.070522 4.625074 3.537169 2.414317 1.832324 12 H 4.706546 1.832324 3.060721 3.620432 5.446228 13 H 4.281553 4.272991 2.414547 4.830120 4.662132 14 H 4.722921 3.816718 3.057443 4.441671 5.418230 15 H 2.756561 4.190451 4.441671 3.057443 2.627745 16 H 3.414180 3.735300 4.830120 2.414547 3.822367 11 12 13 14 15 11 H 0.000000 12 H 4.708391 0.000000 13 H 3.735300 3.822367 0.000000 14 H 4.190451 2.627745 1.834055 0.000000 15 H 3.816718 5.418230 6.291507 6.546993 0.000000 16 H 4.272991 4.662132 6.559765 6.291507 1.834055 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776993 -0.367110 0.971624 2 6 0 -0.887993 0.522461 1.534144 3 6 0 -1.030713 1.886926 1.610674 4 6 0 1.030713 -1.886926 -1.610674 5 6 0 0.887993 -0.522461 -1.534144 6 6 0 1.776993 0.367110 -0.971624 7 1 0 -1.566959 -1.416391 0.941437 8 1 0 0.010843 0.106055 1.952192 9 1 0 -0.010843 -0.106055 -1.952192 10 1 0 2.677529 0.028935 -0.495329 11 1 0 1.566959 1.416391 -0.941437 12 1 0 -2.677529 -0.028935 0.495329 13 1 0 -0.302401 2.495174 2.107200 14 1 0 -1.898044 2.376388 1.210779 15 1 0 1.898044 -2.376388 -1.210779 16 1 0 0.302401 -2.495174 -2.107200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0463890 1.4522200 1.2062233 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 197.1911809435 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) 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) = -231.477404865 A.U. after 11 cycles Convg = 0.5301D-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 0.004720020 0.001149349 -0.007464679 2 6 0.000004325 -0.002693789 0.002918544 3 6 0.004138967 -0.008035338 -0.007868251 4 6 -0.004138967 0.008035338 0.007868251 5 6 -0.000004325 0.002693789 -0.002918544 6 6 -0.004720020 -0.001149349 0.007464679 7 1 -0.001241783 -0.000190228 0.003008970 8 1 0.000021247 0.000008207 0.000502052 9 1 -0.000021247 -0.000008207 -0.000502052 10 1 0.000475523 0.000308829 -0.000944252 11 1 0.001241783 0.000190228 -0.003008970 12 1 -0.000475523 -0.000308829 0.000944252 13 1 0.000320726 0.000119274 -0.000823834 14 1 -0.000039997 0.000611843 0.000669527 15 1 0.000039997 -0.000611843 -0.000669527 16 1 -0.000320726 -0.000119274 0.000823834 ------------------------------------------------------------------- Cartesian Forces: Max 0.008035338 RMS 0.003243072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011534454 RMS 0.001467902 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00474 0.00385 0.01155 0.01241 0.02133 Eigenvalues --- 0.02155 0.02246 0.02661 0.02807 0.03048 Eigenvalues --- 0.03222 0.03759 0.03790 0.04173 0.05206 Eigenvalues --- 0.06246 0.09255 0.09464 0.10049 0.11718 Eigenvalues --- 0.12196 0.13048 0.13252 0.14177 0.16000 Eigenvalues --- 0.16021 0.16975 0.20000 0.34364 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34481 0.34595 0.34693 0.41959 0.44958 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D37 D1 D40 1 0.61338 0.36937 -0.20200 0.20200 -0.18349 D2 D31 D16 A27 A4 1 0.18349 0.16208 -0.16208 -0.14776 -0.14776 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06930 0.00447 -0.01067 -0.00474 2 R2 -0.64371 0.36937 0.00000 0.00385 3 R3 0.00273 0.00222 0.00000 0.01155 4 R4 0.00217 0.00079 0.00575 0.01241 5 R5 -0.05015 -0.00559 0.00000 0.02133 6 R6 0.00082 -0.00357 0.00000 0.02155 7 R7 0.52628 0.61338 0.00047 0.02246 8 R8 -0.00052 0.00202 0.00020 0.02661 9 R9 -0.00021 -0.00246 0.00266 0.02807 10 R10 -0.05015 -0.00559 -0.00056 0.03048 11 R11 -0.00021 -0.00246 0.00000 0.03222 12 R12 -0.00052 0.00202 0.00000 0.03759 13 R13 0.06930 0.00447 0.00179 0.03790 14 R14 0.00082 -0.00357 0.00000 0.04173 15 R15 0.00217 0.00079 -0.00246 0.05206 16 R16 0.00273 0.00222 0.00000 0.06246 17 A1 0.09228 -0.01630 0.00000 0.09255 18 A2 0.02769 0.00756 0.00259 0.09464 19 A3 -0.03886 -0.00663 0.00000 0.10049 20 A4 -0.13557 -0.14776 0.00019 0.11718 21 A5 0.03056 0.13875 0.00000 0.12196 22 A6 0.00902 -0.00430 -0.00236 0.13048 23 A7 -0.06969 -0.00348 0.00334 0.13252 24 A8 0.03137 -0.00285 0.00000 0.14177 25 A9 0.03836 0.00640 0.00000 0.16000 26 A10 -0.10170 -0.07195 -0.00025 0.16021 27 A11 -0.05537 -0.01988 0.00000 0.16975 28 A12 0.03551 0.01963 -0.00033 0.20000 29 A13 0.04691 -0.09164 -0.00023 0.34364 30 A14 -0.01160 0.13380 0.00005 0.34436 31 A15 0.02117 0.00070 0.00000 0.34437 32 A16 -0.10170 -0.07195 0.00000 0.34437 33 A17 -0.01160 0.13380 -0.00004 0.34440 34 A18 0.04691 -0.09164 0.00000 0.34441 35 A19 0.03551 0.01963 0.00000 0.34441 36 A20 -0.05537 -0.01988 -0.00005 0.34481 37 A21 0.02117 0.00070 0.00000 0.34595 38 A22 -0.06969 -0.00348 0.00021 0.34693 39 A23 0.03836 0.00640 0.00145 0.41959 40 A24 0.03137 -0.00285 0.00000 0.44958 41 A25 0.09228 -0.01630 0.00000 0.45217 42 A26 0.03056 0.13875 0.00000 0.47172 43 A27 -0.13557 -0.14776 0.000001000.00000 44 A28 -0.03886 -0.00663 0.000001000.00000 45 A29 0.02769 0.00756 0.000001000.00000 46 A30 0.00902 -0.00430 0.000001000.00000 47 D1 0.10969 0.20200 0.000001000.00000 48 D2 0.09882 0.18349 0.000001000.00000 49 D3 -0.02687 -0.02717 0.000001000.00000 50 D4 -0.03774 -0.04567 0.000001000.00000 51 D5 0.01305 0.03590 0.000001000.00000 52 D6 0.00218 0.01739 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02703 0.06563 0.000001000.00000 55 D9 0.08830 0.11717 0.000001000.00000 56 D10 -0.08830 -0.11717 0.000001000.00000 57 D11 -0.06127 -0.05154 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02703 -0.06563 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.06127 0.05154 0.000001000.00000 62 D16 0.10172 -0.16208 0.000001000.00000 63 D17 0.01555 0.00853 0.000001000.00000 64 D18 -0.01951 -0.00354 0.000001000.00000 65 D19 0.11258 -0.14357 0.000001000.00000 66 D20 0.02642 0.02703 0.000001000.00000 67 D21 -0.00864 0.01496 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.06609 -0.12160 0.000001000.00000 70 D24 0.14415 -0.06822 0.000001000.00000 71 D25 -0.14415 0.06822 0.000001000.00000 72 D26 -0.07806 -0.05338 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.06609 0.12160 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07806 0.05338 0.000001000.00000 77 D31 -0.10172 0.16208 0.000001000.00000 78 D32 -0.11258 0.14357 0.000001000.00000 79 D33 0.01951 0.00354 0.000001000.00000 80 D34 0.00864 -0.01496 0.000001000.00000 81 D35 -0.01555 -0.00853 0.000001000.00000 82 D36 -0.02642 -0.02703 0.000001000.00000 83 D37 -0.10969 -0.20200 0.000001000.00000 84 D38 -0.01305 -0.03590 0.000001000.00000 85 D39 0.02687 0.02717 0.000001000.00000 86 D40 -0.09882 -0.18349 0.000001000.00000 87 D41 -0.00218 -0.01739 0.000001000.00000 88 D42 0.03774 0.04567 0.000001000.00000 RFO step: Lambda0=8.556736001D-03 Lambda=-2.80841178D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.06421349 RMS(Int)= 0.00170708 Iteration 2 RMS(Cart)= 0.00175975 RMS(Int)= 0.00048004 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00048003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048003 ClnCor: largest displacement from symmetrization is 1.94D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60350 -0.00011 0.00000 0.00043 0.00065 2.60414 R2 7.77918 -0.00315 0.00000 0.19147 0.19122 7.97040 R3 2.02299 -0.00014 0.00000 0.00002 0.00002 2.02301 R4 2.02843 -0.00012 0.00000 -0.00033 -0.00033 2.02810 R5 2.59656 0.00086 0.00000 -0.00252 -0.00271 2.59386 R6 2.03184 0.00021 0.00000 -0.00001 -0.00001 2.03183 R7 10.15339 -0.01153 0.00000 0.15448 0.15466 10.30805 R8 2.02381 -0.00010 0.00000 0.00011 0.00011 2.02392 R9 2.02805 0.00006 0.00000 -0.00009 -0.00009 2.02796 R10 2.59656 0.00086 0.00000 -0.00252 -0.00271 2.59386 R11 2.02805 0.00006 0.00000 -0.00009 -0.00009 2.02796 R12 2.02381 -0.00010 0.00000 0.00011 0.00011 2.02392 R13 2.60350 -0.00011 0.00000 0.00043 0.00065 2.60414 R14 2.03184 0.00021 0.00000 -0.00001 -0.00001 2.03183 R15 2.02843 -0.00012 0.00000 -0.00033 -0.00033 2.02810 R16 2.02299 -0.00014 0.00000 0.00002 0.00002 2.02301 A1 1.07070 -0.00120 0.00000 -0.02377 -0.02314 1.04756 A2 2.11506 -0.00022 0.00000 -0.00109 -0.00172 2.11334 A3 2.11660 0.00073 0.00000 0.00067 0.00120 2.11780 A4 1.56292 0.00246 0.00000 -0.02474 -0.02437 1.53855 A5 2.04727 0.00023 0.00000 0.06900 0.06840 2.11567 A6 2.04979 -0.00039 0.00000 0.00145 0.00141 2.05120 A7 2.21043 -0.00014 0.00000 -0.00226 -0.00263 2.20781 A8 2.03545 0.00021 0.00000 0.00045 0.00063 2.03608 A9 2.03729 -0.00008 0.00000 0.00178 0.00195 2.03924 A10 0.69081 0.00047 0.00000 -0.02368 -0.02339 0.66742 A11 2.11668 -0.00020 0.00000 0.00090 -0.00049 2.11619 A12 2.11308 0.00043 0.00000 0.00007 0.00127 2.11435 A13 1.99980 -0.00047 0.00000 -0.05685 -0.05569 1.94411 A14 1.98997 0.00041 0.00000 0.06751 0.06732 2.05729 A15 2.05255 -0.00023 0.00000 -0.00057 -0.00041 2.05214 A16 0.69081 0.00047 0.00000 -0.02368 -0.02339 0.66742 A17 1.98997 0.00041 0.00000 0.06751 0.06732 2.05729 A18 1.99980 -0.00047 0.00000 -0.05685 -0.05569 1.94411 A19 2.11308 0.00043 0.00000 0.00007 0.00127 2.11435 A20 2.11668 -0.00020 0.00000 0.00090 -0.00049 2.11619 A21 2.05255 -0.00023 0.00000 -0.00057 -0.00041 2.05214 A22 2.21043 -0.00014 0.00000 -0.00226 -0.00263 2.20781 A23 2.03729 -0.00008 0.00000 0.00178 0.00195 2.03924 A24 2.03545 0.00021 0.00000 0.00045 0.00063 2.03608 A25 1.07070 -0.00120 0.00000 -0.02377 -0.02314 1.04756 A26 2.04727 0.00023 0.00000 0.06900 0.06840 2.11567 A27 1.56292 0.00246 0.00000 -0.02474 -0.02437 1.53855 A28 2.11660 0.00073 0.00000 0.00067 0.00120 2.11780 A29 2.11506 -0.00022 0.00000 -0.00109 -0.00172 2.11334 A30 2.04979 -0.00039 0.00000 0.00145 0.00141 2.05120 D1 1.89619 -0.00149 0.00000 0.07858 0.07817 1.97436 D2 -1.24077 -0.00115 0.00000 0.08542 0.08500 -1.15577 D3 3.11878 0.00117 0.00000 0.02438 0.02438 -3.14003 D4 -0.01818 0.00151 0.00000 0.03122 0.03121 0.01303 D5 0.04199 -0.00091 0.00000 0.00495 0.00476 0.04675 D6 -3.09497 -0.00057 0.00000 0.01179 0.01160 -3.08337 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.17704 -0.00038 0.00000 0.03312 0.03350 1.21053 D9 -0.93431 -0.00146 0.00000 0.02546 0.02589 -0.90843 D10 0.93431 0.00146 0.00000 -0.02546 -0.02589 0.90843 D11 -1.03025 0.00108 0.00000 0.00765 0.00761 -1.02263 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.17704 0.00038 0.00000 -0.03312 -0.03350 -1.21053 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.03025 -0.00108 0.00000 -0.00765 -0.00761 1.02263 D16 -1.58900 0.00029 0.00000 -0.07997 -0.08028 -1.66928 D17 3.09432 0.00057 0.00000 0.02964 0.02963 3.12395 D18 -0.00127 0.00075 0.00000 0.01915 0.01881 0.01754 D19 1.54795 -0.00005 0.00000 -0.08683 -0.08712 1.46082 D20 -0.05191 0.00022 0.00000 0.02279 0.02279 -0.02912 D21 3.13568 0.00040 0.00000 0.01230 0.01197 -3.13554 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.21561 0.00022 0.00000 -0.07645 -0.07753 -1.29315 D24 1.22099 -0.00023 0.00000 -0.06405 -0.06507 1.15591 D25 -1.22099 0.00023 0.00000 0.06405 0.06507 -1.15591 D26 0.70499 0.00045 0.00000 -0.01240 -0.01246 0.69253 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.21561 -0.00022 0.00000 0.07645 0.07753 1.29315 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.70499 -0.00045 0.00000 0.01240 0.01246 -0.69253 D31 1.58900 -0.00029 0.00000 0.07997 0.08028 1.66928 D32 -1.54795 0.00005 0.00000 0.08683 0.08712 -1.46082 D33 0.00127 -0.00075 0.00000 -0.01915 -0.01881 -0.01754 D34 -3.13568 -0.00040 0.00000 -0.01230 -0.01197 3.13554 D35 -3.09432 -0.00057 0.00000 -0.02964 -0.02963 -3.12395 D36 0.05191 -0.00022 0.00000 -0.02279 -0.02279 0.02912 D37 -1.89619 0.00149 0.00000 -0.07858 -0.07817 -1.97436 D38 -0.04199 0.00091 0.00000 -0.00495 -0.00476 -0.04675 D39 -3.11878 -0.00117 0.00000 -0.02438 -0.02438 3.14003 D40 1.24077 0.00115 0.00000 -0.08542 -0.08500 1.15577 D41 3.09497 0.00057 0.00000 -0.01179 -0.01160 3.08337 D42 0.01818 -0.00151 0.00000 -0.03122 -0.03121 -0.01303 Item Value Threshold Converged? Maximum Force 0.011534 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.192786 0.001800 NO RMS Displacement 0.064034 0.001200 NO Predicted change in Energy= 2.608608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.435144 -0.414075 2.340698 2 6 0 -7.522760 0.470791 2.873238 3 6 0 -7.676195 1.829726 2.990763 4 6 0 -5.527066 -1.972398 -0.277231 5 6 0 -5.680502 -0.613464 -0.159706 6 6 0 -4.768118 0.271402 0.372834 7 1 0 -8.225080 -1.462704 2.292889 8 1 0 -6.594571 0.055084 3.222093 9 1 0 -6.608691 -0.197756 -0.508561 10 1 0 -3.840127 -0.068129 0.791591 11 1 0 -4.978182 1.320032 0.420643 12 1 0 -9.363135 -0.074544 1.921941 13 1 0 -6.915157 2.438415 3.435046 14 1 0 -8.577113 2.316378 2.669563 15 1 0 -4.626149 -2.459051 0.043969 16 1 0 -6.288105 -2.581087 -0.721514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378053 0.000000 3 C 2.456263 1.372610 0.000000 4 C 4.211750 4.458411 5.454786 0.000000 5 C 3.725565 3.710563 4.458411 1.372610 0.000000 6 C 4.217754 3.725565 4.211750 2.456263 1.378053 7 H 1.070531 2.137396 3.410043 3.760928 3.634737 8 H 2.093962 1.075197 2.091119 4.182764 3.566377 9 H 3.391312 3.566377 4.182764 2.091119 1.075197 10 H 4.861439 4.264443 4.811822 2.759418 2.142274 11 H 4.317907 3.634737 3.760928 3.410043 2.137396 12 H 1.073223 2.142274 2.759418 4.811822 4.264443 13 H 3.412427 2.134562 1.071014 5.929845 4.874483 14 H 2.753848 2.135260 1.073151 6.031582 4.997909 15 H 4.895440 4.997909 6.031582 1.073151 2.135260 16 H 4.322368 4.874483 5.929845 1.071014 2.134562 6 7 8 9 10 6 C 0.000000 7 H 4.317907 0.000000 8 H 3.391312 2.413640 0.000000 9 H 2.093962 3.472884 3.739238 0.000000 10 H 1.073223 4.840098 3.675524 3.061396 0.000000 11 H 1.070531 4.668112 3.472884 2.413640 1.832965 12 H 4.861439 1.832965 3.061396 3.675524 5.637495 13 H 4.322368 4.270732 2.414206 4.753457 4.767223 14 H 4.895440 3.814089 3.057649 4.505111 5.625983 15 H 2.753848 4.359203 4.505111 3.057649 2.625505 16 H 3.412427 3.753569 4.753457 2.414206 3.820608 11 12 13 14 15 11 H 0.000000 12 H 4.840098 0.000000 13 H 3.753569 3.820608 0.000000 14 H 4.359203 2.625505 1.833837 0.000000 15 H 3.814089 5.625983 6.381546 6.731165 0.000000 16 H 4.270732 4.767223 6.547182 6.381546 1.833837 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.833513 -0.342739 0.983932 2 6 0 -0.921129 0.542128 1.516472 3 6 0 -1.074565 1.901062 1.633997 4 6 0 1.074565 -1.901062 -1.633997 5 6 0 0.921129 -0.542128 -1.516472 6 6 0 1.833513 0.342739 -0.983932 7 1 0 -1.623449 -1.391368 0.936123 8 1 0 0.007060 0.126420 1.865327 9 1 0 -0.007060 -0.126420 -1.865327 10 1 0 2.761504 0.003208 -0.565175 11 1 0 1.623449 1.391368 -0.936123 12 1 0 -2.761504 -0.003208 0.565175 13 1 0 -0.313526 2.509751 2.078280 14 1 0 -1.975482 2.387714 1.312797 15 1 0 1.975482 -2.387714 -1.312797 16 1 0 0.313526 -2.509751 -2.078280 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0727688 1.4033666 1.1672883 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 196.2266601141 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) 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) = -231.474846333 A.U. after 11 cycles Convg = 0.5950D-08 -V/T = 2.0022 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 0.004254082 0.001065262 -0.006142368 2 6 0.000426285 -0.002364556 0.001964428 3 6 0.003613567 -0.006448080 -0.006690288 4 6 -0.003613567 0.006448080 0.006690288 5 6 -0.000426285 0.002364556 -0.001964428 6 6 -0.004254082 -0.001065262 0.006142368 7 1 -0.000942214 -0.000173178 0.002266894 8 1 0.000163792 0.000004349 0.000393174 9 1 -0.000163792 -0.000004349 -0.000393174 10 1 0.000374837 0.000266170 -0.000776347 11 1 0.000942214 0.000173178 -0.002266894 12 1 -0.000374837 -0.000266170 0.000776347 13 1 -0.000012156 0.000117698 -0.000362958 14 1 0.000031367 0.000563476 0.000491003 15 1 -0.000031367 -0.000563476 -0.000491003 16 1 0.000012156 -0.000117698 0.000362958 ------------------------------------------------------------------- Cartesian Forces: Max 0.006690288 RMS 0.002690612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009675840 RMS 0.001236112 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00392 0.00380 0.01116 0.01134 0.02082 Eigenvalues --- 0.02133 0.02193 0.02632 0.02800 0.02984 Eigenvalues --- 0.03069 0.03494 0.03670 0.04077 0.04950 Eigenvalues --- 0.06248 0.09191 0.09236 0.10423 0.12030 Eigenvalues --- 0.12479 0.13170 0.13418 0.14347 0.15999 Eigenvalues --- 0.16021 0.16983 0.19927 0.34364 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34481 0.34595 0.34693 0.41821 0.44986 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D1 D37 D2 1 0.54814 0.34440 0.21509 -0.21509 0.19686 D40 D31 D16 D32 D19 1 -0.19686 0.18384 -0.18384 0.16563 -0.16563 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06897 0.00404 -0.00835 -0.00392 2 R2 -0.64212 0.34440 0.00000 0.00380 3 R3 0.00266 0.00212 0.00000 0.01116 4 R4 0.00211 0.00077 0.00472 0.01134 5 R5 -0.05024 -0.00466 0.00000 0.02082 6 R6 0.00077 -0.00276 0.00000 0.02133 7 R7 0.52421 0.54814 0.00055 0.02193 8 R8 -0.00059 0.00187 -0.00013 0.02632 9 R9 -0.00027 -0.00225 0.00223 0.02800 10 R10 -0.05024 -0.00466 -0.00148 0.02984 11 R11 -0.00027 -0.00225 0.00000 0.03069 12 R12 -0.00059 0.00187 0.00000 0.03494 13 R13 0.06897 0.00404 0.00232 0.03670 14 R14 0.00077 -0.00276 0.00000 0.04077 15 R15 0.00211 0.00077 -0.00257 0.04950 16 R16 0.00266 0.00212 0.00000 0.06248 17 A1 0.09322 -0.02852 0.00000 0.09191 18 A2 0.02953 0.00751 0.00261 0.09236 19 A3 -0.04332 -0.00543 0.00000 0.10423 20 A4 -0.13123 -0.13848 0.00040 0.12030 21 A5 0.03041 0.14960 0.00000 0.12479 22 A6 0.01231 -0.00434 0.00317 0.13170 23 A7 -0.07130 -0.00266 -0.00158 0.13418 24 A8 0.03260 -0.00250 0.00000 0.14347 25 A9 0.03878 0.00533 0.00000 0.15999 26 A10 -0.10531 -0.07888 -0.00029 0.16021 27 A11 -0.05656 -0.02081 0.00000 0.16983 28 A12 0.03866 0.02012 -0.00060 0.19927 29 A13 0.05202 -0.09161 -0.00021 0.34364 30 A14 -0.01832 0.14549 0.00001 0.34436 31 A15 0.01889 0.00088 0.00000 0.34437 32 A16 -0.10531 -0.07888 0.00000 0.34437 33 A17 -0.01832 0.14549 0.00001 0.34440 34 A18 0.05202 -0.09161 0.00000 0.34441 35 A19 0.03866 0.02012 0.00000 0.34441 36 A20 -0.05656 -0.02081 -0.00004 0.34481 37 A21 0.01889 0.00088 0.00000 0.34595 38 A22 -0.07130 -0.00266 0.00033 0.34693 39 A23 0.03878 0.00533 0.00166 0.41821 40 A24 0.03260 -0.00250 0.00026 0.44986 41 A25 0.09322 -0.02852 0.00000 0.45217 42 A26 0.03041 0.14960 0.00000 0.47172 43 A27 -0.13123 -0.13848 0.000001000.00000 44 A28 -0.04332 -0.00543 0.000001000.00000 45 A29 0.02953 0.00751 0.000001000.00000 46 A30 0.01231 -0.00434 0.000001000.00000 47 D1 0.10619 0.21509 0.000001000.00000 48 D2 0.09710 0.19686 0.000001000.00000 49 D3 -0.02807 -0.01997 0.000001000.00000 50 D4 -0.03716 -0.03820 0.000001000.00000 51 D5 0.01131 0.04083 0.000001000.00000 52 D6 0.00221 0.02260 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02506 0.07703 0.000001000.00000 55 D9 0.09059 0.12822 0.000001000.00000 56 D10 -0.09059 -0.12822 0.000001000.00000 57 D11 -0.06553 -0.05118 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02506 -0.07703 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.06553 0.05118 0.000001000.00000 62 D16 0.10769 -0.18384 0.000001000.00000 63 D17 0.01601 0.00650 0.000001000.00000 64 D18 -0.01823 -0.00003 0.000001000.00000 65 D19 0.11676 -0.16563 0.000001000.00000 66 D20 0.02507 0.02472 0.000001000.00000 67 D21 -0.00916 0.01818 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.06446 -0.15216 0.000001000.00000 70 D24 0.14105 -0.08782 0.000001000.00000 71 D25 -0.14105 0.08782 0.000001000.00000 72 D26 -0.07659 -0.06435 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.06446 0.15216 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07659 0.06435 0.000001000.00000 77 D31 -0.10769 0.18384 0.000001000.00000 78 D32 -0.11676 0.16563 0.000001000.00000 79 D33 0.01823 0.00003 0.000001000.00000 80 D34 0.00916 -0.01818 0.000001000.00000 81 D35 -0.01601 -0.00650 0.000001000.00000 82 D36 -0.02507 -0.02472 0.000001000.00000 83 D37 -0.10619 -0.21509 0.000001000.00000 84 D38 -0.01131 -0.04083 0.000001000.00000 85 D39 0.02807 0.01997 0.000001000.00000 86 D40 -0.09710 -0.19686 0.000001000.00000 87 D41 -0.00221 -0.02260 0.000001000.00000 88 D42 0.03716 0.03820 0.000001000.00000 RFO step: Lambda0=6.617401523D-03 Lambda=-2.32073294D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.07082570 RMS(Int)= 0.00244942 Iteration 2 RMS(Cart)= 0.00254635 RMS(Int)= 0.00082580 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00082580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082580 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60414 0.00005 0.00000 0.00035 0.00077 2.60491 R2 7.97040 -0.00356 0.00000 0.17986 0.17944 8.14984 R3 2.02301 -0.00012 0.00000 0.00014 0.00014 2.02315 R4 2.02810 -0.00006 0.00000 -0.00022 -0.00022 2.02788 R5 2.59386 0.00099 0.00000 -0.00212 -0.00241 2.59145 R6 2.03183 0.00027 0.00000 0.00034 0.00034 2.03216 R7 10.30805 -0.00968 0.00000 0.13574 0.13600 10.44405 R8 2.02392 -0.00009 0.00000 0.00015 0.00015 2.02407 R9 2.02796 0.00008 0.00000 -0.00008 -0.00008 2.02788 R10 2.59386 0.00099 0.00000 -0.00212 -0.00241 2.59145 R11 2.02796 0.00008 0.00000 -0.00008 -0.00008 2.02788 R12 2.02392 -0.00009 0.00000 0.00015 0.00015 2.02407 R13 2.60414 0.00005 0.00000 0.00035 0.00077 2.60491 R14 2.03183 0.00027 0.00000 0.00034 0.00034 2.03216 R15 2.02810 -0.00006 0.00000 -0.00022 -0.00022 2.02788 R16 2.02301 -0.00012 0.00000 0.00014 0.00014 2.02315 A1 1.04756 -0.00110 0.00000 -0.03248 -0.03108 1.01648 A2 2.11334 -0.00016 0.00000 0.00000 -0.00095 2.11239 A3 2.11780 0.00063 0.00000 -0.00024 0.00076 2.11856 A4 1.53855 0.00190 0.00000 -0.02708 -0.02653 1.51202 A5 2.11567 0.00026 0.00000 0.07990 0.07872 2.19438 A6 2.05120 -0.00041 0.00000 0.00083 0.00068 2.05188 A7 2.20781 -0.00018 0.00000 -0.00193 -0.00260 2.20521 A8 2.03608 0.00025 0.00000 0.00056 0.00089 2.03697 A9 2.03924 -0.00007 0.00000 0.00131 0.00162 2.04087 A10 0.66742 0.00023 0.00000 -0.03202 -0.03115 0.63627 A11 2.11619 -0.00008 0.00000 0.00108 -0.00113 2.11506 A12 2.11435 0.00037 0.00000 -0.00075 0.00151 2.11586 A13 1.94411 -0.00017 0.00000 -0.05805 -0.05650 1.88761 A14 2.05729 0.00037 0.00000 0.07986 0.07910 2.13639 A15 2.05214 -0.00030 0.00000 -0.00015 -0.00020 2.05194 A16 0.66742 0.00023 0.00000 -0.03202 -0.03115 0.63627 A17 2.05729 0.00037 0.00000 0.07986 0.07910 2.13639 A18 1.94411 -0.00017 0.00000 -0.05805 -0.05650 1.88761 A19 2.11435 0.00037 0.00000 -0.00075 0.00151 2.11586 A20 2.11619 -0.00008 0.00000 0.00108 -0.00113 2.11506 A21 2.05214 -0.00030 0.00000 -0.00015 -0.00020 2.05194 A22 2.20781 -0.00018 0.00000 -0.00193 -0.00260 2.20521 A23 2.03924 -0.00007 0.00000 0.00131 0.00162 2.04087 A24 2.03608 0.00025 0.00000 0.00056 0.00089 2.03697 A25 1.04756 -0.00110 0.00000 -0.03248 -0.03108 1.01648 A26 2.11567 0.00026 0.00000 0.07990 0.07872 2.19438 A27 1.53855 0.00190 0.00000 -0.02708 -0.02653 1.51202 A28 2.11780 0.00063 0.00000 -0.00024 0.00076 2.11856 A29 2.11334 -0.00016 0.00000 0.00000 -0.00095 2.11239 A30 2.05120 -0.00041 0.00000 0.00083 0.00068 2.05188 D1 1.97436 -0.00106 0.00000 0.09639 0.09570 2.07005 D2 -1.15577 -0.00085 0.00000 0.10335 0.10264 -1.05313 D3 -3.14003 0.00087 0.00000 0.02751 0.02751 -3.11252 D4 0.01303 0.00108 0.00000 0.03447 0.03445 0.04748 D5 0.04675 -0.00066 0.00000 0.01186 0.01150 0.05825 D6 -3.08337 -0.00045 0.00000 0.01882 0.01844 -3.06493 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.21053 -0.00020 0.00000 0.04529 0.04592 1.25646 D9 -0.90843 -0.00110 0.00000 0.03643 0.03704 -0.87139 D10 0.90843 0.00110 0.00000 -0.03643 -0.03704 0.87139 D11 -1.02263 0.00089 0.00000 0.00886 0.00888 -1.01375 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.21053 0.00020 0.00000 -0.04529 -0.04592 -1.25646 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.02263 -0.00089 0.00000 -0.00886 -0.00888 1.01375 D16 -1.66928 0.00020 0.00000 -0.09981 -0.10027 -1.76955 D17 3.12395 0.00024 0.00000 0.02689 0.02678 -3.13245 D18 0.01754 0.00048 0.00000 0.02050 0.01992 0.03745 D19 1.46082 0.00000 0.00000 -0.10679 -0.10723 1.35359 D20 -0.02912 0.00003 0.00000 0.01991 0.01982 -0.00931 D21 -3.13554 0.00027 0.00000 0.01353 0.01295 -3.12259 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.29315 0.00022 0.00000 -0.10058 -0.10250 -1.39564 D24 1.15591 -0.00005 0.00000 -0.07642 -0.07810 1.07782 D25 -1.15591 0.00005 0.00000 0.07642 0.07810 -1.07782 D26 0.69253 0.00027 0.00000 -0.02415 -0.02440 0.66813 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.29315 -0.00022 0.00000 0.10058 0.10250 1.39564 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.69253 -0.00027 0.00000 0.02415 0.02440 -0.66813 D31 1.66928 -0.00020 0.00000 0.09981 0.10027 1.76955 D32 -1.46082 0.00000 0.00000 0.10679 0.10723 -1.35359 D33 -0.01754 -0.00048 0.00000 -0.02050 -0.01992 -0.03745 D34 3.13554 -0.00027 0.00000 -0.01353 -0.01295 3.12259 D35 -3.12395 -0.00024 0.00000 -0.02689 -0.02678 3.13245 D36 0.02912 -0.00003 0.00000 -0.01991 -0.01982 0.00931 D37 -1.97436 0.00106 0.00000 -0.09639 -0.09570 -2.07005 D38 -0.04675 0.00066 0.00000 -0.01186 -0.01150 -0.05825 D39 3.14003 -0.00087 0.00000 -0.02751 -0.02751 3.11252 D40 1.15577 0.00085 0.00000 -0.10335 -0.10264 1.05313 D41 3.08337 0.00045 0.00000 -0.01882 -0.01844 3.06493 D42 -0.01303 -0.00108 0.00000 -0.03447 -0.03445 -0.04748 Item Value Threshold Converged? Maximum Force 0.009676 0.000450 NO RMS Force 0.001236 0.000300 NO Maximum Displacement 0.226631 0.001800 NO RMS Displacement 0.070541 0.001200 NO Predicted change in Energy= 2.223301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.491165 -0.389830 2.345750 2 6 0 -7.553242 0.491437 2.839528 3 6 0 -7.717175 1.842362 3.008908 4 6 0 -5.486087 -1.985034 -0.295376 5 6 0 -5.650019 -0.634110 -0.125996 6 6 0 -4.712097 0.247158 0.367782 7 1 0 -8.280500 -1.437040 2.273875 8 1 0 -6.594878 0.080353 3.102164 9 1 0 -6.608384 -0.223025 -0.388632 10 1 0 -3.756317 -0.092287 0.718243 11 1 0 -4.922761 1.294367 0.439657 12 1 0 -9.446945 -0.050386 1.995289 13 1 0 -6.925942 2.453091 3.393877 14 1 0 -8.650687 2.321935 2.785008 15 1 0 -4.552575 -2.464607 -0.071476 16 1 0 -6.277320 -2.595764 -0.680345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378459 0.000000 3 C 2.453879 1.371336 0.000000 4 C 4.307055 4.498185 5.526754 0.000000 5 C 3.773766 3.699114 4.498185 1.371336 0.000000 6 C 4.312711 3.773766 4.307055 2.453879 1.378459 7 H 1.070604 2.137262 3.407651 3.835374 3.650138 8 H 2.095027 1.075374 2.091153 4.127775 3.438638 9 H 3.324085 3.438638 4.127775 2.091153 1.075374 10 H 5.015586 4.388305 4.967736 2.757176 2.142993 11 H 4.382148 3.650138 3.835374 3.407651 2.137262 12 H 1.073108 2.142993 2.757176 4.967736 4.388305 13 H 3.410381 2.132814 1.071094 5.948170 4.852658 14 H 2.751739 2.134966 1.073110 6.168747 5.120171 15 H 5.065588 5.120171 6.168747 1.073110 2.134966 16 H 4.350230 4.852658 5.948170 1.071094 2.132814 6 7 8 9 10 6 C 0.000000 7 H 4.382148 0.000000 8 H 3.324085 2.414511 0.000000 9 H 2.095027 3.370275 3.503981 0.000000 10 H 1.073108 4.969566 3.710837 3.062115 0.000000 11 H 1.070604 4.700994 3.370275 2.414511 1.833306 12 H 5.015586 1.833306 3.062115 3.710837 5.832310 13 H 4.350230 4.268765 2.413418 4.644332 4.866671 14 H 5.065588 3.811585 3.058043 4.551903 5.835652 15 H 2.751739 4.522609 4.551903 3.058043 2.624041 16 H 3.410381 3.752704 4.644332 2.413418 3.818233 11 12 13 14 15 11 H 0.000000 12 H 4.969566 0.000000 13 H 3.752704 3.818233 0.000000 14 H 4.522609 2.624041 1.833758 0.000000 15 H 3.811585 5.835652 6.467248 6.918454 0.000000 16 H 4.268765 4.866671 6.520041 6.467248 1.833758 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889534 -0.318494 0.988984 2 6 0 -0.951611 0.562773 1.482762 3 6 0 -1.115544 1.913698 1.652142 4 6 0 1.115544 -1.913698 -1.652142 5 6 0 0.951611 -0.562773 -1.482762 6 6 0 1.889534 0.318494 -0.988984 7 1 0 -1.678869 -1.365703 0.917109 8 1 0 0.006753 0.151689 1.745398 9 1 0 -0.006753 -0.151689 -1.745398 10 1 0 2.845314 -0.020950 -0.638523 11 1 0 1.678869 1.365703 -0.917109 12 1 0 -2.845314 0.020950 0.638523 13 1 0 -0.324311 2.524428 2.037111 14 1 0 -2.049056 2.393271 1.428242 15 1 0 2.049056 -2.393271 -1.428242 16 1 0 0.324311 -2.524428 -2.037111 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1203583 1.3656257 1.1352361 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 195.5500086605 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) 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) = -231.472681795 A.U. after 12 cycles Convg = 0.4998D-08 -V/T = 2.0022 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 0.003949738 0.000951869 -0.005120995 2 6 0.000660518 -0.001927199 0.001099043 3 6 0.003086851 -0.005133718 -0.005480484 4 6 -0.003086851 0.005133718 0.005480484 5 6 -0.000660518 0.001927199 -0.001099043 6 6 -0.003949738 -0.000951869 0.005120995 7 1 -0.000655669 -0.000135680 0.001632466 8 1 0.000273300 -0.000010573 0.000328423 9 1 -0.000273300 0.000010573 -0.000328423 10 1 0.000298837 0.000233121 -0.000707482 11 1 0.000655669 0.000135680 -0.001632466 12 1 -0.000298837 -0.000233121 0.000707482 13 1 -0.000234121 0.000158063 -0.000015134 14 1 0.000085541 0.000505892 0.000332794 15 1 -0.000085541 -0.000505892 -0.000332794 16 1 0.000234121 -0.000158063 0.000015134 ------------------------------------------------------------------- Cartesian Forces: Max 0.005480484 RMS 0.002221138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007925588 RMS 0.001040244 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00295 0.00375 0.01021 0.01058 0.01948 Eigenvalues --- 0.02077 0.02133 0.02569 0.02766 0.02838 Eigenvalues --- 0.02901 0.03153 0.03546 0.03878 0.04669 Eigenvalues --- 0.06339 0.09008 0.09162 0.10950 0.12419 Eigenvalues --- 0.12863 0.13134 0.13838 0.14619 0.15997 Eigenvalues --- 0.16020 0.17023 0.19839 0.34363 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34481 0.34595 0.34694 0.41618 0.45005 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D1 D37 D2 1 0.46305 0.28991 0.22923 -0.22923 0.21074 D40 D31 D16 D28 D23 1 -0.21074 0.20783 -0.20783 0.19276 -0.19276 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06863 0.00395 -0.00607 -0.00295 2 R2 -0.63873 0.28991 0.00000 0.00375 3 R3 0.00256 0.00201 -0.00389 0.01021 4 R4 0.00203 0.00071 0.00000 0.01058 5 R5 -0.04998 -0.00391 0.00000 0.01948 6 R6 0.00069 -0.00168 0.00086 0.02077 7 R7 0.52349 0.46305 0.00000 0.02133 8 R8 -0.00068 0.00173 -0.00009 0.02569 9 R9 -0.00034 -0.00206 0.00165 0.02766 10 R10 -0.04998 -0.00391 0.00000 0.02838 11 R11 -0.00034 -0.00206 -0.00268 0.02901 12 R12 -0.00068 0.00173 0.00000 0.03153 13 R13 0.06863 0.00395 -0.00245 0.03546 14 R14 0.00069 -0.00168 0.00000 0.03878 15 R15 0.00203 0.00071 -0.00258 0.04669 16 R16 0.00256 0.00201 0.00000 0.06339 17 A1 0.09438 -0.03871 0.00262 0.09008 18 A2 0.03178 0.00708 0.00000 0.09162 19 A3 -0.04854 -0.00424 0.00000 0.10950 20 A4 -0.12554 -0.12742 0.00062 0.12419 21 A5 0.03028 0.15792 0.00000 0.12863 22 A6 0.01583 -0.00426 0.00277 0.13134 23 A7 -0.07266 -0.00165 -0.00101 0.13838 24 A8 0.03369 -0.00208 0.00000 0.14619 25 A9 0.03906 0.00400 0.00000 0.15997 26 A10 -0.10966 -0.08561 -0.00032 0.16020 27 A11 -0.05752 -0.02126 0.00000 0.17023 28 A12 0.04260 0.02071 -0.00084 0.19839 29 A13 0.05734 -0.08719 -0.00021 0.34363 30 A14 -0.02642 0.15364 0.00000 0.34436 31 A15 0.01570 0.00056 0.00000 0.34437 32 A16 -0.10966 -0.08561 0.00000 0.34437 33 A17 -0.02642 0.15364 0.00003 0.34440 34 A18 0.05734 -0.08719 0.00000 0.34441 35 A19 0.04260 0.02071 0.00000 0.34441 36 A20 -0.05752 -0.02126 -0.00007 0.34481 37 A21 0.01570 0.00056 0.00000 0.34595 38 A22 -0.07266 -0.00165 0.00044 0.34694 39 A23 0.03906 0.00400 0.00165 0.41618 40 A24 0.03369 -0.00208 0.00052 0.45005 41 A25 0.09438 -0.03871 0.00000 0.45217 42 A26 0.03028 0.15792 0.00000 0.47172 43 A27 -0.12554 -0.12742 0.000001000.00000 44 A28 -0.04854 -0.00424 0.000001000.00000 45 A29 0.03178 0.00708 0.000001000.00000 46 A30 0.01583 -0.00426 0.000001000.00000 47 D1 0.10155 0.22923 0.000001000.00000 48 D2 0.09479 0.21074 0.000001000.00000 49 D3 -0.02980 -0.01198 0.000001000.00000 50 D4 -0.03656 -0.03048 0.000001000.00000 51 D5 0.00877 0.04706 0.000001000.00000 52 D6 0.00201 0.02856 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02336 0.09287 0.000001000.00000 55 D9 0.09329 0.14186 0.000001000.00000 56 D10 -0.09329 -0.14186 0.000001000.00000 57 D11 -0.06993 -0.04899 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02336 -0.09287 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.06993 0.04899 0.000001000.00000 62 D16 0.11415 -0.20783 0.000001000.00000 63 D17 0.01684 0.00401 0.000001000.00000 64 D18 -0.01675 0.00344 0.000001000.00000 65 D19 0.12087 -0.18935 0.000001000.00000 66 D20 0.02356 0.02249 0.000001000.00000 67 D21 -0.01003 0.02192 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.06266 -0.19276 0.000001000.00000 70 D24 0.13800 -0.11244 0.000001000.00000 71 D25 -0.13800 0.11244 0.000001000.00000 72 D26 -0.07534 -0.08032 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.06266 0.19276 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07534 0.08032 0.000001000.00000 77 D31 -0.11415 0.20783 0.000001000.00000 78 D32 -0.12087 0.18935 0.000001000.00000 79 D33 0.01675 -0.00344 0.000001000.00000 80 D34 0.01003 -0.02192 0.000001000.00000 81 D35 -0.01684 -0.00401 0.000001000.00000 82 D36 -0.02356 -0.02249 0.000001000.00000 83 D37 -0.10155 -0.22923 0.000001000.00000 84 D38 -0.00877 -0.04706 0.000001000.00000 85 D39 0.02980 0.01198 0.000001000.00000 86 D40 -0.09479 -0.21074 0.000001000.00000 87 D41 -0.00201 -0.02856 0.000001000.00000 88 D42 0.03656 0.03048 0.000001000.00000 RFO step: Lambda0=4.765569567D-03 Lambda=-2.03995143D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.654 Iteration 1 RMS(Cart)= 0.08222825 RMS(Int)= 0.00387748 Iteration 2 RMS(Cart)= 0.00395564 RMS(Int)= 0.00153780 Iteration 3 RMS(Cart)= 0.00000969 RMS(Int)= 0.00153776 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153776 ClnCor: largest displacement from symmetrization is 2.47D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60491 0.00018 0.00000 0.00046 0.00119 2.60610 R2 8.14984 -0.00396 0.00000 0.15047 0.14984 8.29969 R3 2.02315 -0.00011 0.00000 0.00025 0.00025 2.02340 R4 2.02788 -0.00004 0.00000 -0.00016 -0.00016 2.02772 R5 2.59145 0.00100 0.00000 -0.00188 -0.00243 2.58902 R6 2.03216 0.00033 0.00000 0.00098 0.00098 2.03315 R7 10.44405 -0.00793 0.00000 0.10672 0.10712 10.55117 R8 2.02407 -0.00009 0.00000 0.00022 0.00022 2.02429 R9 2.02788 0.00008 0.00000 -0.00009 -0.00009 2.02779 R10 2.59145 0.00100 0.00000 -0.00188 -0.00243 2.58902 R11 2.02788 0.00008 0.00000 -0.00009 -0.00009 2.02779 R12 2.02407 -0.00009 0.00000 0.00022 0.00022 2.02429 R13 2.60491 0.00018 0.00000 0.00046 0.00119 2.60610 R14 2.03216 0.00033 0.00000 0.00098 0.00098 2.03315 R15 2.02788 -0.00004 0.00000 -0.00016 -0.00016 2.02772 R16 2.02315 -0.00011 0.00000 0.00025 0.00025 2.02340 A1 1.01648 -0.00096 0.00000 -0.04323 -0.04028 0.97620 A2 2.11239 -0.00014 0.00000 0.00126 -0.00021 2.11218 A3 2.11856 0.00056 0.00000 -0.00145 0.00038 2.11894 A4 1.51202 0.00137 0.00000 -0.03060 -0.02971 1.48231 A5 2.19438 0.00033 0.00000 0.09593 0.09355 2.28794 A6 2.05188 -0.00040 0.00000 0.00047 0.00006 2.05194 A7 2.20521 -0.00019 0.00000 -0.00123 -0.00244 2.20277 A8 2.03697 0.00026 0.00000 0.00061 0.00124 2.03821 A9 2.04087 -0.00008 0.00000 0.00051 0.00108 2.04195 A10 0.63627 0.00001 0.00000 -0.04440 -0.04229 0.59397 A11 2.11506 0.00005 0.00000 0.00166 -0.00206 2.11300 A12 2.11586 0.00032 0.00000 -0.00191 0.00258 2.11843 A13 1.88761 0.00010 0.00000 -0.05925 -0.05703 1.83058 A14 2.13639 0.00030 0.00000 0.09663 0.09447 2.23086 A15 2.05194 -0.00037 0.00000 0.00029 -0.00046 2.05148 A16 0.63627 0.00001 0.00000 -0.04440 -0.04229 0.59397 A17 2.13639 0.00030 0.00000 0.09663 0.09447 2.23086 A18 1.88761 0.00010 0.00000 -0.05925 -0.05703 1.83058 A19 2.11586 0.00032 0.00000 -0.00191 0.00258 2.11843 A20 2.11506 0.00005 0.00000 0.00166 -0.00206 2.11300 A21 2.05194 -0.00037 0.00000 0.00029 -0.00046 2.05148 A22 2.20521 -0.00019 0.00000 -0.00123 -0.00244 2.20277 A23 2.04087 -0.00008 0.00000 0.00051 0.00108 2.04195 A24 2.03697 0.00026 0.00000 0.00061 0.00124 2.03821 A25 1.01648 -0.00096 0.00000 -0.04323 -0.04028 0.97620 A26 2.19438 0.00033 0.00000 0.09593 0.09355 2.28794 A27 1.51202 0.00137 0.00000 -0.03060 -0.02971 1.48231 A28 2.11856 0.00056 0.00000 -0.00145 0.00038 2.11894 A29 2.11239 -0.00014 0.00000 0.00126 -0.00021 2.11218 A30 2.05188 -0.00040 0.00000 0.00047 0.00006 2.05194 D1 2.07005 -0.00067 0.00000 0.12445 0.12300 2.19306 D2 -1.05313 -0.00058 0.00000 0.13093 0.12954 -0.92359 D3 -3.11252 0.00062 0.00000 0.03338 0.03327 -3.07925 D4 0.04748 0.00071 0.00000 0.03986 0.03981 0.08729 D5 0.05825 -0.00049 0.00000 0.02176 0.02100 0.07925 D6 -3.06493 -0.00040 0.00000 0.02825 0.02754 -3.03739 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.25646 -0.00006 0.00000 0.06590 0.06686 1.32332 D9 -0.87139 -0.00078 0.00000 0.05377 0.05455 -0.81683 D10 0.87139 0.00078 0.00000 -0.05377 -0.05455 0.81683 D11 -1.01375 0.00072 0.00000 0.01212 0.01231 -1.00144 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.25646 0.00006 0.00000 -0.06590 -0.06686 -1.32332 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.01375 -0.00072 0.00000 -0.01212 -0.01231 1.00144 D16 -1.76955 0.00013 0.00000 -0.13050 -0.13118 -1.90073 D17 -3.13245 0.00001 0.00000 0.02533 0.02515 -3.10730 D18 0.03745 0.00025 0.00000 0.02380 0.02265 0.06010 D19 1.35359 0.00005 0.00000 -0.13700 -0.13772 1.21587 D20 -0.00931 -0.00007 0.00000 0.01884 0.01860 0.00929 D21 -3.12259 0.00016 0.00000 0.01730 0.01610 -3.10649 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.39564 0.00018 0.00000 -0.14326 -0.14682 -1.54246 D24 1.07782 0.00005 0.00000 -0.09922 -0.10198 0.97584 D25 -1.07782 -0.00005 0.00000 0.09922 0.10198 -0.97584 D26 0.66813 0.00013 0.00000 -0.04405 -0.04484 0.62329 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.39564 -0.00018 0.00000 0.14326 0.14682 1.54246 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.66813 -0.00013 0.00000 0.04405 0.04484 -0.62329 D31 1.76955 -0.00013 0.00000 0.13050 0.13118 1.90073 D32 -1.35359 -0.00005 0.00000 0.13700 0.13772 -1.21587 D33 -0.03745 -0.00025 0.00000 -0.02380 -0.02265 -0.06010 D34 3.12259 -0.00016 0.00000 -0.01730 -0.01610 3.10649 D35 3.13245 -0.00001 0.00000 -0.02533 -0.02515 3.10730 D36 0.00931 0.00007 0.00000 -0.01884 -0.01860 -0.00929 D37 -2.07005 0.00067 0.00000 -0.12445 -0.12300 -2.19306 D38 -0.05825 0.00049 0.00000 -0.02176 -0.02100 -0.07925 D39 3.11252 -0.00062 0.00000 -0.03338 -0.03327 3.07925 D40 1.05313 0.00058 0.00000 -0.13093 -0.12954 0.92359 D41 3.06493 0.00040 0.00000 -0.02825 -0.02754 3.03739 D42 -0.04748 -0.00071 0.00000 -0.03986 -0.03981 -0.08729 Item Value Threshold Converged? Maximum Force 0.007926 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.315619 0.001800 NO RMS Displacement 0.081783 0.001200 NO Predicted change in Energy= 1.731971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.543798 -0.365877 2.338428 2 6 0 -7.579538 0.514573 2.782161 3 6 0 -7.753171 1.852618 3.019911 4 6 0 -5.450091 -1.995291 -0.306379 5 6 0 -5.623724 -0.657246 -0.068629 6 6 0 -4.659464 0.223205 0.375104 7 1 0 -8.331340 -1.410094 2.233779 8 1 0 -6.592188 0.115466 2.935146 9 1 0 -6.611074 -0.258138 -0.221614 10 1 0 -3.676040 -0.112693 0.642364 11 1 0 -4.871922 1.267421 0.479753 12 1 0 -9.527222 -0.029980 2.071168 13 1 0 -6.935540 2.468682 3.335239 14 1 0 -8.715164 2.317532 2.920469 15 1 0 -4.488098 -2.460205 -0.206937 16 1 0 -6.267722 -2.611355 -0.621707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379090 0.000000 3 C 2.451782 1.370050 0.000000 4 C 4.384177 4.513651 5.583438 0.000000 5 C 3.795478 3.650394 4.513651 1.370050 0.000000 6 C 4.392005 3.795478 4.384177 2.451782 1.379090 7 H 1.070737 2.137820 3.405521 3.885415 3.633050 8 H 2.096793 1.075895 2.091115 4.033257 3.249258 9 H 3.209493 3.249258 4.033257 2.091115 1.075895 10 H 5.160988 4.495497 5.112550 2.755276 2.143717 11 H 4.427754 3.633050 3.885415 3.405521 2.137820 12 H 1.073023 2.143717 2.755276 5.112550 4.495497 13 H 3.408057 2.130533 1.071208 5.949369 4.804020 14 H 2.751150 2.135283 1.073063 6.298705 5.228863 15 H 5.226259 5.228863 6.298705 1.073063 2.135283 16 H 4.357188 4.804020 5.949369 1.071208 2.130533 6 7 8 9 10 6 C 0.000000 7 H 4.427754 0.000000 8 H 3.209493 2.417415 0.000000 9 H 2.096793 3.211740 3.178848 0.000000 10 H 1.073023 5.087993 3.716561 3.063010 0.000000 11 H 1.070737 4.713095 3.211740 2.417415 1.833382 12 H 5.160988 1.833382 3.063010 3.716561 6.023674 13 H 4.357188 4.266893 2.411554 4.493555 4.953727 14 H 5.226259 3.809732 3.058813 4.575365 6.040573 15 H 2.751150 4.672294 4.575365 3.058813 2.625179 16 H 3.408057 3.722277 4.493555 2.411554 3.815495 11 12 13 14 15 11 H 0.000000 12 H 5.087993 0.000000 13 H 3.722277 3.815495 0.000000 14 H 4.672294 2.625179 1.833559 0.000000 15 H 3.809732 6.040573 6.544533 7.104612 0.000000 16 H 4.266893 4.953727 6.473807 6.544533 1.833559 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942167 -0.294541 0.981662 2 6 0 -0.977907 0.585909 1.425395 3 6 0 -1.151540 1.923955 1.663145 4 6 0 1.151540 -1.923955 -1.663145 5 6 0 0.977907 -0.585909 -1.425395 6 6 0 1.942167 0.294541 -0.981662 7 1 0 -1.729709 -1.338757 0.877013 8 1 0 0.009443 0.186802 1.578380 9 1 0 -0.009443 -0.186802 -1.578380 10 1 0 2.925591 -0.041356 -0.714402 11 1 0 1.729709 1.338757 -0.877013 12 1 0 -2.925591 0.041356 0.714402 13 1 0 -0.333909 2.540019 1.978473 14 1 0 -2.113533 2.388868 1.563703 15 1 0 2.113533 -2.388868 -1.563703 16 1 0 0.333909 -2.540019 -1.978473 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2008682 1.3428547 1.1126599 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 195.3006274670 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) 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) = -231.471014892 A.U. after 12 cycles Convg = 0.6463D-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 0.003910345 0.000822938 -0.004443963 2 6 0.000591054 -0.001333161 0.000422188 3 6 0.002677311 -0.004022194 -0.004210255 4 6 -0.002677311 0.004022194 0.004210255 5 6 -0.000591054 0.001333161 -0.000422188 6 6 -0.003910345 -0.000822938 0.004443963 7 1 -0.000384264 -0.000084399 0.001113239 8 1 0.000373047 -0.000048667 0.000345947 9 1 -0.000373047 0.000048667 -0.000345947 10 1 0.000229279 0.000210771 -0.000721201 11 1 0.000384264 0.000084399 -0.001113239 12 1 -0.000229279 -0.000210771 0.000721201 13 1 -0.000370064 0.000243961 0.000227359 14 1 0.000099439 0.000378535 0.000148067 15 1 -0.000099439 -0.000378535 -0.000148067 16 1 0.000370064 -0.000243961 -0.000227359 ------------------------------------------------------------------- Cartesian Forces: Max 0.004443963 RMS 0.001846051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006221001 RMS 0.000877671 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00174 0.00371 0.00899 0.00976 0.01737 Eigenvalues --- 0.01874 0.02132 0.02439 0.02491 0.02689 Eigenvalues --- 0.02758 0.02799 0.03484 0.03513 0.04352 Eigenvalues --- 0.06578 0.08803 0.09280 0.11676 0.12878 Eigenvalues --- 0.13225 0.13421 0.14322 0.15020 0.15995 Eigenvalues --- 0.16019 0.17128 0.19726 0.34362 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34481 0.34595 0.34694 0.41347 0.45017 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D23 D28 D1 D37 1 0.35272 -0.24664 0.24664 0.24075 -0.24075 D16 D31 D40 D2 D32 1 -0.23079 0.23079 -0.22078 0.22078 0.21084 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06819 0.00418 -0.00388 -0.00174 2 R2 -0.63330 0.18987 0.00000 0.00371 3 R3 0.00246 0.00189 -0.00315 0.00899 4 R4 0.00195 0.00062 0.00000 0.00976 5 R5 -0.04900 -0.00366 0.00000 0.01737 6 R6 0.00060 -0.00028 -0.00129 0.01874 7 R7 0.52452 0.35272 0.00000 0.02132 8 R8 -0.00079 0.00167 0.00064 0.02439 9 R9 -0.00043 -0.00190 0.00000 0.02491 10 R10 -0.04900 -0.00366 -0.00143 0.02689 11 R11 -0.00043 -0.00190 0.00000 0.02758 12 R12 -0.00079 0.00167 -0.00346 0.02799 13 R13 0.06819 0.00418 -0.00205 0.03484 14 R14 0.00060 -0.00028 0.00000 0.03513 15 R15 0.00195 0.00062 -0.00260 0.04352 16 R16 0.00246 0.00189 0.00000 0.06578 17 A1 0.09608 -0.04316 0.00263 0.08803 18 A2 0.03481 0.00634 0.00000 0.09280 19 A3 -0.05499 -0.00308 0.00000 0.11676 20 A4 -0.11798 -0.11386 0.00104 0.12878 21 A5 0.03007 0.15946 0.00201 0.13225 22 A6 0.01965 -0.00408 0.00000 0.13421 23 A7 -0.07386 -0.00001 -0.00036 0.14322 24 A8 0.03465 -0.00171 0.00000 0.15020 25 A9 0.03927 0.00212 0.00000 0.15995 26 A10 -0.11512 -0.09009 -0.00034 0.16019 27 A11 -0.05846 -0.02173 0.00000 0.17128 28 A12 0.04761 0.02189 -0.00090 0.19726 29 A13 0.06313 -0.07520 -0.00022 0.34362 30 A14 -0.03675 0.15264 0.00001 0.34436 31 A15 0.01155 -0.00031 0.00000 0.34437 32 A16 -0.11512 -0.09009 0.00000 0.34437 33 A17 -0.03675 0.15264 0.00003 0.34440 34 A18 0.06313 -0.07520 0.00000 0.34441 35 A19 0.04761 0.02189 0.00000 0.34441 36 A20 -0.05846 -0.02173 -0.00013 0.34481 37 A21 0.01155 -0.00031 0.00000 0.34595 38 A22 -0.07386 -0.00001 0.00055 0.34694 39 A23 0.03927 0.00212 0.00135 0.41347 40 A24 0.03465 -0.00171 0.00070 0.45017 41 A25 0.09608 -0.04316 0.00000 0.45217 42 A26 0.03007 0.15946 0.00000 0.47172 43 A27 -0.11798 -0.11386 0.000001000.00000 44 A28 -0.05499 -0.00308 0.000001000.00000 45 A29 0.03481 0.00634 0.000001000.00000 46 A30 0.01965 -0.00408 0.000001000.00000 47 D1 0.09483 0.24075 0.000001000.00000 48 D2 0.09126 0.22078 0.000001000.00000 49 D3 -0.03252 -0.00418 0.000001000.00000 50 D4 -0.03610 -0.02415 0.000001000.00000 51 D5 0.00491 0.05407 0.000001000.00000 52 D6 0.00134 0.03410 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02188 0.11188 0.000001000.00000 55 D9 0.09616 0.15681 0.000001000.00000 56 D10 -0.09616 -0.15681 0.000001000.00000 57 D11 -0.07428 -0.04493 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02188 -0.11188 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.07428 0.04493 0.000001000.00000 62 D16 0.12092 -0.23079 0.000001000.00000 63 D17 0.01783 0.00098 0.000001000.00000 64 D18 -0.01490 0.00793 0.000001000.00000 65 D19 0.12443 -0.21084 0.000001000.00000 66 D20 0.02135 0.02094 0.000001000.00000 67 D21 -0.01138 0.02789 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.06105 -0.24664 0.000001000.00000 70 D24 0.13491 -0.14076 0.000001000.00000 71 D25 -0.13491 0.14076 0.000001000.00000 72 D26 -0.07386 -0.10588 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.06105 0.24664 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07386 0.10588 0.000001000.00000 77 D31 -0.12092 0.23079 0.000001000.00000 78 D32 -0.12443 0.21084 0.000001000.00000 79 D33 0.01490 -0.00793 0.000001000.00000 80 D34 0.01138 -0.02789 0.000001000.00000 81 D35 -0.01783 -0.00098 0.000001000.00000 82 D36 -0.02135 -0.02094 0.000001000.00000 83 D37 -0.09483 -0.24075 0.000001000.00000 84 D38 -0.00491 -0.05407 0.000001000.00000 85 D39 0.03252 0.00418 0.000001000.00000 86 D40 -0.09126 -0.22078 0.000001000.00000 87 D41 -0.00134 -0.03410 0.000001000.00000 88 D42 0.03610 0.02415 0.000001000.00000 RFO step: Lambda0=3.109091645D-03 Lambda=-1.86990925D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.09836766 RMS(Int)= 0.00641381 Iteration 2 RMS(Cart)= 0.00615275 RMS(Int)= 0.00304224 Iteration 3 RMS(Cart)= 0.00002633 RMS(Int)= 0.00304218 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00304218 ClnCor: largest displacement from symmetrization is 1.98D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60610 0.00028 0.00000 0.00088 0.00215 2.60826 R2 8.29969 -0.00439 0.00000 0.07216 0.07130 8.37098 R3 2.02340 -0.00010 0.00000 0.00040 0.00040 2.02380 R4 2.02772 -0.00004 0.00000 -0.00015 -0.00015 2.02757 R5 2.58902 0.00084 0.00000 -0.00213 -0.00326 2.58576 R6 2.03315 0.00041 0.00000 0.00226 0.00226 2.03540 R7 10.55117 -0.00622 0.00000 0.05717 0.05777 10.60894 R8 2.02429 -0.00008 0.00000 0.00040 0.00040 2.02469 R9 2.02779 0.00006 0.00000 -0.00019 -0.00019 2.02760 R10 2.58902 0.00084 0.00000 -0.00213 -0.00326 2.58576 R11 2.02779 0.00006 0.00000 -0.00019 -0.00019 2.02760 R12 2.02429 -0.00008 0.00000 0.00040 0.00040 2.02469 R13 2.60610 0.00028 0.00000 0.00088 0.00215 2.60826 R14 2.03315 0.00041 0.00000 0.00226 0.00226 2.03540 R15 2.02772 -0.00004 0.00000 -0.00015 -0.00015 2.02757 R16 2.02340 -0.00010 0.00000 0.00040 0.00040 2.02380 A1 0.97620 -0.00073 0.00000 -0.05396 -0.04788 0.92832 A2 2.11218 -0.00014 0.00000 0.00300 0.00083 2.11302 A3 2.11894 0.00048 0.00000 -0.00325 -0.00022 2.11872 A4 1.48231 0.00088 0.00000 -0.03657 -0.03499 1.44732 A5 2.28794 0.00038 0.00000 0.11703 0.11220 2.40014 A6 2.05194 -0.00033 0.00000 0.00032 -0.00054 2.05140 A7 2.20277 -0.00009 0.00000 0.00065 -0.00152 2.20125 A8 2.03821 0.00022 0.00000 0.00047 0.00162 2.03983 A9 2.04195 -0.00013 0.00000 -0.00118 -0.00017 2.04178 A10 0.59397 -0.00015 0.00000 -0.06271 -0.05794 0.53604 A11 2.11300 0.00019 0.00000 0.00198 -0.00456 2.10844 A12 2.11843 0.00021 0.00000 -0.00311 0.00612 2.12456 A13 1.83058 0.00036 0.00000 -0.05639 -0.05331 1.77727 A14 2.23086 0.00012 0.00000 0.11590 0.11004 2.34090 A15 2.05148 -0.00041 0.00000 0.00098 -0.00167 2.04980 A16 0.59397 -0.00015 0.00000 -0.06271 -0.05794 0.53604 A17 2.23086 0.00012 0.00000 0.11590 0.11004 2.34090 A18 1.83058 0.00036 0.00000 -0.05639 -0.05331 1.77727 A19 2.11843 0.00021 0.00000 -0.00311 0.00612 2.12456 A20 2.11300 0.00019 0.00000 0.00198 -0.00456 2.10844 A21 2.05148 -0.00041 0.00000 0.00098 -0.00167 2.04980 A22 2.20277 -0.00009 0.00000 0.00065 -0.00152 2.20125 A23 2.04195 -0.00013 0.00000 -0.00118 -0.00017 2.04178 A24 2.03821 0.00022 0.00000 0.00047 0.00162 2.03983 A25 0.97620 -0.00073 0.00000 -0.05396 -0.04788 0.92832 A26 2.28794 0.00038 0.00000 0.11703 0.11220 2.40014 A27 1.48231 0.00088 0.00000 -0.03657 -0.03499 1.44732 A28 2.11894 0.00048 0.00000 -0.00325 -0.00022 2.11872 A29 2.11218 -0.00014 0.00000 0.00300 0.00083 2.11302 A30 2.05194 -0.00033 0.00000 0.00032 -0.00054 2.05140 D1 2.19306 -0.00035 0.00000 0.16750 0.16394 2.35700 D2 -0.92359 -0.00036 0.00000 0.17085 0.16765 -0.75594 D3 -3.07925 0.00043 0.00000 0.04225 0.04169 -3.03756 D4 0.08729 0.00042 0.00000 0.04560 0.04540 0.13268 D5 0.07925 -0.00041 0.00000 0.03687 0.03513 0.11438 D6 -3.03739 -0.00041 0.00000 0.04021 0.03883 -2.99856 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.32332 0.00004 0.00000 0.09974 0.10079 1.42411 D9 -0.81683 -0.00053 0.00000 0.08208 0.08266 -0.73417 D10 0.81683 0.00053 0.00000 -0.08208 -0.08266 0.73417 D11 -1.00144 0.00056 0.00000 0.01766 0.01813 -0.98332 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.32332 -0.00004 0.00000 -0.09974 -0.10079 -1.42411 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.00144 -0.00056 0.00000 -0.01766 -0.01813 0.98332 D16 -1.90073 0.00013 0.00000 -0.17669 -0.17766 -2.07839 D17 -3.10730 -0.00010 0.00000 0.02440 0.02420 -3.08311 D18 0.06010 0.00006 0.00000 0.03152 0.02895 0.08906 D19 1.21587 0.00014 0.00000 -0.18002 -0.18135 1.03452 D20 0.00929 -0.00009 0.00000 0.02107 0.02051 0.02980 D21 -3.10649 0.00007 0.00000 0.02818 0.02527 -3.08122 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.54246 0.00012 0.00000 -0.22122 -0.22787 -1.77033 D24 0.97584 0.00010 0.00000 -0.13719 -0.14178 0.83406 D25 -0.97584 -0.00010 0.00000 0.13719 0.14178 -0.83406 D26 0.62329 0.00002 0.00000 -0.08403 -0.08609 0.53720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.54246 -0.00012 0.00000 0.22122 0.22787 1.77033 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.62329 -0.00002 0.00000 0.08403 0.08609 -0.53720 D31 1.90073 -0.00013 0.00000 0.17669 0.17766 2.07839 D32 -1.21587 -0.00014 0.00000 0.18002 0.18135 -1.03452 D33 -0.06010 -0.00006 0.00000 -0.03152 -0.02895 -0.08906 D34 3.10649 -0.00007 0.00000 -0.02818 -0.02527 3.08122 D35 3.10730 0.00010 0.00000 -0.02440 -0.02420 3.08311 D36 -0.00929 0.00009 0.00000 -0.02107 -0.02051 -0.02980 D37 -2.19306 0.00035 0.00000 -0.16750 -0.16394 -2.35700 D38 -0.07925 0.00041 0.00000 -0.03687 -0.03513 -0.11438 D39 3.07925 -0.00043 0.00000 -0.04225 -0.04169 3.03756 D40 0.92359 0.00036 0.00000 -0.17085 -0.16765 0.75594 D41 3.03739 0.00041 0.00000 -0.04021 -0.03883 2.99856 D42 -0.08729 -0.00042 0.00000 -0.04560 -0.04540 -0.13268 Item Value Threshold Converged? Maximum Force 0.006221 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.432780 0.001800 NO RMS Displacement 0.099147 0.001200 NO Predicted change in Energy= 1.119946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.583033 -0.343088 2.308518 2 6 0 -7.596818 0.543830 2.690344 3 6 0 -7.778611 1.859337 3.020045 4 6 0 -5.424651 -2.002010 -0.306513 5 6 0 -5.606444 -0.686503 0.023188 6 6 0 -4.620229 0.200415 0.405014 7 1 0 -8.365187 -1.380893 2.158756 8 1 0 -6.586384 0.171144 2.706129 9 1 0 -6.616878 -0.313816 0.007403 10 1 0 -3.611113 -0.123715 0.571857 11 1 0 -4.838075 1.238221 0.554776 12 1 0 -9.592149 -0.018958 2.141675 13 1 0 -6.942378 2.487004 3.253899 14 1 0 -8.756957 2.295487 3.082147 15 1 0 -4.446305 -2.438160 -0.368615 16 1 0 -6.260884 -2.629677 -0.540367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380230 0.000000 3 C 2.450314 1.368324 0.000000 4 C 4.423324 4.492301 5.614011 0.000000 5 C 3.768389 3.548103 4.492301 1.368324 0.000000 6 C 4.429734 3.768389 4.423324 2.450314 1.380230 7 H 1.070946 2.139518 3.403672 3.887170 3.557175 8 H 2.099795 1.077089 2.090442 3.892073 2.982283 9 H 3.026839 2.982283 3.892073 2.090442 1.077089 10 H 5.271063 4.562833 5.224381 2.754713 2.144554 11 H 4.427286 3.557175 3.887170 3.403672 2.139518 12 H 1.072945 2.144554 2.754713 5.224381 4.562833 13 H 3.405131 2.126455 1.071419 5.927165 4.721585 14 H 2.755146 2.137226 1.072960 6.407478 5.308035 15 H 5.354334 5.308035 6.407478 1.072960 2.137226 16 H 4.328628 4.721585 5.927165 1.071419 2.126455 6 7 8 9 10 6 C 0.000000 7 H 4.427286 0.000000 8 H 3.026839 2.423340 0.000000 9 H 2.099795 2.970447 2.742123 0.000000 10 H 1.072945 5.167201 3.673458 3.064208 0.000000 11 H 1.070946 4.676861 2.970447 2.423340 1.833192 12 H 5.271063 1.833192 3.064208 3.673458 6.184504 13 H 4.328628 4.264312 2.406241 4.300033 5.010642 14 H 5.354334 3.810762 3.060329 4.565354 6.215610 15 H 2.755146 4.781533 4.565354 3.060329 2.634139 16 H 3.405131 3.643188 4.300033 2.406241 3.812896 11 12 13 14 15 11 H 0.000000 12 H 5.167201 0.000000 13 H 3.643188 3.812896 0.000000 14 H 4.781533 2.634139 1.832723 0.000000 15 H 3.810762 6.215610 6.603805 7.273026 0.000000 16 H 4.264312 5.010642 6.406350 6.603805 1.832723 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.981402 -0.271751 0.951752 2 6 0 -0.995187 0.615167 1.333578 3 6 0 -1.176980 1.930673 1.663279 4 6 0 1.176980 -1.930673 -1.663279 5 6 0 0.995187 -0.615167 -1.333578 6 6 0 1.981402 0.271751 -0.951752 7 1 0 -1.763556 -1.309557 0.801990 8 1 0 0.015247 0.242480 1.349363 9 1 0 -0.015247 -0.242480 -1.349363 10 1 0 2.990518 -0.052378 -0.784909 11 1 0 1.763556 1.309557 -0.801990 12 1 0 -2.990518 0.052378 0.784909 13 1 0 -0.340747 2.558341 1.897133 14 1 0 -2.155326 2.366824 1.725381 15 1 0 2.155326 -2.366824 -1.725381 16 1 0 0.340747 -2.558341 -1.897133 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3336540 1.3442684 1.1061441 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 195.7811857516 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) 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) = -231.469875343 A.U. after 12 cycles Convg = 0.8790D-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 0.004331964 0.000767485 -0.004269826 2 6 0.000015021 -0.000691274 0.000326346 3 6 0.002700546 -0.002906363 -0.002729509 4 6 -0.002700546 0.002906363 0.002729509 5 6 -0.000015021 0.000691274 -0.000326346 6 6 -0.004331964 -0.000767485 0.004269826 7 1 -0.000127343 -0.000031072 0.000836951 8 1 0.000429116 -0.000129576 0.000629050 9 1 -0.000429116 0.000129576 -0.000629050 10 1 0.000144793 0.000207701 -0.000763783 11 1 0.000127343 0.000031072 -0.000836951 12 1 -0.000144793 -0.000207701 0.000763783 13 1 -0.000493736 0.000439948 0.000375763 14 1 -0.000018922 0.000051419 -0.000259448 15 1 0.000018922 -0.000051419 0.000259448 16 1 0.000493736 -0.000439948 -0.000375763 ------------------------------------------------------------------- Cartesian Forces: Max 0.004331964 RMS 0.001632632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004847634 RMS 0.000753399 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00002 0.00370 0.00767 0.00861 0.01432 Eigenvalues --- 0.01597 0.02006 0.02136 0.02227 0.02363 Eigenvalues --- 0.02536 0.02696 0.02944 0.03551 0.04013 Eigenvalues --- 0.06997 0.08674 0.09829 0.12672 0.13357 Eigenvalues --- 0.13651 0.14245 0.14868 0.15564 0.15994 Eigenvalues --- 0.16018 0.17391 0.19598 0.34362 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34481 0.34595 0.34695 0.41044 0.45039 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D28 D23 D31 D16 D1 1 -0.31407 0.31407 -0.24438 0.24438 -0.24142 D37 R7 D32 D19 D2 1 0.24142 -0.22404 -0.21819 0.21819 -0.21525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06752 -0.00430 0.00234 0.00002 2 R2 -0.62622 -0.02549 0.00000 0.00370 3 R3 0.00235 -0.00173 -0.00230 0.00767 4 R4 0.00185 -0.00053 0.00000 0.00861 5 R5 -0.04636 0.00424 0.00000 0.01432 6 R6 0.00048 -0.00118 -0.00166 0.01597 7 R7 0.52776 -0.22404 0.00000 0.02006 8 R8 -0.00091 -0.00173 0.00000 0.02136 9 R9 -0.00053 0.00178 0.00130 0.02227 10 R10 -0.04636 0.00424 0.00000 0.02363 11 R11 -0.00053 0.00178 -0.00126 0.02536 12 R12 -0.00091 -0.00173 -0.00347 0.02696 13 R13 0.06752 -0.00430 0.00000 0.02944 14 R14 0.00048 -0.00118 -0.00171 0.03551 15 R15 0.00185 -0.00053 -0.00289 0.04013 16 R16 0.00235 -0.00173 0.00000 0.06997 17 A1 0.09883 0.03487 0.00267 0.08674 18 A2 0.03922 -0.00542 0.00000 0.09829 19 A3 -0.06328 0.00223 0.00000 0.12672 20 A4 -0.10792 0.09778 0.00071 0.13357 21 A5 0.02945 -0.14668 -0.00070 0.13651 22 A6 0.02375 0.00370 0.00000 0.14245 23 A7 -0.07540 -0.00355 0.00058 0.14868 24 A8 0.03563 0.00180 0.00000 0.15564 25 A9 0.03972 0.00114 0.00000 0.15994 26 A10 -0.12209 0.08914 -0.00041 0.16018 27 A11 -0.05948 0.02256 0.00000 0.17391 28 A12 0.05337 -0.02367 -0.00026 0.19598 29 A13 0.06988 0.05080 -0.00021 0.34362 30 A14 -0.05074 -0.13146 0.00006 0.34436 31 A15 0.00687 0.00163 0.00000 0.34437 32 A16 -0.12209 0.08914 0.00000 0.34437 33 A17 -0.05074 -0.13146 0.00003 0.34440 34 A18 0.06988 0.05080 0.00000 0.34441 35 A19 0.05337 -0.02367 0.00000 0.34441 36 A20 -0.05948 0.02256 -0.00022 0.34481 37 A21 0.00687 0.00163 0.00000 0.34595 38 A22 -0.07540 -0.00355 0.00059 0.34695 39 A23 0.03972 0.00114 0.00060 0.41044 40 A24 0.03563 0.00180 0.00059 0.45039 41 A25 0.09883 0.03487 0.00000 0.45217 42 A26 0.02945 -0.14668 0.00000 0.47172 43 A27 -0.10792 0.09778 0.000001000.00000 44 A28 -0.06328 0.00223 0.000001000.00000 45 A29 0.03922 -0.00542 0.000001000.00000 46 A30 0.02375 0.00370 0.000001000.00000 47 D1 0.08401 -0.24142 0.000001000.00000 48 D2 0.08506 -0.21525 0.000001000.00000 49 D3 -0.03740 -0.00300 0.000001000.00000 50 D4 -0.03635 0.02318 0.000001000.00000 51 D5 -0.00121 -0.06161 0.000001000.00000 52 D6 -0.00016 -0.03544 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02035 -0.12548 0.000001000.00000 55 D9 0.09824 -0.16677 0.000001000.00000 56 D10 -0.09824 0.16677 0.000001000.00000 57 D11 -0.07789 0.04128 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02035 0.12548 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.07789 -0.04128 0.000001000.00000 62 D16 0.12726 0.24438 0.000001000.00000 63 D17 0.01820 0.00533 0.000001000.00000 64 D18 -0.01196 -0.01529 0.000001000.00000 65 D19 0.12614 0.21819 0.000001000.00000 66 D20 0.01708 -0.02086 0.000001000.00000 67 D21 -0.01307 -0.04148 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.06106 0.31407 0.000001000.00000 70 D24 0.13163 0.16436 0.000001000.00000 71 D25 -0.13163 -0.16436 0.000001000.00000 72 D26 -0.07058 0.14971 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.06106 -0.31407 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07058 -0.14971 0.000001000.00000 77 D31 -0.12726 -0.24438 0.000001000.00000 78 D32 -0.12614 -0.21819 0.000001000.00000 79 D33 0.01196 0.01529 0.000001000.00000 80 D34 0.01307 0.04148 0.000001000.00000 81 D35 -0.01820 -0.00533 0.000001000.00000 82 D36 -0.01708 0.02086 0.000001000.00000 83 D37 -0.08401 0.24142 0.000001000.00000 84 D38 0.00121 0.06161 0.000001000.00000 85 D39 0.03740 0.00300 0.000001000.00000 86 D40 -0.08506 0.21525 0.000001000.00000 87 D41 0.00016 0.03544 0.000001000.00000 88 D42 0.03635 -0.02318 0.000001000.00000 RFO step: Lambda0=2.344789764D-03 Lambda=-1.64905867D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.09979195 RMS(Int)= 0.01218436 Iteration 2 RMS(Cart)= 0.01026217 RMS(Int)= 0.00444101 Iteration 3 RMS(Cart)= 0.00012416 RMS(Int)= 0.00443928 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00443928 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60826 0.00023 0.00000 0.00139 0.00328 2.61153 R2 8.37098 -0.00485 0.00000 -0.08842 -0.08937 8.28162 R3 2.02380 -0.00011 0.00000 0.00060 0.00060 2.02439 R4 2.02757 -0.00005 0.00000 -0.00004 -0.00004 2.02753 R5 2.58576 0.00042 0.00000 -0.00334 -0.00480 2.58095 R6 2.03540 0.00046 0.00000 0.00326 0.00326 2.03866 R7 10.60894 -0.00432 0.00000 0.02122 0.02174 10.63069 R8 2.02469 -0.00005 0.00000 0.00087 0.00087 2.02556 R9 2.02760 0.00002 0.00000 -0.00060 -0.00060 2.02701 R10 2.58576 0.00042 0.00000 -0.00334 -0.00480 2.58095 R11 2.02760 0.00002 0.00000 -0.00060 -0.00060 2.02701 R12 2.02469 -0.00005 0.00000 0.00087 0.00087 2.02556 R13 2.60826 0.00023 0.00000 0.00139 0.00328 2.61153 R14 2.03540 0.00046 0.00000 0.00326 0.00326 2.03866 R15 2.02757 -0.00005 0.00000 -0.00004 -0.00004 2.02753 R16 2.02380 -0.00011 0.00000 0.00060 0.00060 2.02439 A1 0.92832 -0.00025 0.00000 -0.04363 -0.03513 0.89319 A2 2.11302 -0.00011 0.00000 0.00471 0.00275 2.11577 A3 2.11872 0.00030 0.00000 -0.00467 -0.00254 2.11618 A4 1.44732 0.00044 0.00000 -0.04839 -0.04576 1.40155 A5 2.40014 0.00028 0.00000 0.11989 0.11345 2.51359 A6 2.05140 -0.00018 0.00000 -0.00014 -0.00034 2.05105 A7 2.20125 0.00029 0.00000 0.00572 0.00229 2.20354 A8 2.03983 0.00007 0.00000 -0.00081 0.00094 2.04077 A9 2.04178 -0.00036 0.00000 -0.00462 -0.00302 2.03875 A10 0.53604 -0.00014 0.00000 -0.07657 -0.06964 0.46639 A11 2.10844 0.00051 0.00000 -0.00261 -0.01081 2.09763 A12 2.12456 -0.00018 0.00000 0.00011 0.01328 2.13784 A13 1.77727 0.00071 0.00000 -0.03423 -0.03194 1.74533 A14 2.34090 -0.00039 0.00000 0.10817 0.09677 2.43768 A15 2.04980 -0.00033 0.00000 0.00185 -0.00324 2.04657 A16 0.53604 -0.00014 0.00000 -0.07657 -0.06964 0.46639 A17 2.34090 -0.00039 0.00000 0.10817 0.09677 2.43768 A18 1.77727 0.00071 0.00000 -0.03423 -0.03194 1.74533 A19 2.12456 -0.00018 0.00000 0.00011 0.01328 2.13784 A20 2.10844 0.00051 0.00000 -0.00261 -0.01081 2.09763 A21 2.04980 -0.00033 0.00000 0.00185 -0.00324 2.04657 A22 2.20125 0.00029 0.00000 0.00572 0.00229 2.20354 A23 2.04178 -0.00036 0.00000 -0.00462 -0.00302 2.03875 A24 2.03983 0.00007 0.00000 -0.00081 0.00094 2.04077 A25 0.92832 -0.00025 0.00000 -0.04363 -0.03513 0.89319 A26 2.40014 0.00028 0.00000 0.11989 0.11345 2.51359 A27 1.44732 0.00044 0.00000 -0.04839 -0.04576 1.40155 A28 2.11872 0.00030 0.00000 -0.00467 -0.00254 2.11618 A29 2.11302 -0.00011 0.00000 0.00471 0.00275 2.11577 A30 2.05140 -0.00018 0.00000 -0.00014 -0.00034 2.05105 D1 2.35700 -0.00028 0.00000 0.19867 0.19173 2.54872 D2 -0.75594 -0.00039 0.00000 0.18643 0.18039 -0.57555 D3 -3.03756 0.00036 0.00000 0.04123 0.03985 -2.99771 D4 0.13268 0.00026 0.00000 0.02898 0.02852 0.16120 D5 0.11438 -0.00045 0.00000 0.05315 0.05012 0.16450 D6 -2.99856 -0.00055 0.00000 0.04090 0.03879 -2.95977 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.42411 -0.00007 0.00000 0.12214 0.12171 1.54582 D9 -0.73417 -0.00048 0.00000 0.11255 0.11190 -0.62227 D10 0.73417 0.00048 0.00000 -0.11255 -0.11190 0.62227 D11 -0.98332 0.00041 0.00000 0.00959 0.00981 -0.97350 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.42411 0.00007 0.00000 -0.12214 -0.12171 -1.54582 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.98332 -0.00041 0.00000 -0.00959 -0.00981 0.97350 D16 -2.07839 0.00031 0.00000 -0.20731 -0.20885 -2.28724 D17 -3.08311 -0.00012 0.00000 0.01299 0.01268 -3.07043 D18 0.08906 -0.00012 0.00000 0.03889 0.03491 0.12396 D19 1.03452 0.00041 0.00000 -0.19500 -0.19748 0.83704 D20 0.02980 -0.00001 0.00000 0.02530 0.02406 0.05386 D21 -3.08122 -0.00002 0.00000 0.05121 0.04629 -3.03493 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.77033 0.00013 0.00000 -0.30855 -0.31710 -2.08743 D24 0.83406 0.00013 0.00000 -0.16051 -0.16624 0.66782 D25 -0.83406 -0.00013 0.00000 0.16051 0.16624 -0.66782 D26 0.53720 0.00000 0.00000 -0.14803 -0.15086 0.38634 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.77033 -0.00013 0.00000 0.30855 0.31710 2.08743 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.53720 0.00000 0.00000 0.14803 0.15086 -0.38634 D31 2.07839 -0.00031 0.00000 0.20731 0.20885 2.28724 D32 -1.03452 -0.00041 0.00000 0.19500 0.19748 -0.83704 D33 -0.08906 0.00012 0.00000 -0.03889 -0.03491 -0.12396 D34 3.08122 0.00002 0.00000 -0.05121 -0.04629 3.03493 D35 3.08311 0.00012 0.00000 -0.01299 -0.01268 3.07043 D36 -0.02980 0.00001 0.00000 -0.02530 -0.02406 -0.05386 D37 -2.35700 0.00028 0.00000 -0.19867 -0.19173 -2.54872 D38 -0.11438 0.00045 0.00000 -0.05315 -0.05012 -0.16450 D39 3.03756 -0.00036 0.00000 -0.04123 -0.03985 2.99771 D40 0.75594 0.00039 0.00000 -0.18643 -0.18039 0.57555 D41 2.99856 0.00055 0.00000 -0.04090 -0.03879 2.95977 D42 -0.13268 -0.00026 0.00000 -0.02898 -0.02852 -0.16120 Item Value Threshold Converged? Maximum Force 0.004848 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.462626 0.001800 NO RMS Displacement 0.106663 0.001200 NO Predicted change in Energy= 9.637217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.585575 -0.321907 2.252664 2 6 0 -7.597130 0.587849 2.576927 3 6 0 -7.789048 1.868154 3.012069 4 6 0 -5.414214 -2.010827 -0.298537 5 6 0 -5.606132 -0.730522 0.136605 6 6 0 -4.617687 0.179234 0.460868 7 1 0 -8.350942 -1.346209 2.044444 8 1 0 -6.575483 0.261183 2.461318 9 1 0 -6.627779 -0.403856 0.252214 10 1 0 -3.589202 -0.118014 0.531775 11 1 0 -4.852320 1.203537 0.669088 12 1 0 -9.614060 -0.024659 2.181757 13 1 0 -6.948999 2.513820 3.174429 14 1 0 -8.760271 2.256325 3.250012 15 1 0 -4.442991 -2.398997 -0.536480 16 1 0 -6.254263 -2.656493 -0.460897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381964 0.000000 3 C 2.451024 1.365783 0.000000 4 C 4.406654 4.448205 5.625517 0.000000 5 C 3.677193 3.414286 4.448205 1.365783 0.000000 6 C 4.382443 3.677193 4.406654 2.451024 1.381964 7 H 1.071262 2.142977 3.403550 3.815186 3.398956 8 H 2.103331 1.078814 2.087684 3.758640 2.706919 9 H 2.800264 2.706919 3.758640 2.087684 1.078814 10 H 5.288361 4.554599 5.266443 2.757323 2.144605 11 H 4.332653 3.398956 3.815186 3.403550 2.142977 12 H 1.072924 2.144605 2.757323 5.266443 4.554599 13 H 3.401380 2.118124 1.071881 5.906732 4.642997 14 H 2.769928 2.142370 1.072645 6.480500 5.344450 15 H 5.408754 5.344450 6.480500 1.072645 2.142370 16 H 4.271852 4.642997 5.906732 1.071881 2.118124 6 7 8 9 10 6 C 0.000000 7 H 4.332653 0.000000 8 H 2.800264 2.430997 0.000000 9 H 2.103331 2.658835 2.307629 0.000000 10 H 1.072924 5.144977 3.575583 3.064769 0.000000 11 H 1.071262 4.542374 2.658835 2.430997 1.833253 12 H 5.288361 1.833253 3.064769 3.575583 6.247404 13 H 4.271852 4.259359 2.392157 4.141902 5.019801 14 H 5.408754 3.820889 3.062014 4.539920 6.306048 15 H 2.769928 4.800167 4.539920 3.062014 2.659514 16 H 3.401380 3.519892 4.141902 2.392157 3.812063 11 12 13 14 15 11 H 0.000000 12 H 5.144977 0.000000 13 H 3.519892 3.812063 0.000000 14 H 4.800167 2.659514 1.831044 0.000000 15 H 3.820889 6.306048 6.647307 7.392459 0.000000 16 H 4.259359 5.019801 6.358490 6.647307 1.831044 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983944 -0.250571 0.895898 2 6 0 -0.995499 0.659185 1.220161 3 6 0 -1.187417 1.939490 1.655303 4 6 0 1.187417 -1.939490 -1.655303 5 6 0 0.995499 -0.659185 -1.220161 6 6 0 1.983944 0.250571 -0.895898 7 1 0 -1.749311 -1.274873 0.687678 8 1 0 0.026148 0.332519 1.104552 9 1 0 -0.026148 -0.332519 -1.104552 10 1 0 3.012429 -0.046677 -0.824991 11 1 0 1.749311 1.274873 -0.687678 12 1 0 -3.012429 0.046677 0.824991 13 1 0 -0.347368 2.585157 1.817663 14 1 0 -2.158640 2.327661 1.893246 15 1 0 2.158640 -2.327661 -1.893246 16 1 0 0.347368 -2.585157 -1.817663 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5315123 1.3711770 1.1193381 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 197.0809063572 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.468462850 A.U. after 12 cycles Convg = 0.9950D-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 0.005086461 0.001444375 -0.005114458 2 6 -0.000967683 -0.001022801 0.002126130 3 6 0.003829689 -0.001577383 -0.000816481 4 6 -0.003829689 0.001577383 0.000816481 5 6 0.000967683 0.001022801 -0.002126130 6 6 -0.005086461 -0.001444375 0.005114458 7 1 0.000055488 -0.000006891 0.001326984 8 1 0.000121415 -0.000093037 0.001545424 9 1 -0.000121415 0.000093037 -0.001545424 10 1 0.000089012 0.000392714 -0.000773011 11 1 -0.000055488 0.000006891 -0.001326984 12 1 -0.000089012 -0.000392714 0.000773011 13 1 -0.000889817 0.000969942 0.000405887 14 1 -0.000555662 -0.000465870 -0.001341467 15 1 0.000555662 0.000465870 0.001341467 16 1 0.000889817 -0.000969942 -0.000405887 ------------------------------------------------------------------- Cartesian Forces: Max 0.005114458 RMS 0.001910479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004659274 RMS 0.000842986 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00221 0.00372 0.00637 0.00723 0.01119 Eigenvalues --- 0.01370 0.01590 0.02011 0.02025 0.02134 Eigenvalues --- 0.02325 0.02358 0.02601 0.03756 0.03797 Eigenvalues --- 0.07420 0.08630 0.11230 0.13816 0.14085 Eigenvalues --- 0.14232 0.15117 0.15361 0.15997 0.16023 Eigenvalues --- 0.16124 0.17994 0.19519 0.34361 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34481 0.34595 0.34695 0.40867 0.45122 Eigenvalues --- 0.45217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D23 D28 D16 D31 D1 1 0.37174 -0.37174 0.23413 -0.23413 -0.22286 D37 D26 D30 D32 D19 1 0.22286 0.21309 -0.21309 -0.18900 0.18900 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05423 -0.00305 0.00276 0.00221 2 R2 -0.69513 0.17177 0.00000 0.00372 3 R3 0.00398 -0.00110 -0.00128 0.00637 4 R4 0.00334 -0.00046 0.00000 0.00723 5 R5 -0.03157 0.00587 0.00000 0.01119 6 R6 0.00130 -0.00057 -0.00229 0.01370 7 R7 0.44369 -0.17052 0.00000 0.01590 8 R8 0.00033 -0.00171 0.00139 0.02011 9 R9 0.00072 0.00159 0.00000 0.02025 10 R10 -0.03157 0.00587 0.00000 0.02134 11 R11 0.00072 0.00159 -0.00011 0.02325 12 R12 0.00033 -0.00171 0.00000 0.02358 13 R13 0.05423 -0.00305 -0.00269 0.02601 14 R14 0.00130 -0.00057 -0.00328 0.03756 15 R15 0.00334 -0.00046 -0.00250 0.03797 16 R16 0.00398 -0.00110 0.00000 0.07420 17 A1 0.10011 0.00406 0.00280 0.08630 18 A2 0.04214 -0.00388 0.00000 0.11230 19 A3 -0.07047 0.00181 0.00000 0.13816 20 A4 -0.10111 0.08931 -0.00208 0.14085 21 A5 0.02613 -0.11997 -0.00026 0.14232 22 A6 0.02751 0.00303 0.00000 0.15117 23 A7 -0.04893 -0.00963 0.00220 0.15361 24 A8 0.02108 0.00191 0.00000 0.15997 25 A9 0.02774 0.00709 -0.00082 0.16023 26 A10 -0.12353 0.08406 0.00000 0.16124 27 A11 0.00899 0.02439 0.00000 0.17994 28 A12 0.02376 -0.02500 0.00177 0.19519 29 A13 0.10019 0.01600 -0.00029 0.34361 30 A14 -0.08743 -0.08340 0.00016 0.34436 31 A15 -0.02663 0.00283 0.00000 0.34437 32 A16 -0.12353 0.08406 0.00000 0.34437 33 A17 -0.08743 -0.08340 0.00007 0.34440 34 A18 0.10019 0.01600 0.00000 0.34441 35 A19 0.02376 -0.02500 0.00000 0.34441 36 A20 0.00899 0.02439 0.00001 0.34481 37 A21 -0.02663 0.00283 0.00000 0.34595 38 A22 -0.04893 -0.00963 -0.00010 0.34695 39 A23 0.02774 0.00709 -0.00078 0.40867 40 A24 0.02108 0.00191 -0.00044 0.45122 41 A25 0.10011 0.00406 0.00000 0.45217 42 A26 0.02613 -0.11997 0.00000 0.47172 43 A27 -0.10111 0.08931 0.000001000.00000 44 A28 -0.07047 0.00181 0.000001000.00000 45 A29 0.04214 -0.00388 0.000001000.00000 46 A30 0.02751 0.00303 0.000001000.00000 47 D1 0.07124 -0.22286 0.000001000.00000 48 D2 0.07853 -0.17774 0.000001000.00000 49 D3 -0.05092 -0.01168 0.000001000.00000 50 D4 -0.04362 0.03345 0.000001000.00000 51 D5 -0.00285 -0.06800 0.000001000.00000 52 D6 0.00445 -0.02287 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01588 -0.10134 0.000001000.00000 55 D9 0.10252 -0.15774 0.000001000.00000 56 D10 -0.10252 0.15774 0.000001000.00000 57 D11 -0.08665 0.05640 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01588 0.10134 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.08665 -0.05640 0.000001000.00000 62 D16 0.10856 0.23413 0.000001000.00000 63 D17 0.12763 0.02256 0.000001000.00000 64 D18 -0.01285 -0.02874 0.000001000.00000 65 D19 0.10121 0.18900 0.000001000.00000 66 D20 0.12029 -0.02257 0.000001000.00000 67 D21 -0.02019 -0.07386 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03071 0.37174 0.000001000.00000 70 D24 -0.00530 0.15865 0.000001000.00000 71 D25 0.00530 -0.15865 0.000001000.00000 72 D26 0.03601 0.21309 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03071 -0.37174 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.03601 -0.21309 0.000001000.00000 77 D31 -0.10856 -0.23413 0.000001000.00000 78 D32 -0.10121 -0.18900 0.000001000.00000 79 D33 0.01285 0.02874 0.000001000.00000 80 D34 0.02019 0.07386 0.000001000.00000 81 D35 -0.12763 -0.02256 0.000001000.00000 82 D36 -0.12029 0.02257 0.000001000.00000 83 D37 -0.07124 0.22286 0.000001000.00000 84 D38 0.00285 0.06800 0.000001000.00000 85 D39 0.05092 0.01168 0.000001000.00000 86 D40 -0.07853 0.17774 0.000001000.00000 87 D41 -0.00445 0.02287 0.000001000.00000 88 D42 0.04362 -0.03345 0.000001000.00000 RFO step: Lambda0=4.082911810D-03 Lambda=-1.51343108D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.07718904 RMS(Int)= 0.01045579 Iteration 2 RMS(Cart)= 0.00886750 RMS(Int)= 0.00317061 Iteration 3 RMS(Cart)= 0.00007932 RMS(Int)= 0.00316956 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00316956 ClnCor: largest displacement from symmetrization is 1.85D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61153 -0.00044 0.00000 -0.00001 0.00185 2.61339 R2 8.28162 -0.00466 0.00000 -0.21261 -0.21332 8.06830 R3 2.02439 -0.00024 0.00000 0.00009 0.00009 2.02449 R4 2.02753 -0.00007 0.00000 0.00007 0.00007 2.02760 R5 2.58095 -0.00042 0.00000 -0.00471 -0.00512 2.57583 R6 2.03866 -0.00002 0.00000 0.00087 0.00087 2.03954 R7 10.63069 -0.00171 0.00000 0.07264 0.07247 10.70315 R8 2.02556 -0.00005 0.00000 0.00094 0.00094 2.02650 R9 2.02701 0.00004 0.00000 -0.00069 -0.00069 2.02631 R10 2.58095 -0.00042 0.00000 -0.00471 -0.00512 2.57583 R11 2.02701 0.00004 0.00000 -0.00069 -0.00069 2.02631 R12 2.02556 -0.00005 0.00000 0.00094 0.00094 2.02650 R13 2.61153 -0.00044 0.00000 -0.00001 0.00185 2.61339 R14 2.03866 -0.00002 0.00000 0.00087 0.00087 2.03954 R15 2.02753 -0.00007 0.00000 0.00007 0.00007 2.02760 R16 2.02439 -0.00024 0.00000 0.00009 0.00009 2.02449 A1 0.89319 0.00068 0.00000 -0.00193 0.00291 0.89609 A2 2.11577 0.00010 0.00000 0.00317 0.00328 2.11906 A3 2.11618 -0.00013 0.00000 -0.00258 -0.00433 2.11185 A4 1.40155 0.00018 0.00000 -0.05435 -0.05220 1.34935 A5 2.51359 -0.00005 0.00000 0.08331 0.07984 2.59343 A6 2.05105 0.00005 0.00000 -0.00094 0.00056 2.05161 A7 2.20354 0.00112 0.00000 0.01115 0.00732 2.21086 A8 2.04077 -0.00011 0.00000 -0.00147 0.00012 2.04089 A9 2.03875 -0.00100 0.00000 -0.00917 -0.00744 2.03131 A10 0.46639 0.00025 0.00000 -0.06515 -0.06161 0.40478 A11 2.09763 0.00140 0.00000 -0.00936 -0.01416 2.08347 A12 2.13784 -0.00134 0.00000 0.00562 0.01361 2.15145 A13 1.74533 0.00136 0.00000 0.00004 -0.00014 1.74519 A14 2.43768 -0.00150 0.00000 0.05261 0.04248 2.48016 A15 2.04657 -0.00005 0.00000 0.00147 -0.00276 2.04381 A16 0.46639 0.00025 0.00000 -0.06515 -0.06161 0.40478 A17 2.43768 -0.00150 0.00000 0.05261 0.04248 2.48016 A18 1.74533 0.00136 0.00000 0.00004 -0.00014 1.74519 A19 2.13784 -0.00134 0.00000 0.00562 0.01361 2.15145 A20 2.09763 0.00140 0.00000 -0.00936 -0.01416 2.08347 A21 2.04657 -0.00005 0.00000 0.00147 -0.00276 2.04381 A22 2.20354 0.00112 0.00000 0.01115 0.00732 2.21086 A23 2.03875 -0.00100 0.00000 -0.00917 -0.00744 2.03131 A24 2.04077 -0.00011 0.00000 -0.00147 0.00012 2.04089 A25 0.89319 0.00068 0.00000 -0.00193 0.00291 0.89609 A26 2.51359 -0.00005 0.00000 0.08331 0.07984 2.59343 A27 1.40155 0.00018 0.00000 -0.05435 -0.05220 1.34935 A28 2.11618 -0.00013 0.00000 -0.00258 -0.00433 2.11185 A29 2.11577 0.00010 0.00000 0.00317 0.00328 2.11906 A30 2.05105 0.00005 0.00000 -0.00094 0.00056 2.05161 D1 2.54872 -0.00072 0.00000 0.16055 0.15425 2.70297 D2 -0.57555 -0.00095 0.00000 0.12450 0.11907 -0.45648 D3 -2.99771 0.00068 0.00000 0.03151 0.03019 -2.96752 D4 0.16120 0.00045 0.00000 -0.00455 -0.00499 0.15622 D5 0.16450 -0.00075 0.00000 0.05228 0.04960 0.21410 D6 -2.95977 -0.00098 0.00000 0.01622 0.01442 -2.94535 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.54582 -0.00072 0.00000 0.07163 0.06947 1.61529 D9 -0.62227 -0.00104 0.00000 0.09676 0.09512 -0.52715 D10 0.62227 0.00104 0.00000 -0.09676 -0.09512 0.52715 D11 -0.97350 0.00032 0.00000 -0.02513 -0.02565 -0.99915 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.54582 0.00072 0.00000 -0.07163 -0.06947 -1.61529 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.97350 -0.00032 0.00000 0.02513 0.02565 0.99915 D16 -2.28724 0.00082 0.00000 -0.16416 -0.16659 -2.45384 D17 -3.07043 -0.00002 0.00000 -0.01244 -0.01314 -3.08356 D18 0.12396 -0.00029 0.00000 0.03997 0.03845 0.16242 D19 0.83704 0.00106 0.00000 -0.12807 -0.13152 0.70553 D20 0.05386 0.00022 0.00000 0.02365 0.02194 0.07580 D21 -3.03493 -0.00005 0.00000 0.07605 0.07352 -2.96141 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.08743 0.00058 0.00000 -0.29842 -0.30279 -2.39022 D24 0.66782 0.00021 0.00000 -0.11589 -0.11967 0.54815 D25 -0.66782 -0.00021 0.00000 0.11589 0.11967 -0.54815 D26 0.38634 0.00037 0.00000 -0.18253 -0.18313 0.20322 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.08743 -0.00058 0.00000 0.29842 0.30279 2.39022 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.38634 -0.00037 0.00000 0.18253 0.18313 -0.20322 D31 2.28724 -0.00082 0.00000 0.16416 0.16659 2.45384 D32 -0.83704 -0.00106 0.00000 0.12807 0.13152 -0.70553 D33 -0.12396 0.00029 0.00000 -0.03997 -0.03845 -0.16242 D34 3.03493 0.00005 0.00000 -0.07605 -0.07352 2.96141 D35 3.07043 0.00002 0.00000 0.01244 0.01314 3.08356 D36 -0.05386 -0.00022 0.00000 -0.02365 -0.02194 -0.07580 D37 -2.54872 0.00072 0.00000 -0.16055 -0.15425 -2.70297 D38 -0.16450 0.00075 0.00000 -0.05228 -0.04960 -0.21410 D39 2.99771 -0.00068 0.00000 -0.03151 -0.03019 2.96752 D40 0.57555 0.00095 0.00000 -0.12450 -0.11907 0.45648 D41 2.95977 0.00098 0.00000 -0.01622 -0.01442 2.94535 D42 -0.16120 -0.00045 0.00000 0.00455 0.00499 -0.15622 Item Value Threshold Converged? Maximum Force 0.004659 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.277324 0.001800 NO RMS Displacement 0.084602 0.001200 NO Predicted change in Energy= 2.077034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.551109 -0.297369 2.196844 2 6 0 -7.586523 0.647940 2.494339 3 6 0 -7.797413 1.891407 3.011331 4 6 0 -5.405849 -2.034080 -0.297799 5 6 0 -5.616739 -0.790612 0.219193 6 6 0 -4.652153 0.154696 0.516688 7 1 0 -8.286736 -1.303694 1.941648 8 1 0 -6.558941 0.371186 2.314564 9 1 0 -6.644321 -0.513859 0.398968 10 1 0 -3.611225 -0.104862 0.535323 11 1 0 -4.916525 1.161022 0.771884 12 1 0 -9.592037 -0.037811 2.178209 13 1 0 -6.964272 2.552730 3.147426 14 1 0 -8.748346 2.221173 3.381141 15 1 0 -4.454916 -2.363845 -0.667609 16 1 0 -6.238990 -2.695403 -0.433894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382945 0.000000 3 C 2.454014 1.363072 0.000000 4 C 4.374022 4.443490 5.663865 0.000000 5 C 3.572804 3.335532 4.443490 1.363072 0.000000 6 C 4.269561 3.572804 4.374022 2.454014 1.382945 7 H 1.071312 2.145843 3.404751 3.721303 3.218539 8 H 2.104651 1.079276 2.080953 3.733546 2.574510 9 H 2.629652 2.574510 3.733546 2.080953 1.079276 10 H 5.215378 4.495270 5.257364 2.763449 2.142960 11 H 4.167447 3.218539 3.721303 3.404751 2.145843 12 H 1.072962 2.142960 2.763449 5.257364 4.495270 13 H 3.397752 2.107592 1.072378 5.944500 4.644172 14 H 2.790074 2.147396 1.072277 6.543245 5.373614 15 H 5.408717 5.373614 6.543245 1.072277 2.147396 16 H 4.244673 4.644172 5.944500 1.072378 2.107592 6 7 8 9 10 6 C 0.000000 7 H 4.167447 0.000000 8 H 2.629652 2.435071 0.000000 9 H 2.104651 2.387726 2.111896 0.000000 10 H 1.072962 5.027460 3.475824 3.063583 0.000000 11 H 1.071312 4.336070 2.387726 2.435071 1.833639 12 H 5.215378 1.833639 3.063583 3.475824 6.202715 13 H 4.244673 4.251449 2.370039 4.130419 5.012863 14 H 5.408717 3.835350 3.058354 4.560776 6.316576 15 H 2.790074 4.755522 4.560776 3.058354 2.694785 16 H 3.397752 3.431227 4.130419 2.370039 3.815158 11 12 13 14 15 11 H 0.000000 12 H 5.027460 0.000000 13 H 3.431227 3.815158 0.000000 14 H 4.755522 2.694785 1.829611 0.000000 15 H 3.835350 6.316576 6.709998 7.473173 0.000000 16 H 4.251449 5.012863 6.394903 6.709998 1.829611 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949478 -0.226032 0.840078 2 6 0 -0.984892 0.719276 1.137573 3 6 0 -1.195782 1.962744 1.654565 4 6 0 1.195782 -1.962744 -1.654565 5 6 0 0.984892 -0.719276 -1.137573 6 6 0 1.949478 0.226032 -0.840078 7 1 0 -1.685106 -1.232358 0.584882 8 1 0 0.042690 0.442523 0.957798 9 1 0 -0.042690 -0.442523 -0.957798 10 1 0 2.990406 -0.033525 -0.821443 11 1 0 1.685106 1.232358 -0.584882 12 1 0 -2.990406 0.033525 0.821443 13 1 0 -0.362641 2.624066 1.790660 14 1 0 -2.146715 2.292509 2.024375 15 1 0 2.146715 -2.292509 -2.024375 16 1 0 0.362641 -2.624066 -1.790660 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7735972 1.3901209 1.1335262 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 198.2868751962 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.466215192 A.U. after 11 cycles Convg = 0.9375D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004858115 0.002742531 -0.006374643 2 6 -0.001328391 -0.002674552 0.005468031 3 6 0.005427882 -0.000564674 0.001921649 4 6 -0.005427882 0.000564674 -0.001921649 5 6 0.001328391 0.002674552 -0.005468031 6 6 -0.004858115 -0.002742531 0.006374643 7 1 0.000050435 -0.000194400 0.002462624 8 1 -0.000122077 -0.000185269 0.001558086 9 1 0.000122077 0.000185269 -0.001558086 10 1 0.000102408 0.000730154 -0.000656061 11 1 -0.000050435 0.000194400 -0.002462624 12 1 -0.000102408 -0.000730154 0.000656061 13 1 -0.001633015 0.001914597 0.000129588 14 1 -0.001492755 -0.000466469 -0.003158981 15 1 0.001492755 0.000466469 0.003158981 16 1 0.001633015 -0.001914597 -0.000129588 ------------------------------------------------------------------- Cartesian Forces: Max 0.006374643 RMS 0.002680015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003359677 RMS 0.001160292 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- 0.00309 0.00374 0.00517 0.00630 0.00957 Eigenvalues --- 0.01269 0.01372 0.01832 0.01886 0.02050 Eigenvalues --- 0.02135 0.02174 0.02572 0.03736 0.03967 Eigenvalues --- 0.07497 0.08456 0.12927 0.14595 0.14723 Eigenvalues --- 0.14839 0.15577 0.15636 0.15998 0.16018 Eigenvalues --- 0.16537 0.18719 0.19529 0.34361 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34481 0.34595 0.34696 0.40770 0.45217 Eigenvalues --- 0.45286 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D28 D23 R2 D30 D26 1 -0.38661 0.38661 0.29591 -0.23472 0.23472 R7 D16 D31 D1 D37 1 -0.22311 0.21362 -0.21362 -0.19607 0.19607 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 0.7770 Tangent TS vect // Eig F Eigenval 1 R1 0.05497 0.00541 -0.00407 0.03736 2 R2 -0.69486 0.71936 0.00000 0.00374 3 R3 0.00415 0.00034 -0.00081 0.00517 4 R4 0.00349 -0.00015 0.00000 0.00630 5 R5 -0.02273 -0.01367 0.00000 0.00957 6 R6 0.00133 0.00177 -0.00229 0.01269 7 R7 0.43216 -0.17929 0.00000 0.01372 8 R8 0.00038 -0.00039 0.00000 0.01832 9 R9 0.00087 0.00060 0.00153 0.01886 10 R10 -0.02273 -0.01367 0.00000 0.02050 11 R11 0.00087 0.00060 0.00000 0.02135 12 R12 0.00038 -0.00039 0.00149 0.02174 13 R13 0.05497 0.00541 -0.00150 0.02572 14 R14 0.00133 0.00177 0.00384 0.00309 15 R15 0.00349 -0.00015 0.00313 0.03967 16 R16 0.00415 0.00034 0.00000 0.07497 17 A1 0.10236 -0.08630 -0.00266 0.08456 18 A2 0.04791 -0.06099 0.00000 0.12927 19 A3 -0.07856 0.14389 0.00133 0.14595 20 A4 -0.08934 0.03017 0.00000 0.14723 21 A5 0.01919 -0.03300 -0.00547 0.14839 22 A6 0.02898 -0.08578 0.00000 0.15577 23 A7 -0.05389 0.00719 -0.00350 0.15636 24 A8 0.02143 -0.00273 0.00000 0.15998 25 A9 0.03264 -0.00596 -0.00031 0.16018 26 A10 -0.12611 0.07171 0.00000 0.16537 27 A11 0.00026 0.02510 0.00000 0.18719 28 A12 0.02737 -0.02111 0.00305 0.19529 29 A13 0.10530 -0.05196 -0.00042 0.34361 30 A14 -0.09879 0.06990 0.00027 0.34436 31 A15 -0.01608 -0.00958 0.00000 0.34437 32 A16 -0.12611 0.07171 0.00000 0.34437 33 A17 -0.09879 0.06990 0.00016 0.34440 34 A18 0.10530 -0.05196 0.00000 0.34441 35 A19 0.02737 -0.02111 0.00000 0.34441 36 A20 0.00026 0.02510 0.00020 0.34481 37 A21 -0.01608 -0.00958 0.00000 0.34595 38 A22 -0.05389 0.00719 -0.00056 0.34696 39 A23 0.03264 -0.00596 -0.00111 0.40770 40 A24 0.02143 -0.00273 0.00000 0.45217 41 A25 0.10236 -0.08630 -0.00156 0.45286 42 A26 0.01919 -0.03300 0.00000 0.47172 43 A27 -0.08934 0.03017 0.000001000.00000 44 A28 -0.07856 0.14389 0.000001000.00000 45 A29 0.04791 -0.06099 0.000001000.00000 46 A30 0.02898 -0.08578 0.000001000.00000 47 D1 0.05039 0.03650 0.000001000.00000 48 D2 0.06430 -0.06860 0.000001000.00000 49 D3 -0.06010 0.06125 0.000001000.00000 50 D4 -0.04619 -0.04385 0.000001000.00000 51 D5 -0.01011 0.15031 0.000001000.00000 52 D6 0.00381 0.04521 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01096 -0.18766 0.000001000.00000 55 D9 0.09682 -0.03822 0.000001000.00000 56 D10 -0.09682 0.03822 0.000001000.00000 57 D11 -0.08586 -0.14944 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01096 0.18766 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.08586 0.14944 0.000001000.00000 62 D16 0.11692 -0.17113 0.000001000.00000 63 D17 0.12956 -0.09731 0.000001000.00000 64 D18 -0.00414 -0.03167 0.000001000.00000 65 D19 0.10317 -0.06657 0.000001000.00000 66 D20 0.11581 0.00725 0.000001000.00000 67 D21 -0.01789 0.07289 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.05976 -0.12792 0.000001000.00000 70 D24 0.00064 -0.07607 0.000001000.00000 71 D25 -0.00064 0.07607 0.000001000.00000 72 D26 0.05912 -0.05185 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.05976 0.12792 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.05912 0.05185 0.000001000.00000 77 D31 -0.11692 0.17113 0.000001000.00000 78 D32 -0.10317 0.06657 0.000001000.00000 79 D33 0.00414 0.03167 0.000001000.00000 80 D34 0.01789 -0.07289 0.000001000.00000 81 D35 -0.12956 0.09731 0.000001000.00000 82 D36 -0.11581 -0.00725 0.000001000.00000 83 D37 -0.05039 -0.03650 0.000001000.00000 84 D38 0.01011 -0.15031 0.000001000.00000 85 D39 0.06010 -0.06125 0.000001000.00000 86 D40 -0.06430 0.06860 0.000001000.00000 87 D41 -0.00381 -0.04521 0.000001000.00000 88 D42 0.04619 0.04385 0.000001000.00000 RFO step: Lambda0=3.779469084D-02 Lambda=-3.53656071D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.039 Iteration 1 RMS(Cart)= 0.03978594 RMS(Int)= 0.00665331 Iteration 2 RMS(Cart)= 0.01017818 RMS(Int)= 0.00054611 Iteration 3 RMS(Cart)= 0.00002061 RMS(Int)= 0.00054597 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054597 ClnCor: largest displacement from symmetrization is 1.89D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61339 -0.00127 0.00000 0.00171 0.00134 2.61473 R2 8.06830 -0.00336 0.00000 0.26363 0.26407 8.33237 R3 2.02449 -0.00039 0.00000 0.00005 0.00005 2.02454 R4 2.02760 -0.00009 0.00000 -0.00008 -0.00008 2.02752 R5 2.57583 -0.00055 0.00000 -0.00487 -0.00445 2.57139 R6 2.03954 -0.00033 0.00000 0.00066 0.00066 2.04019 R7 10.70315 0.00059 0.00000 -0.07075 -0.07111 10.63204 R8 2.02650 -0.00007 0.00000 -0.00021 -0.00021 2.02629 R9 2.02631 0.00009 0.00000 0.00029 0.00029 2.02660 R10 2.57583 -0.00055 0.00000 -0.00487 -0.00445 2.57139 R11 2.02631 0.00009 0.00000 0.00029 0.00029 2.02660 R12 2.02650 -0.00007 0.00000 -0.00021 -0.00021 2.02629 R13 2.61339 -0.00127 0.00000 0.00171 0.00134 2.61473 R14 2.03954 -0.00033 0.00000 0.00066 0.00066 2.04019 R15 2.02760 -0.00009 0.00000 -0.00008 -0.00008 2.02752 R16 2.02449 -0.00039 0.00000 0.00005 0.00005 2.02454 A1 0.89609 0.00116 0.00000 -0.03159 -0.03133 0.86476 A2 2.11906 0.00036 0.00000 -0.02233 -0.02239 2.09667 A3 2.11185 -0.00035 0.00000 0.05260 0.05288 2.16473 A4 1.34935 0.00026 0.00000 0.01348 0.01273 1.36209 A5 2.59343 -0.00020 0.00000 -0.01477 -0.01335 2.58009 A6 2.05161 0.00007 0.00000 -0.03124 -0.03180 2.01981 A7 2.21086 0.00149 0.00000 0.00271 0.00319 2.21405 A8 2.04089 -0.00042 0.00000 -0.00100 -0.00147 2.03942 A9 2.03131 -0.00107 0.00000 -0.00224 -0.00281 2.02849 A10 0.40478 0.00060 0.00000 0.02778 0.02839 0.43318 A11 2.08347 0.00255 0.00000 0.01032 0.01069 2.09416 A12 2.15145 -0.00256 0.00000 -0.00918 -0.00965 2.14180 A13 1.74519 0.00215 0.00000 -0.01814 -0.01839 1.72679 A14 2.48016 -0.00246 0.00000 0.02368 0.02394 2.50410 A15 2.04381 0.00008 0.00000 -0.00311 -0.00321 2.04059 A16 0.40478 0.00060 0.00000 0.02778 0.02839 0.43318 A17 2.48016 -0.00246 0.00000 0.02368 0.02394 2.50410 A18 1.74519 0.00215 0.00000 -0.01814 -0.01839 1.72679 A19 2.15145 -0.00256 0.00000 -0.00918 -0.00965 2.14180 A20 2.08347 0.00255 0.00000 0.01032 0.01069 2.09416 A21 2.04381 0.00008 0.00000 -0.00311 -0.00321 2.04059 A22 2.21086 0.00149 0.00000 0.00271 0.00319 2.21405 A23 2.03131 -0.00107 0.00000 -0.00224 -0.00281 2.02849 A24 2.04089 -0.00042 0.00000 -0.00100 -0.00147 2.03942 A25 0.89609 0.00116 0.00000 -0.03159 -0.03133 0.86476 A26 2.59343 -0.00020 0.00000 -0.01477 -0.01335 2.58009 A27 1.34935 0.00026 0.00000 0.01348 0.01273 1.36209 A28 2.11185 -0.00035 0.00000 0.05260 0.05288 2.16473 A29 2.11906 0.00036 0.00000 -0.02233 -0.02239 2.09667 A30 2.05161 0.00007 0.00000 -0.03124 -0.03180 2.01981 D1 2.70297 -0.00118 0.00000 0.00827 0.00948 2.71245 D2 -0.45648 -0.00128 0.00000 -0.02908 -0.02809 -0.48457 D3 -2.96752 0.00121 0.00000 0.02354 0.02395 -2.94357 D4 0.15622 0.00112 0.00000 -0.01381 -0.01362 0.14259 D5 0.21410 -0.00105 0.00000 0.05334 0.05423 0.26833 D6 -2.94535 -0.00115 0.00000 0.01599 0.01666 -2.92869 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.61529 -0.00137 0.00000 -0.07090 -0.07024 1.54505 D9 -0.52715 -0.00182 0.00000 -0.01882 -0.01831 -0.54546 D10 0.52715 0.00182 0.00000 0.01882 0.01831 0.54546 D11 -0.99915 0.00044 0.00000 -0.05208 -0.05193 -1.05108 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.61529 0.00137 0.00000 0.07090 0.07024 -1.54505 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.99915 -0.00044 0.00000 0.05208 0.05193 1.05108 D16 -2.45384 0.00129 0.00000 -0.05624 -0.05528 -2.50912 D17 -3.08356 0.00035 0.00000 -0.03451 -0.03424 -3.11780 D18 0.16242 -0.00049 0.00000 -0.01133 -0.01131 0.15111 D19 0.70553 0.00138 0.00000 -0.01908 -0.01792 0.68760 D20 0.07580 0.00045 0.00000 0.00265 0.00312 0.07891 D21 -2.96141 -0.00040 0.00000 0.02583 0.02605 -2.93536 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.39022 0.00148 0.00000 -0.03832 -0.03786 -2.42808 D24 0.54815 0.00014 0.00000 -0.02370 -0.02301 0.52515 D25 -0.54815 -0.00014 0.00000 0.02370 0.02301 -0.52515 D26 0.20322 0.00134 0.00000 -0.01462 -0.01485 0.18837 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.39022 -0.00148 0.00000 0.03832 0.03786 2.42808 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.20322 -0.00134 0.00000 0.01462 0.01485 -0.18837 D31 2.45384 -0.00129 0.00000 0.05624 0.05528 2.50912 D32 -0.70553 -0.00138 0.00000 0.01908 0.01792 -0.68760 D33 -0.16242 0.00049 0.00000 0.01133 0.01131 -0.15111 D34 2.96141 0.00040 0.00000 -0.02583 -0.02605 2.93536 D35 3.08356 -0.00035 0.00000 0.03451 0.03424 3.11780 D36 -0.07580 -0.00045 0.00000 -0.00265 -0.00312 -0.07891 D37 -2.70297 0.00118 0.00000 -0.00827 -0.00948 -2.71245 D38 -0.21410 0.00105 0.00000 -0.05334 -0.05423 -0.26833 D39 2.96752 -0.00121 0.00000 -0.02354 -0.02395 2.94357 D40 0.45648 0.00128 0.00000 0.02908 0.02809 0.48457 D41 2.94535 0.00115 0.00000 -0.01599 -0.01666 2.92869 D42 -0.15622 -0.00112 0.00000 0.01381 0.01362 -0.14259 Item Value Threshold Converged? Maximum Force 0.003360 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.124072 0.001800 NO RMS Displacement 0.047030 0.001200 NO Predicted change in Energy= 3.755271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.611873 -0.302943 2.231847 2 6 0 -7.622178 0.628844 2.490255 3 6 0 -7.791754 1.880680 2.995932 4 6 0 -5.411508 -2.023352 -0.282400 5 6 0 -5.581084 -0.771517 0.223277 6 6 0 -4.591389 0.160270 0.481685 7 1 0 -8.350059 -1.316883 2.005687 8 1 0 -6.602699 0.317654 2.318764 9 1 0 -6.600563 -0.460326 0.394768 10 1 0 -3.545569 -0.073508 0.534248 11 1 0 -4.853203 1.174210 0.707845 12 1 0 -9.657692 -0.069164 2.179284 13 1 0 -6.943981 2.522820 3.132668 14 1 0 -8.731401 2.229267 3.377577 15 1 0 -4.471861 -2.371939 -0.664045 16 1 0 -6.259281 -2.665493 -0.419136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383653 0.000000 3 C 2.454512 1.360720 0.000000 4 C 4.418550 4.428185 5.626233 0.000000 5 C 3.666005 3.356526 4.428185 1.360720 0.000000 6 C 4.409299 3.666005 4.418550 2.454512 1.383653 7 H 1.071340 2.133183 3.393626 3.790716 3.337909 8 H 2.104631 1.079623 2.077368 3.696661 2.573141 9 H 2.728552 2.573141 3.696661 2.077368 1.079623 10 H 5.348076 4.575806 5.282880 2.819669 2.174221 11 H 4.316499 3.337909 3.790716 3.393626 2.133183 12 H 1.072919 2.174221 2.819669 5.282880 4.575806 13 H 3.402686 2.111822 1.072268 5.888875 4.601597 14 H 2.781918 2.139876 1.072428 6.519347 5.373901 15 H 5.459545 5.373901 6.519347 1.072428 2.139876 16 H 4.259582 4.601597 5.888875 1.072268 2.111822 6 7 8 9 10 6 C 0.000000 7 H 4.316499 0.000000 8 H 2.728552 2.413088 0.000000 9 H 2.104631 2.527744 2.075336 0.000000 10 H 1.072919 5.176315 3.561397 3.082542 0.000000 11 H 1.071340 4.485303 2.527744 2.413088 1.815721 12 H 5.348076 1.815721 3.082542 3.561397 6.329630 13 H 4.259582 4.241516 2.375220 4.063643 5.004189 14 H 5.459545 3.821345 3.050692 4.546596 6.346664 15 H 2.781918 4.825043 4.546596 3.050692 2.752582 16 H 3.402686 3.474172 4.063643 2.375220 3.871893 11 12 13 14 15 11 H 0.000000 12 H 5.176315 0.000000 13 H 3.474172 3.871893 0.000000 14 H 4.825043 2.752582 1.827847 0.000000 15 H 3.821345 6.346664 6.669713 7.459859 0.000000 16 H 4.241516 5.004189 6.324769 6.669713 1.827847 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010242 -0.231606 0.875081 2 6 0 -1.020547 0.700180 1.133489 3 6 0 -1.190123 1.952016 1.639166 4 6 0 1.190123 -1.952016 -1.639166 5 6 0 1.020547 -0.700180 -1.133489 6 6 0 2.010242 0.231606 -0.875081 7 1 0 -1.748428 -1.245546 0.648921 8 1 0 -0.001068 0.388990 0.961998 9 1 0 0.001068 -0.388990 -0.961998 10 1 0 3.056062 -0.002172 -0.822518 11 1 0 1.748428 1.245546 -0.648921 12 1 0 -3.056062 0.002172 0.822518 13 1 0 -0.342350 2.594156 1.775902 14 1 0 -2.129770 2.300603 2.020811 15 1 0 2.129770 -2.300603 -2.020811 16 1 0 0.342350 -2.594156 -1.775902 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5682461 1.3779213 1.1175596 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 197.4638700555 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) 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) = -231.463774762 A.U. after 11 cycles Convg = 0.5184D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007478928 -0.002919998 -0.010641973 2 6 -0.002480604 -0.003839655 0.008181312 3 6 0.003160578 0.002121465 0.003590920 4 6 -0.003160578 -0.002121465 -0.003590920 5 6 0.002480604 0.003839655 -0.008181312 6 6 -0.007478928 0.002919998 0.010641973 7 1 0.000777289 -0.001059647 0.001584898 8 1 -0.000913264 0.000222619 0.000841482 9 1 0.000913264 -0.000222619 -0.000841482 10 1 -0.001310210 -0.004208416 -0.003367967 11 1 -0.000777289 0.001059647 -0.001584898 12 1 0.001310210 0.004208416 0.003367967 13 1 -0.001113725 0.001360325 -0.000567073 14 1 -0.001625697 0.000487653 -0.003969783 15 1 0.001625697 -0.000487653 0.003969783 16 1 0.001113725 -0.001360325 0.000567073 ------------------------------------------------------------------- Cartesian Forces: Max 0.010641973 RMS 0.003827427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006088505 RMS 0.001483655 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00312 0.00372 0.00429 0.00612 0.00825 Eigenvalues --- 0.00960 0.01395 0.01512 0.01860 0.01985 Eigenvalues --- 0.02135 0.02164 0.02319 0.02769 0.04026 Eigenvalues --- 0.07166 0.08294 0.13344 0.14626 0.14697 Eigenvalues --- 0.14810 0.15553 0.15623 0.15978 0.15995 Eigenvalues --- 0.16822 0.18734 0.20152 0.34358 0.34430 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34481 0.34595 0.34694 0.41120 0.45217 Eigenvalues --- 0.45286 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D23 D28 R2 D26 D30 1 0.40408 -0.40408 0.38127 0.25943 -0.25943 D16 D31 D1 D37 R7 1 0.17518 -0.17518 -0.17331 0.17331 -0.15192 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05360 0.00020 0.00271 0.00312 2 R2 -0.69598 0.38127 0.00000 0.00372 3 R3 0.00385 0.00244 -0.00453 0.00429 4 R4 0.00322 -0.00036 0.00000 0.00612 5 R5 -0.02552 0.00619 -0.00658 0.00825 6 R6 0.00114 -0.00138 0.00000 0.00960 7 R7 0.45602 -0.15192 0.00000 0.01395 8 R8 0.00013 -0.00084 -0.00399 0.01512 9 R9 0.00059 0.00020 0.00000 0.01860 10 R10 -0.02552 0.00619 -0.00160 0.01985 11 R11 0.00059 0.00020 0.00000 0.02135 12 R12 0.00013 -0.00084 0.00000 0.02164 13 R13 0.05360 0.00020 -0.00195 0.02319 14 R14 0.00114 -0.00138 0.00406 0.02769 15 R15 0.00322 -0.00036 -0.00022 0.04026 16 R16 0.00385 0.00244 0.00000 0.07166 17 A1 0.10463 -0.03006 0.00175 0.08294 18 A2 0.04881 -0.00270 0.00000 0.13344 19 A3 -0.08179 0.00157 0.00169 0.14626 20 A4 -0.08845 0.06417 0.00000 0.14697 21 A5 0.01211 -0.09738 -0.00399 0.14810 22 A6 0.03036 -0.00034 0.00000 0.15553 23 A7 -0.04990 -0.00714 -0.00204 0.15623 24 A8 0.01712 -0.00064 0.00000 0.15978 25 A9 0.03340 0.00891 -0.00020 0.15995 26 A10 -0.12798 0.08054 0.00000 0.16822 27 A11 -0.00307 0.01540 0.00000 0.18734 28 A12 0.03171 -0.01350 0.00625 0.20152 29 A13 0.10273 -0.01644 0.00071 0.34358 30 A14 -0.09608 -0.02184 0.00146 0.34430 31 A15 -0.01488 0.00565 0.00000 0.34437 32 A16 -0.12798 0.08054 0.00000 0.34437 33 A17 -0.09608 -0.02184 -0.00049 0.34438 34 A18 0.10273 -0.01644 0.00000 0.34441 35 A19 0.03171 -0.01350 0.00000 0.34441 36 A20 -0.00307 0.01540 0.00063 0.34481 37 A21 -0.01488 0.00565 0.00000 0.34595 38 A22 -0.04990 -0.00714 -0.00141 0.34694 39 A23 0.03340 0.00891 0.00054 0.41120 40 A24 0.01712 -0.00064 0.00000 0.45217 41 A25 0.10463 -0.03006 -0.00361 0.45286 42 A26 0.01211 -0.09738 0.00000 0.47172 43 A27 -0.08845 0.06417 0.000001000.00000 44 A28 -0.08179 0.00157 0.000001000.00000 45 A29 0.04881 -0.00270 0.000001000.00000 46 A30 0.03036 -0.00034 0.000001000.00000 47 D1 0.04605 -0.17331 0.000001000.00000 48 D2 0.06148 -0.14764 0.000001000.00000 49 D3 -0.06144 -0.06977 0.000001000.00000 50 D4 -0.04601 -0.04410 0.000001000.00000 51 D5 -0.01608 -0.04346 0.000001000.00000 52 D6 -0.00065 -0.01779 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01310 -0.03515 0.000001000.00000 55 D9 0.09583 -0.07940 0.000001000.00000 56 D10 -0.09583 0.07940 0.000001000.00000 57 D11 -0.08273 0.04425 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01310 0.03515 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.08273 -0.04425 0.000001000.00000 62 D16 0.10180 0.17518 0.000001000.00000 63 D17 0.12567 -0.00681 0.000001000.00000 64 D18 -0.00482 -0.07952 0.000001000.00000 65 D19 0.08688 0.14991 0.000001000.00000 66 D20 0.11075 -0.03208 0.000001000.00000 67 D21 -0.01974 -0.10479 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.04677 0.40408 0.000001000.00000 70 D24 -0.00945 0.14465 0.000001000.00000 71 D25 0.00945 -0.14465 0.000001000.00000 72 D26 0.05622 0.25943 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.04677 -0.40408 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.05622 -0.25943 0.000001000.00000 77 D31 -0.10180 -0.17518 0.000001000.00000 78 D32 -0.08688 -0.14991 0.000001000.00000 79 D33 0.00482 0.07952 0.000001000.00000 80 D34 0.01974 0.10479 0.000001000.00000 81 D35 -0.12567 0.00681 0.000001000.00000 82 D36 -0.11075 0.03208 0.000001000.00000 83 D37 -0.04605 0.17331 0.000001000.00000 84 D38 0.01608 0.04346 0.000001000.00000 85 D39 0.06144 0.06977 0.000001000.00000 86 D40 -0.06148 0.14764 0.000001000.00000 87 D41 0.00065 0.01779 0.000001000.00000 88 D42 0.04601 0.04410 0.000001000.00000 RFO step: Lambda0=4.685393541D-03 Lambda=-6.64009437D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.239 Iteration 1 RMS(Cart)= 0.04887469 RMS(Int)= 0.00764772 Iteration 2 RMS(Cart)= 0.01126937 RMS(Int)= 0.00072910 Iteration 3 RMS(Cart)= 0.00002123 RMS(Int)= 0.00072896 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072896 ClnCor: largest displacement from symmetrization is 2.08D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61473 -0.00261 0.00000 -0.00180 -0.00155 2.61318 R2 8.33237 -0.00609 0.00000 -0.27204 -0.27191 8.06046 R3 2.02454 0.00086 0.00000 -0.00208 -0.00208 2.02245 R4 2.02752 -0.00053 0.00000 0.00019 0.00019 2.02771 R5 2.57139 0.00052 0.00000 -0.00160 -0.00135 2.57003 R6 2.04019 -0.00106 0.00000 0.00078 0.00078 2.04097 R7 10.63204 0.00317 0.00000 0.06822 0.06788 10.69992 R8 2.02629 -0.00014 0.00000 0.00015 0.00015 2.02645 R9 2.02660 0.00017 0.00000 0.00018 0.00018 2.02678 R10 2.57139 0.00052 0.00000 -0.00160 -0.00135 2.57003 R11 2.02660 0.00017 0.00000 0.00018 0.00018 2.02678 R12 2.02629 -0.00014 0.00000 0.00015 0.00015 2.02645 R13 2.61473 -0.00261 0.00000 -0.00180 -0.00155 2.61318 R14 2.04019 -0.00106 0.00000 0.00078 0.00078 2.04097 R15 2.02752 -0.00053 0.00000 0.00019 0.00019 2.02771 R16 2.02454 0.00086 0.00000 -0.00208 -0.00208 2.02245 A1 0.86476 0.00183 0.00000 0.02448 0.02518 0.88994 A2 2.09667 0.00123 0.00000 0.00701 0.00737 2.10404 A3 2.16473 -0.00242 0.00000 -0.01373 -0.01470 2.15003 A4 1.36209 0.00013 0.00000 -0.02274 -0.02286 1.33923 A5 2.58009 -0.00096 0.00000 0.03839 0.03845 2.61854 A6 2.01981 0.00128 0.00000 0.00883 0.00888 2.02869 A7 2.21405 0.00224 0.00000 0.00332 0.00283 2.21688 A8 2.03942 -0.00094 0.00000 0.00096 0.00119 2.04060 A9 2.02849 -0.00126 0.00000 -0.00415 -0.00388 2.02461 A10 0.43318 0.00075 0.00000 -0.04151 -0.04127 0.39191 A11 2.09416 0.00177 0.00000 -0.00403 -0.00515 2.08901 A12 2.14180 -0.00211 0.00000 0.00096 0.00234 2.14414 A13 1.72679 0.00126 0.00000 0.02000 0.02000 1.74680 A14 2.50410 -0.00198 0.00000 -0.00742 -0.01021 2.49389 A15 2.04059 0.00045 0.00000 0.00026 -0.00052 2.04007 A16 0.43318 0.00075 0.00000 -0.04151 -0.04127 0.39191 A17 2.50410 -0.00198 0.00000 -0.00742 -0.01021 2.49389 A18 1.72679 0.00126 0.00000 0.02000 0.02000 1.74680 A19 2.14180 -0.00211 0.00000 0.00096 0.00234 2.14414 A20 2.09416 0.00177 0.00000 -0.00403 -0.00515 2.08901 A21 2.04059 0.00045 0.00000 0.00026 -0.00052 2.04007 A22 2.21405 0.00224 0.00000 0.00332 0.00283 2.21688 A23 2.02849 -0.00126 0.00000 -0.00415 -0.00388 2.02461 A24 2.03942 -0.00094 0.00000 0.00096 0.00119 2.04060 A25 0.86476 0.00183 0.00000 0.02448 0.02518 0.88994 A26 2.58009 -0.00096 0.00000 0.03839 0.03845 2.61854 A27 1.36209 0.00013 0.00000 -0.02274 -0.02286 1.33923 A28 2.16473 -0.00242 0.00000 -0.01373 -0.01470 2.15003 A29 2.09667 0.00123 0.00000 0.00701 0.00737 2.10404 A30 2.01981 0.00128 0.00000 0.00883 0.00888 2.02869 D1 2.71245 -0.00166 0.00000 0.05676 0.05596 2.76841 D2 -0.48457 -0.00084 0.00000 0.05964 0.05895 -0.42562 D3 -2.94357 -0.00011 0.00000 0.03637 0.03617 -2.90741 D4 0.14259 0.00070 0.00000 0.03925 0.03916 0.18175 D5 0.26833 -0.00172 0.00000 -0.00170 -0.00190 0.26643 D6 -2.92869 -0.00090 0.00000 0.00118 0.00109 -2.92760 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.54505 0.00131 0.00000 0.02088 0.02037 1.56542 D9 -0.54546 -0.00084 0.00000 0.01662 0.01614 -0.52932 D10 0.54546 0.00084 0.00000 -0.01662 -0.01614 0.52932 D11 -1.05108 0.00215 0.00000 0.00426 0.00423 -1.04685 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.54505 -0.00131 0.00000 -0.02088 -0.02037 -1.56542 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.05108 -0.00215 0.00000 -0.00426 -0.00423 1.04685 D16 -2.50912 0.00185 0.00000 -0.03847 -0.03963 -2.54875 D17 -3.11780 0.00088 0.00000 0.01858 0.01797 -3.09983 D18 0.15111 -0.00015 0.00000 0.04544 0.04664 0.19774 D19 0.68760 0.00103 0.00000 -0.04147 -0.04273 0.64487 D20 0.07891 0.00006 0.00000 0.01557 0.01487 0.09378 D21 -2.93536 -0.00097 0.00000 0.04243 0.04353 -2.89183 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.42808 0.00219 0.00000 -0.14826 -0.14791 -2.57599 D24 0.52515 0.00033 0.00000 -0.04426 -0.04490 0.48025 D25 -0.52515 -0.00033 0.00000 0.04426 0.04490 -0.48025 D26 0.18837 0.00185 0.00000 -0.10401 -0.10301 0.08535 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.42808 -0.00219 0.00000 0.14826 0.14791 2.57599 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.18837 -0.00185 0.00000 0.10401 0.10301 -0.08535 D31 2.50912 -0.00185 0.00000 0.03847 0.03963 2.54875 D32 -0.68760 -0.00103 0.00000 0.04147 0.04273 -0.64487 D33 -0.15111 0.00015 0.00000 -0.04544 -0.04664 -0.19774 D34 2.93536 0.00097 0.00000 -0.04243 -0.04353 2.89183 D35 3.11780 -0.00088 0.00000 -0.01858 -0.01797 3.09983 D36 -0.07891 -0.00006 0.00000 -0.01557 -0.01487 -0.09378 D37 -2.71245 0.00166 0.00000 -0.05676 -0.05596 -2.76841 D38 -0.26833 0.00172 0.00000 0.00170 0.00190 -0.26643 D39 2.94357 0.00011 0.00000 -0.03637 -0.03617 2.90741 D40 0.48457 0.00084 0.00000 -0.05964 -0.05895 0.42562 D41 2.92869 0.00090 0.00000 -0.00118 -0.00109 2.92760 D42 -0.14259 -0.00070 0.00000 -0.03925 -0.03916 -0.18175 Item Value Threshold Converged? Maximum Force 0.006089 0.000450 NO RMS Force 0.001484 0.000300 NO Maximum Displacement 0.150272 0.001800 NO RMS Displacement 0.056860 0.001200 NO Predicted change in Energy=-9.046524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.557610 -0.283461 2.179920 2 6 0 -7.594863 0.669451 2.457959 3 6 0 -7.793685 1.899572 3.002827 4 6 0 -5.409577 -2.042245 -0.289295 5 6 0 -5.608399 -0.812124 0.255573 6 6 0 -4.645652 0.140789 0.533612 7 1 0 -8.276360 -1.290677 1.952278 8 1 0 -6.567547 0.397174 2.265700 9 1 0 -6.635715 -0.539847 0.447832 10 1 0 -3.595425 -0.076990 0.564664 11 1 0 -4.926902 1.148005 0.761254 12 1 0 -9.607837 -0.065683 2.148868 13 1 0 -6.961759 2.563515 3.133257 14 1 0 -8.725579 2.197517 3.442273 15 1 0 -4.477683 -2.340190 -0.728741 16 1 0 -6.241503 -2.706188 -0.419725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382834 0.000000 3 C 2.454872 1.360004 0.000000 4 C 4.370407 4.435784 5.662152 0.000000 5 C 3.560961 3.315359 4.435784 1.360004 0.000000 6 C 4.265412 3.560961 4.370407 2.454872 1.382834 7 H 1.070237 2.135944 3.393276 3.715905 3.197786 8 H 2.104989 1.080036 2.074602 3.717481 2.534359 9 H 2.599912 2.534359 3.717481 2.074602 1.080036 10 H 5.222544 4.487454 5.241835 2.807601 2.165185 11 H 4.152559 3.197786 3.715905 3.393276 2.135944 12 H 1.073018 2.165185 2.807601 5.241835 4.487454 13 H 3.400128 2.108157 1.072350 5.944422 4.637627 14 H 2.788728 2.140649 1.072525 6.549508 5.378643 15 H 5.416295 5.378643 6.549508 1.072525 2.140649 16 H 4.241710 4.637627 5.944422 1.072350 2.108157 6 7 8 9 10 6 C 0.000000 7 H 4.152559 0.000000 8 H 2.599912 2.422214 0.000000 9 H 2.104989 2.349216 2.046289 0.000000 10 H 1.073018 5.030871 3.457147 3.077540 0.000000 11 H 1.070237 4.310983 2.349216 2.422214 1.819916 12 H 5.222544 1.819916 3.077540 3.457147 6.217631 13 H 4.241710 4.240010 2.366662 4.116876 4.990204 14 H 5.416295 3.819605 3.046746 4.563701 6.306544 15 H 2.788728 4.766475 4.563701 3.046746 2.751972 16 H 3.400128 3.430846 4.116876 2.366662 3.857905 11 12 13 14 15 11 H 0.000000 12 H 5.030871 0.000000 13 H 3.430846 3.857905 0.000000 14 H 4.766475 2.751972 1.827706 0.000000 15 H 3.819605 6.306544 6.718034 7.485503 0.000000 16 H 4.240010 4.990204 6.396266 6.718034 1.827706 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.955979 -0.212125 0.823154 2 6 0 -0.993232 0.740788 1.101193 3 6 0 -1.192054 1.970909 1.646061 4 6 0 1.192054 -1.970909 -1.646061 5 6 0 0.993232 -0.740788 -1.101193 6 6 0 1.955979 0.212125 -0.823154 7 1 0 -1.674729 -1.219341 0.595512 8 1 0 0.034084 0.468511 0.908934 9 1 0 -0.034084 -0.468511 -0.908934 10 1 0 3.006206 -0.005654 -0.792102 11 1 0 1.674729 1.219341 -0.595512 12 1 0 -3.006206 0.005654 0.792102 13 1 0 -0.360128 2.634851 1.776491 14 1 0 -2.123948 2.268854 2.085507 15 1 0 2.123948 -2.268854 -2.085507 16 1 0 0.360128 -2.634851 -1.776491 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7892995 1.3955146 1.1353816 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 198.5304683939 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) 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) = -231.463940683 A.U. after 11 cycles Convg = 0.7578D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005992270 -0.001704911 -0.007742754 2 6 -0.001648891 -0.002545219 0.007848587 3 6 0.003868960 0.000883214 0.005088463 4 6 -0.003868960 -0.000883214 -0.005088463 5 6 0.001648891 0.002545219 -0.007848587 6 6 -0.005992270 0.001704911 0.007742754 7 1 0.000733416 -0.001465352 0.001517972 8 1 -0.000333172 -0.000259642 0.000703225 9 1 0.000333172 0.000259642 -0.000703225 10 1 -0.001081879 -0.003005360 -0.001903121 11 1 -0.000733416 0.001465352 -0.001517972 12 1 0.001081879 0.003005360 0.001903121 13 1 -0.001389964 0.001759261 -0.000503993 14 1 -0.002098529 0.000904892 -0.004898852 15 1 0.002098529 -0.000904892 0.004898852 16 1 0.001389964 -0.001759261 0.000503993 ------------------------------------------------------------------- Cartesian Forces: Max 0.007848587 RMS 0.003324105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004978248 RMS 0.001375987 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- 0.00033 0.00375 0.00510 0.00597 0.00906 Eigenvalues --- 0.00924 0.01321 0.01557 0.01799 0.01984 Eigenvalues --- 0.02035 0.02137 0.02238 0.02737 0.04053 Eigenvalues --- 0.07116 0.08123 0.13715 0.14636 0.15118 Eigenvalues --- 0.15205 0.15701 0.15725 0.15981 0.15999 Eigenvalues --- 0.17000 0.19019 0.19928 0.34359 0.34432 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34480 0.34595 0.34693 0.40871 0.45217 Eigenvalues --- 0.45365 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D28 D23 D31 1 0.36089 -0.34089 0.27943 -0.27943 0.22044 D16 D15 D11 D1 D37 1 -0.22044 0.21959 -0.21959 0.20000 -0.20000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05443 0.00420 -0.00316 0.00033 2 R2 -0.69286 -0.34089 0.00000 0.00375 3 R3 0.00418 0.00440 -0.00286 0.00510 4 R4 0.00341 0.00049 0.00000 0.00597 5 R5 -0.01906 -0.00650 -0.00611 0.00906 6 R6 0.00120 0.00084 0.00000 0.00924 7 R7 0.43992 0.36089 0.00000 0.01321 8 R8 0.00028 0.00252 -0.00428 0.01557 9 R9 0.00074 -0.00211 0.00000 0.01799 10 R10 -0.01906 -0.00650 -0.00255 0.01984 11 R11 0.00074 -0.00211 0.00000 0.02035 12 R12 0.00028 0.00252 0.00000 0.02137 13 R13 0.05443 0.00420 -0.00125 0.02238 14 R14 0.00120 0.00084 0.00191 0.02737 15 R15 0.00341 0.00049 0.00176 0.04053 16 R16 0.00418 0.00440 0.00000 0.07116 17 A1 0.10411 0.06147 0.00173 0.08123 18 A2 0.05071 0.00007 0.00000 0.13715 19 A3 -0.08460 0.01410 0.00114 0.14636 20 A4 -0.08605 -0.12713 -0.00498 0.15118 21 A5 0.01129 0.07326 0.00000 0.15205 22 A6 0.03258 -0.01678 0.00000 0.15701 23 A7 -0.05361 0.01907 -0.00207 0.15725 24 A8 0.01910 -0.01286 0.00000 0.15981 25 A9 0.03522 -0.01007 0.00046 0.15999 26 A10 -0.12753 -0.08673 0.00000 0.17000 27 A11 -0.00467 -0.03108 0.00000 0.19019 28 A12 0.03103 0.04060 0.00592 0.19928 29 A13 0.10591 0.02098 0.00109 0.34359 30 A14 -0.10006 0.00169 0.00170 0.34432 31 A15 -0.01020 -0.01308 0.00000 0.34437 32 A16 -0.12753 -0.08673 0.00000 0.34437 33 A17 -0.10006 0.00169 -0.00062 0.34438 34 A18 0.10591 0.02098 0.00000 0.34441 35 A19 0.03103 0.04060 0.00000 0.34441 36 A20 -0.00467 -0.03108 0.00009 0.34480 37 A21 -0.01020 -0.01308 0.00000 0.34595 38 A22 -0.05361 0.01907 -0.00048 0.34693 39 A23 0.03522 -0.01007 -0.00026 0.40871 40 A24 0.01910 -0.01286 0.00000 0.45217 41 A25 0.10411 0.06147 -0.00214 0.45365 42 A26 0.01129 0.07326 0.00000 0.47172 43 A27 -0.08605 -0.12713 0.000001000.00000 44 A28 -0.08460 0.01410 0.000001000.00000 45 A29 0.05071 0.00007 0.000001000.00000 46 A30 0.03258 -0.01678 0.000001000.00000 47 D1 0.03894 0.20000 0.000001000.00000 48 D2 0.05721 0.10673 0.000001000.00000 49 D3 -0.06638 0.01106 0.000001000.00000 50 D4 -0.04812 -0.08221 0.000001000.00000 51 D5 -0.01675 0.11204 0.000001000.00000 52 D6 0.00152 0.01877 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01134 -0.07806 0.000001000.00000 55 D9 0.09430 0.14153 0.000001000.00000 56 D10 -0.09430 -0.14153 0.000001000.00000 57 D11 -0.08296 -0.21959 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01134 0.07806 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.08296 0.21959 0.000001000.00000 62 D16 0.11210 -0.22044 0.000001000.00000 63 D17 0.12701 -0.07589 0.000001000.00000 64 D18 0.00228 -0.04686 0.000001000.00000 65 D19 0.09436 -0.12783 0.000001000.00000 66 D20 0.10927 0.01672 0.000001000.00000 67 D21 -0.01546 0.04575 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.07049 -0.27943 0.000001000.00000 70 D24 -0.00144 -0.11134 0.000001000.00000 71 D25 0.00144 0.11134 0.000001000.00000 72 D26 0.07193 -0.16809 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.07049 0.27943 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.07193 0.16809 0.000001000.00000 77 D31 -0.11210 0.22044 0.000001000.00000 78 D32 -0.09436 0.12783 0.000001000.00000 79 D33 -0.00228 0.04686 0.000001000.00000 80 D34 0.01546 -0.04575 0.000001000.00000 81 D35 -0.12701 0.07589 0.000001000.00000 82 D36 -0.10927 -0.01672 0.000001000.00000 83 D37 -0.03894 -0.20000 0.000001000.00000 84 D38 0.01675 -0.11204 0.000001000.00000 85 D39 0.06638 -0.01106 0.000001000.00000 86 D40 -0.05721 -0.10673 0.000001000.00000 87 D41 -0.00152 -0.01877 0.000001000.00000 88 D42 0.04812 0.08221 0.000001000.00000 RFO step: Lambda0=3.327227667D-03 Lambda=-5.21424034D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.04992511 RMS(Int)= 0.00396306 Iteration 2 RMS(Cart)= 0.00550572 RMS(Int)= 0.00054444 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00054442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054442 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61318 -0.00161 0.00000 -0.00020 0.00038 2.61356 R2 8.06046 -0.00498 0.00000 -0.23581 -0.23588 7.82458 R3 2.02245 0.00125 0.00000 0.00065 0.00065 2.02311 R4 2.02771 -0.00050 0.00000 0.00029 0.00029 2.02800 R5 2.57003 0.00013 0.00000 -0.00130 -0.00093 2.56910 R6 2.04097 -0.00038 0.00000 0.00049 0.00049 2.04146 R7 10.69992 0.00325 0.00000 0.14602 0.14562 10.84553 R8 2.02645 -0.00005 0.00000 0.00076 0.00076 2.02721 R9 2.02678 0.00007 0.00000 -0.00061 -0.00061 2.02617 R10 2.57003 0.00013 0.00000 -0.00130 -0.00093 2.56910 R11 2.02678 0.00007 0.00000 -0.00061 -0.00061 2.02617 R12 2.02645 -0.00005 0.00000 0.00076 0.00076 2.02721 R13 2.61318 -0.00161 0.00000 -0.00020 0.00038 2.61356 R14 2.04097 -0.00038 0.00000 0.00049 0.00049 2.04146 R15 2.02771 -0.00050 0.00000 0.00029 0.00029 2.02800 R16 2.02245 0.00125 0.00000 0.00065 0.00065 2.02311 A1 0.88994 0.00173 0.00000 0.03628 0.03694 0.92688 A2 2.10404 0.00106 0.00000 0.00552 0.00610 2.11014 A3 2.15003 -0.00201 0.00000 -0.00755 -0.00892 2.14111 A4 1.33923 0.00011 0.00000 -0.04407 -0.04385 1.29538 A5 2.61854 -0.00110 0.00000 0.02016 0.01944 2.63798 A6 2.02869 0.00099 0.00000 0.00164 0.00235 2.03104 A7 2.21688 0.00225 0.00000 0.00760 0.00639 2.22327 A8 2.04060 -0.00122 0.00000 -0.00463 -0.00417 2.03644 A9 2.02461 -0.00101 0.00000 -0.00389 -0.00333 2.02128 A10 0.39191 0.00068 0.00000 -0.03896 -0.03907 0.35285 A11 2.08901 0.00204 0.00000 -0.00934 -0.00964 2.07937 A12 2.14414 -0.00209 0.00000 0.01058 0.01087 2.15501 A13 1.74680 0.00157 0.00000 0.02174 0.02176 1.76856 A14 2.49389 -0.00192 0.00000 -0.01766 -0.01820 2.47569 A15 2.04007 0.00022 0.00000 -0.00166 -0.00175 2.03832 A16 0.39191 0.00068 0.00000 -0.03896 -0.03907 0.35285 A17 2.49389 -0.00192 0.00000 -0.01766 -0.01820 2.47569 A18 1.74680 0.00157 0.00000 0.02174 0.02176 1.76856 A19 2.14414 -0.00209 0.00000 0.01058 0.01087 2.15501 A20 2.08901 0.00204 0.00000 -0.00934 -0.00964 2.07937 A21 2.04007 0.00022 0.00000 -0.00166 -0.00175 2.03832 A22 2.21688 0.00225 0.00000 0.00760 0.00639 2.22327 A23 2.02461 -0.00101 0.00000 -0.00389 -0.00333 2.02128 A24 2.04060 -0.00122 0.00000 -0.00463 -0.00417 2.03644 A25 0.88994 0.00173 0.00000 0.03628 0.03694 0.92688 A26 2.61854 -0.00110 0.00000 0.02016 0.01944 2.63798 A27 1.33923 0.00011 0.00000 -0.04407 -0.04385 1.29538 A28 2.15003 -0.00201 0.00000 -0.00755 -0.00892 2.14111 A29 2.10404 0.00106 0.00000 0.00552 0.00610 2.11014 A30 2.02869 0.00099 0.00000 0.00164 0.00235 2.03104 D1 2.76841 -0.00141 0.00000 0.05264 0.05167 2.82009 D2 -0.42562 -0.00100 0.00000 0.03032 0.02953 -0.39609 D3 -2.90741 0.00030 0.00000 0.00762 0.00743 -2.89998 D4 0.18175 0.00071 0.00000 -0.01469 -0.01472 0.16703 D5 0.26643 -0.00097 0.00000 0.02284 0.02216 0.28859 D6 -2.92760 -0.00056 0.00000 0.00052 0.00001 -2.92759 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.56542 0.00047 0.00000 -0.03034 -0.03117 1.53425 D9 -0.52932 -0.00105 0.00000 0.03372 0.03324 -0.49608 D10 0.52932 0.00105 0.00000 -0.03372 -0.03324 0.49608 D11 -1.04685 0.00152 0.00000 -0.06406 -0.06440 -1.11126 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.56542 -0.00047 0.00000 0.03034 0.03117 -1.53425 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.04685 -0.00152 0.00000 0.06406 0.06440 1.11126 D16 -2.54875 0.00164 0.00000 -0.03617 -0.03706 -2.58581 D17 -3.09983 0.00065 0.00000 -0.01537 -0.01571 -3.11554 D18 0.19774 -0.00066 0.00000 -0.01189 -0.01150 0.18624 D19 0.64487 0.00123 0.00000 -0.01400 -0.01506 0.62981 D20 0.09378 0.00025 0.00000 0.00679 0.00630 0.10008 D21 -2.89183 -0.00106 0.00000 0.01027 0.01050 -2.88132 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.57599 0.00274 0.00000 -0.05610 -0.05615 -2.63214 D24 0.48025 0.00037 0.00000 -0.01284 -0.01335 0.46691 D25 -0.48025 -0.00037 0.00000 0.01284 0.01335 -0.46691 D26 0.08535 0.00236 0.00000 -0.04327 -0.04280 0.04255 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.57599 -0.00274 0.00000 0.05610 0.05615 2.63214 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.08535 -0.00236 0.00000 0.04327 0.04280 -0.04255 D31 2.54875 -0.00164 0.00000 0.03617 0.03706 2.58581 D32 -0.64487 -0.00123 0.00000 0.01400 0.01506 -0.62981 D33 -0.19774 0.00066 0.00000 0.01189 0.01150 -0.18624 D34 2.89183 0.00106 0.00000 -0.01027 -0.01050 2.88132 D35 3.09983 -0.00065 0.00000 0.01537 0.01571 3.11554 D36 -0.09378 -0.00025 0.00000 -0.00679 -0.00630 -0.10008 D37 -2.76841 0.00141 0.00000 -0.05264 -0.05167 -2.82009 D38 -0.26643 0.00097 0.00000 -0.02284 -0.02216 -0.28859 D39 2.90741 -0.00030 0.00000 -0.00762 -0.00743 2.89998 D40 0.42562 0.00100 0.00000 -0.03032 -0.02953 0.39609 D41 2.92760 0.00056 0.00000 -0.00052 -0.00001 2.92759 D42 -0.18175 -0.00071 0.00000 0.01469 0.01472 -0.16703 Item Value Threshold Converged? Maximum Force 0.004978 0.000450 NO RMS Force 0.001376 0.000300 NO Maximum Displacement 0.158965 0.001800 NO RMS Displacement 0.054151 0.001200 NO Predicted change in Energy=-4.024447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.502913 -0.261265 2.153745 2 6 0 -7.573943 0.720454 2.447064 3 6 0 -7.804587 1.928393 3.026678 4 6 0 -5.398674 -2.071066 -0.313146 5 6 0 -5.629318 -0.863126 0.266468 6 6 0 -4.700349 0.118592 0.559787 7 1 0 -8.192420 -1.254298 1.901502 8 1 0 -6.538229 0.481295 2.254364 9 1 0 -6.665033 -0.623968 0.459168 10 1 0 -3.644874 -0.073064 0.590419 11 1 0 -5.010842 1.111625 0.812030 12 1 0 -9.558388 -0.069608 2.123113 13 1 0 -6.983497 2.603245 3.172215 14 1 0 -8.738022 2.198204 3.480025 15 1 0 -4.465240 -2.340877 -0.766493 16 1 0 -6.219765 -2.745917 -0.458683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383037 0.000000 3 C 2.458510 1.359510 0.000000 4 C 4.358581 4.488110 5.739209 0.000000 5 C 3.490214 3.323295 4.488110 1.359510 0.000000 6 C 4.140590 3.490214 4.358581 2.458510 1.383037 7 H 1.070583 2.140046 3.397934 3.657430 3.065264 8 H 2.102737 1.080294 2.072251 3.795424 2.566187 9 H 2.526054 2.566187 3.795424 2.072251 1.080294 10 H 5.106853 4.417509 5.219617 2.807891 2.160361 11 H 3.984920 3.065264 3.657430 3.397934 2.140046 12 H 1.073172 2.160361 2.807891 5.219617 4.417509 13 H 3.398723 2.102231 1.072751 6.042233 4.721535 14 H 2.804154 2.146121 1.072204 6.615592 5.418739 15 H 5.399572 5.418739 6.615592 1.072204 2.146121 16 H 4.267440 4.721535 6.042233 1.072751 2.102231 6 7 8 9 10 6 C 0.000000 7 H 3.984920 0.000000 8 H 2.526054 2.423457 0.000000 9 H 2.102737 2.193298 2.111970 0.000000 10 H 1.073172 4.877953 3.383420 3.072797 0.000000 11 H 1.070583 4.111811 2.193298 2.423457 1.821667 12 H 5.106853 1.821667 3.072797 3.383420 6.108912 13 H 4.267440 4.237551 2.354439 4.228114 4.997470 14 H 5.399572 3.835256 3.047804 4.624664 6.280815 15 H 2.804154 4.710703 4.624664 3.047804 2.767161 16 H 3.398723 3.418592 4.228114 2.354439 3.856789 11 12 13 14 15 11 H 0.000000 12 H 4.877953 0.000000 13 H 3.418592 3.856789 0.000000 14 H 4.710703 2.767161 1.826790 0.000000 15 H 3.835256 6.280815 6.804365 7.542734 0.000000 16 H 4.237551 4.997470 6.510011 6.804365 1.826790 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901282 -0.189928 0.796979 2 6 0 -0.972312 0.791790 1.090298 3 6 0 -1.202957 1.999729 1.669912 4 6 0 1.202957 -1.999729 -1.669912 5 6 0 0.972312 -0.791790 -1.090298 6 6 0 1.901282 0.189928 -0.796979 7 1 0 -1.590789 -1.182962 0.544736 8 1 0 0.063402 0.552631 0.897598 9 1 0 -0.063402 -0.552631 -0.897598 10 1 0 2.956757 -0.001728 -0.766347 11 1 0 1.590789 1.182962 -0.544736 12 1 0 -2.956757 0.001728 0.766347 13 1 0 -0.381866 2.674581 1.815449 14 1 0 -2.136391 2.269540 2.123259 15 1 0 2.136391 -2.269540 -2.123259 16 1 0 0.381866 -2.674581 -1.815449 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0434611 1.3861441 1.1369471 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 198.9257633175 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) 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) = -231.464067164 A.U. after 11 cycles Convg = 0.4843D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004067076 -0.000311197 -0.008721729 2 6 -0.001318160 -0.004144311 0.009280461 3 6 0.005303930 0.000809361 0.004418051 4 6 -0.005303930 -0.000809361 -0.004418051 5 6 0.001318160 0.004144311 -0.009280461 6 6 -0.004067076 0.000311197 0.008721729 7 1 0.000507541 -0.001046242 0.003074099 8 1 -0.000101020 -0.000901192 -0.000267596 9 1 0.000101020 0.000901192 0.000267596 10 1 -0.000805244 -0.002283686 -0.001677402 11 1 -0.000507541 0.001046242 -0.003074099 12 1 0.000805244 0.002283686 0.001677402 13 1 -0.001996360 0.002360303 -0.000684648 14 1 -0.002404174 0.000122437 -0.004725919 15 1 0.002404174 -0.000122437 0.004725919 16 1 0.001996360 -0.002360303 0.000684648 ------------------------------------------------------------------- Cartesian Forces: Max 0.009280461 RMS 0.003562422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002822409 RMS 0.001349755 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00375 0.00537 0.00609 0.00909 Eigenvalues --- 0.01144 0.01268 0.01515 0.01781 0.01967 Eigenvalues --- 0.02052 0.02138 0.02329 0.02835 0.04143 Eigenvalues --- 0.06853 0.07728 0.13898 0.14676 0.15309 Eigenvalues --- 0.15458 0.15774 0.15791 0.15963 0.16041 Eigenvalues --- 0.17155 0.19335 0.19688 0.34364 0.34435 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34481 0.34595 0.34696 0.40624 0.45217 Eigenvalues --- 0.45496 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D28 D23 D42 D4 1 0.58982 -0.31354 0.31354 0.18713 -0.18713 D30 D26 D39 D3 D25 1 -0.17006 0.17006 0.15226 -0.15226 -0.14348 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05507 0.00531 0.00049 0.00136 2 R2 -0.69114 0.58982 0.00000 0.00375 3 R3 0.00441 0.00462 -0.00669 0.00537 4 R4 0.00362 0.00066 0.00000 0.00609 5 R5 -0.01267 0.00295 0.00000 0.00909 6 R6 0.00130 -0.01021 0.00199 0.01144 7 R7 0.41761 -0.10435 0.00000 0.01268 8 R8 0.00042 0.00047 0.00377 0.01515 9 R9 0.00097 -0.00183 0.00000 0.01781 10 R10 -0.01267 0.00295 -0.00173 0.01967 11 R11 0.00097 -0.00183 0.00000 0.02052 12 R12 0.00042 0.00047 0.00000 0.02138 13 R13 0.05507 0.00531 0.00002 0.02329 14 R14 0.00130 -0.01021 0.00072 0.02835 15 R15 0.00362 0.00066 0.00232 0.04143 16 R16 0.00441 0.00462 0.00000 0.06853 17 A1 0.10385 -0.05555 0.00081 0.07728 18 A2 0.05268 -0.00187 0.00000 0.13898 19 A3 -0.08813 -0.00576 0.00117 0.14676 20 A4 -0.08257 0.03003 -0.00652 0.15309 21 A5 0.00672 -0.06066 0.00000 0.15458 22 A6 0.03340 0.00303 0.00000 0.15774 23 A7 -0.05595 -0.00370 -0.00199 0.15791 24 A8 0.01919 0.00877 0.00000 0.15963 25 A9 0.03798 -0.00711 0.00333 0.16041 26 A10 -0.12603 0.08367 0.00000 0.17155 27 A11 -0.00399 -0.00886 0.00000 0.19335 28 A12 0.02899 0.00670 0.00423 0.19688 29 A13 0.10764 -0.05692 0.00007 0.34364 30 A14 -0.10166 0.04654 0.00083 0.34435 31 A15 -0.00841 0.00549 0.00000 0.34437 32 A16 -0.12603 0.08367 0.00000 0.34437 33 A17 -0.10166 0.04654 -0.00047 0.34438 34 A18 0.10764 -0.05692 0.00000 0.34441 35 A19 0.02899 0.00670 0.00000 0.34441 36 A20 -0.00399 -0.00886 -0.00005 0.34481 37 A21 -0.00841 0.00549 0.00000 0.34595 38 A22 -0.05595 -0.00370 0.00012 0.34696 39 A23 0.03798 -0.00711 0.00039 0.40624 40 A24 0.01919 0.00877 0.00000 0.45217 41 A25 0.10385 -0.05555 -0.00311 0.45496 42 A26 0.00672 -0.06066 0.00000 0.47172 43 A27 -0.08257 0.03003 0.000001000.00000 44 A28 -0.08813 -0.00576 0.000001000.00000 45 A29 0.05268 -0.00187 0.000001000.00000 46 A30 0.03340 0.00303 0.000001000.00000 47 D1 0.02990 -0.10722 0.000001000.00000 48 D2 0.05269 -0.14208 0.000001000.00000 49 D3 -0.07110 -0.15226 0.000001000.00000 50 D4 -0.04831 -0.18713 0.000001000.00000 51 D5 -0.01785 -0.03104 0.000001000.00000 52 D6 0.00494 -0.06591 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01117 0.07040 0.000001000.00000 55 D9 0.09103 0.04261 0.000001000.00000 56 D10 -0.09103 -0.04261 0.000001000.00000 57 D11 -0.07985 0.02779 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01117 -0.07040 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.07985 -0.02779 0.000001000.00000 62 D16 0.12644 0.08572 0.000001000.00000 63 D17 0.13269 -0.08474 0.000001000.00000 64 D18 0.00762 -0.11044 0.000001000.00000 65 D19 0.10447 0.11975 0.000001000.00000 66 D20 0.11071 -0.05072 0.000001000.00000 67 D21 -0.01435 -0.07642 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.08837 0.31354 0.000001000.00000 70 D24 0.00662 0.14348 0.000001000.00000 71 D25 -0.00662 -0.14348 0.000001000.00000 72 D26 0.08176 0.17006 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.08837 -0.31354 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.08176 -0.17006 0.000001000.00000 77 D31 -0.12644 -0.08572 0.000001000.00000 78 D32 -0.10447 -0.11975 0.000001000.00000 79 D33 -0.00762 0.11044 0.000001000.00000 80 D34 0.01435 0.07642 0.000001000.00000 81 D35 -0.13269 0.08474 0.000001000.00000 82 D36 -0.11071 0.05072 0.000001000.00000 83 D37 -0.02990 0.10722 0.000001000.00000 84 D38 0.01785 0.03104 0.000001000.00000 85 D39 0.07110 0.15226 0.000001000.00000 86 D40 -0.05269 0.14208 0.000001000.00000 87 D41 -0.00494 0.06591 0.000001000.00000 88 D42 0.04831 0.18713 0.000001000.00000 RFO step: Lambda0=1.519858897D-03 Lambda=-5.69455492D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.135 Iteration 1 RMS(Cart)= 0.04422848 RMS(Int)= 0.00857532 Iteration 2 RMS(Cart)= 0.01248807 RMS(Int)= 0.00056724 Iteration 3 RMS(Cart)= 0.00002467 RMS(Int)= 0.00056687 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056687 ClnCor: largest displacement from symmetrization is 3.45D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61356 -0.00227 0.00000 -0.00336 -0.00331 2.61025 R2 7.82458 -0.00267 0.00000 -0.28195 -0.28164 7.54294 R3 2.02311 0.00039 0.00000 -0.00271 -0.00271 2.02040 R4 2.02800 -0.00043 0.00000 -0.00028 -0.00028 2.02772 R5 2.56910 0.00061 0.00000 -0.00066 -0.00028 2.56882 R6 2.04146 0.00015 0.00000 0.00461 0.00461 2.04606 R7 10.84553 0.00185 0.00000 0.03485 0.03443 10.87996 R8 2.02721 -0.00014 0.00000 -0.00041 -0.00041 2.02679 R9 2.02617 0.00013 0.00000 0.00098 0.00098 2.02715 R10 2.56910 0.00061 0.00000 -0.00066 -0.00028 2.56882 R11 2.02617 0.00013 0.00000 0.00098 0.00098 2.02715 R12 2.02721 -0.00014 0.00000 -0.00041 -0.00041 2.02679 R13 2.61356 -0.00227 0.00000 -0.00336 -0.00331 2.61025 R14 2.04146 0.00015 0.00000 0.00461 0.00461 2.04606 R15 2.02800 -0.00043 0.00000 -0.00028 -0.00028 2.02772 R16 2.02311 0.00039 0.00000 -0.00271 -0.00271 2.02040 A1 0.92688 0.00109 0.00000 0.02623 0.02655 0.95343 A2 2.11014 0.00065 0.00000 0.00257 0.00213 2.11227 A3 2.14111 -0.00114 0.00000 -0.00200 -0.00313 2.13798 A4 1.29538 0.00056 0.00000 -0.00635 -0.00630 1.28907 A5 2.63798 -0.00079 0.00000 0.02185 0.02173 2.65972 A6 2.03104 0.00056 0.00000 0.00198 0.00172 2.03276 A7 2.22327 0.00147 0.00000 0.00101 0.00095 2.22422 A8 2.03644 -0.00165 0.00000 -0.00335 -0.00343 2.03301 A9 2.02128 0.00022 0.00000 0.00375 0.00367 2.02495 A10 0.35285 0.00081 0.00000 -0.03550 -0.03543 0.31741 A11 2.07937 0.00280 0.00000 0.00627 0.00552 2.08489 A12 2.15501 -0.00282 0.00000 -0.00656 -0.00591 2.14910 A13 1.76856 0.00213 0.00000 0.02908 0.02944 1.79799 A14 2.47569 -0.00242 0.00000 -0.02678 -0.02814 2.44755 A15 2.03832 0.00021 0.00000 -0.00058 -0.00078 2.03754 A16 0.35285 0.00081 0.00000 -0.03550 -0.03543 0.31741 A17 2.47569 -0.00242 0.00000 -0.02678 -0.02814 2.44755 A18 1.76856 0.00213 0.00000 0.02908 0.02944 1.79799 A19 2.15501 -0.00282 0.00000 -0.00656 -0.00591 2.14910 A20 2.07937 0.00280 0.00000 0.00627 0.00552 2.08489 A21 2.03832 0.00021 0.00000 -0.00058 -0.00078 2.03754 A22 2.22327 0.00147 0.00000 0.00101 0.00095 2.22422 A23 2.02128 0.00022 0.00000 0.00375 0.00367 2.02495 A24 2.03644 -0.00165 0.00000 -0.00335 -0.00343 2.03301 A25 0.92688 0.00109 0.00000 0.02623 0.02655 0.95343 A26 2.63798 -0.00079 0.00000 0.02185 0.02173 2.65972 A27 1.29538 0.00056 0.00000 -0.00635 -0.00630 1.28907 A28 2.14111 -0.00114 0.00000 -0.00200 -0.00313 2.13798 A29 2.11014 0.00065 0.00000 0.00257 0.00213 2.11227 A30 2.03104 0.00056 0.00000 0.00198 0.00172 2.03276 D1 2.82009 -0.00156 0.00000 0.03122 0.03149 2.85158 D2 -0.39609 -0.00086 0.00000 0.05528 0.05548 -0.34061 D3 -2.89998 0.00089 0.00000 0.06909 0.06923 -2.83075 D4 0.16703 0.00158 0.00000 0.09315 0.09322 0.26024 D5 0.28859 -0.00106 0.00000 0.00190 0.00178 0.29037 D6 -2.92759 -0.00037 0.00000 0.02595 0.02576 -2.90182 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.53425 0.00000 0.00000 -0.02758 -0.02778 1.50648 D9 -0.49608 -0.00180 0.00000 -0.03261 -0.03256 -0.52864 D10 0.49608 0.00180 0.00000 0.03261 0.03256 0.52864 D11 -1.11126 0.00180 0.00000 0.00502 0.00478 -1.10648 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.53425 0.00000 0.00000 0.02758 0.02778 -1.50648 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11126 -0.00180 0.00000 -0.00502 -0.00478 1.10648 D16 -2.58581 0.00172 0.00000 -0.01050 -0.01133 -2.59713 D17 -3.11554 0.00107 0.00000 0.04600 0.04545 -3.07009 D18 0.18624 -0.00044 0.00000 0.05263 0.05413 0.24037 D19 0.62981 0.00110 0.00000 -0.03411 -0.03496 0.59486 D20 0.10008 0.00045 0.00000 0.02239 0.02182 0.12190 D21 -2.88132 -0.00106 0.00000 0.02902 0.03050 -2.85082 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.63214 0.00243 0.00000 -0.10767 -0.10666 -2.73880 D24 0.46691 -0.00001 0.00000 -0.04746 -0.04763 0.41928 D25 -0.46691 0.00001 0.00000 0.04746 0.04763 -0.41928 D26 0.04255 0.00244 0.00000 -0.06021 -0.05903 -0.01648 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.63214 -0.00243 0.00000 0.10767 0.10666 2.73880 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.04255 -0.00244 0.00000 0.06021 0.05903 0.01648 D31 2.58581 -0.00172 0.00000 0.01050 0.01133 2.59713 D32 -0.62981 -0.00110 0.00000 0.03411 0.03496 -0.59486 D33 -0.18624 0.00044 0.00000 -0.05263 -0.05413 -0.24037 D34 2.88132 0.00106 0.00000 -0.02902 -0.03050 2.85082 D35 3.11554 -0.00107 0.00000 -0.04600 -0.04545 3.07009 D36 -0.10008 -0.00045 0.00000 -0.02239 -0.02182 -0.12190 D37 -2.82009 0.00156 0.00000 -0.03122 -0.03149 -2.85158 D38 -0.28859 0.00106 0.00000 -0.00190 -0.00178 -0.29037 D39 2.89998 -0.00089 0.00000 -0.06909 -0.06923 2.83075 D40 0.39609 0.00086 0.00000 -0.05528 -0.05548 0.34061 D41 2.92759 0.00037 0.00000 -0.02595 -0.02576 2.90182 D42 -0.16703 -0.00158 0.00000 -0.09315 -0.09322 -0.26024 Item Value Threshold Converged? Maximum Force 0.002822 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.134207 0.001800 NO RMS Displacement 0.053576 0.001200 NO Predicted change in Energy=-4.169233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.446595 -0.239124 2.099109 2 6 0 -7.540330 0.750878 2.425503 3 6 0 -7.797389 1.937849 3.036150 4 6 0 -5.405873 -2.080522 -0.322618 5 6 0 -5.662932 -0.893550 0.288029 6 6 0 -4.756667 0.096452 0.614423 7 1 0 -8.121401 -1.234477 1.883232 8 1 0 -6.499711 0.542694 2.210844 9 1 0 -6.703550 -0.685366 0.502688 10 1 0 -3.698602 -0.078890 0.648123 11 1 0 -5.081861 1.091804 0.830300 12 1 0 -9.504660 -0.063782 2.065409 13 1 0 -7.002254 2.645003 3.170392 14 1 0 -8.724374 2.154153 3.530770 15 1 0 -4.478888 -2.296826 -0.817238 16 1 0 -6.201007 -2.787676 -0.456860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381287 0.000000 3 C 2.457382 1.359364 0.000000 4 C 4.301337 4.486078 5.757428 0.000000 5 C 3.384829 3.285965 4.486078 1.359364 0.000000 6 C 3.991551 3.384829 4.301337 2.457382 1.381287 7 H 1.069150 2.138535 3.390848 3.599397 2.950419 8 H 2.100971 1.082731 2.076428 3.807384 2.541695 9 H 2.405389 2.541695 3.807384 2.076428 1.082731 10 H 4.967341 4.313522 5.154606 2.804218 2.156833 11 H 3.834408 2.950419 3.599397 3.390848 2.138535 12 H 1.073024 2.156833 2.804218 5.154606 4.313522 13 H 3.398817 2.105254 1.072533 6.089346 4.756381 14 H 2.802604 2.143072 1.072724 6.617667 5.401508 15 H 5.336845 5.401508 6.617667 1.072724 2.143072 16 H 4.250972 4.756381 6.089346 1.072533 2.105254 6 7 8 9 10 6 C 0.000000 7 H 3.834408 0.000000 8 H 2.405389 2.428073 0.000000 9 H 2.100971 2.053710 2.113641 0.000000 10 H 1.073024 4.735190 3.267212 3.068987 0.000000 11 H 1.069150 3.969767 2.053710 2.428073 1.821296 12 H 4.967341 1.821296 3.068987 3.267212 5.976557 13 H 4.250972 4.237880 2.364950 4.277526 4.969462 14 H 5.336845 3.815858 3.047643 4.616912 6.209228 15 H 2.802604 4.657147 4.616912 3.047643 2.770445 16 H 3.398817 3.402406 4.277526 2.364950 3.849745 11 12 13 14 15 11 H 0.000000 12 H 4.735190 0.000000 13 H 3.402406 3.849745 0.000000 14 H 4.657147 2.770445 1.826609 0.000000 15 H 3.815858 6.209228 6.833026 7.532631 0.000000 16 H 4.237880 4.969462 6.581257 6.833026 1.826609 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844964 -0.167788 0.742343 2 6 0 -0.938699 0.822214 1.068737 3 6 0 -1.195758 2.009185 1.679384 4 6 0 1.195758 -2.009185 -1.679384 5 6 0 0.938699 -0.822214 -1.068737 6 6 0 1.844964 0.167788 -0.742343 7 1 0 -1.519770 -1.163140 0.526466 8 1 0 0.101919 0.614030 0.854078 9 1 0 -0.101919 -0.614030 -0.854078 10 1 0 2.903029 -0.007554 -0.708643 11 1 0 1.519770 1.163140 -0.526466 12 1 0 -2.903029 0.007554 0.708643 13 1 0 -0.400623 2.716339 1.813626 14 1 0 -2.122743 2.225490 2.174004 15 1 0 2.122743 -2.225490 -2.174004 16 1 0 0.400623 -2.716339 -1.813626 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3172656 1.4056717 1.1585202 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 200.1274474455 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.464006825 A.U. after 11 cycles Convg = 0.5837D-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 0.002455910 -0.002791045 -0.004364026 2 6 -0.000888905 0.000331585 0.007839117 3 6 0.005322596 -0.001389852 0.004169311 4 6 -0.005322596 0.001389852 -0.004169311 5 6 0.000888905 -0.000331585 -0.007839117 6 6 -0.002455910 0.002791045 0.004364026 7 1 0.000153504 -0.001602344 0.002759996 8 1 0.000036408 -0.001341956 0.001249498 9 1 -0.000036408 0.001341956 -0.001249498 10 1 -0.000681772 -0.002367645 -0.000220994 11 1 -0.000153504 0.001602344 -0.002759996 12 1 0.000681772 0.002367645 0.000220994 13 1 -0.001576403 0.001916712 -0.000307783 14 1 -0.002419919 0.000671161 -0.005259694 15 1 0.002419919 -0.000671161 0.005259694 16 1 0.001576403 -0.001916712 0.000307783 ------------------------------------------------------------------- Cartesian Forces: Max 0.007839117 RMS 0.002906736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003131114 RMS 0.001368991 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00328 0.00377 0.00623 0.00648 0.00903 Eigenvalues --- 0.01142 0.01225 0.01626 0.01768 0.01955 Eigenvalues --- 0.02021 0.02136 0.02331 0.02998 0.04269 Eigenvalues --- 0.06716 0.07509 0.13718 0.14504 0.15435 Eigenvalues --- 0.15731 0.15855 0.15866 0.15983 0.16062 Eigenvalues --- 0.17339 0.19453 0.19501 0.34370 0.34436 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34482 0.34595 0.34696 0.40342 0.45217 Eigenvalues --- 0.45593 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D28 D23 R7 D31 1 0.44651 -0.31881 0.31881 -0.20682 -0.20024 D16 D30 D26 D13 D8 1 0.20024 -0.19802 0.19802 -0.16572 0.16572 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05639 -0.00198 0.00395 0.00328 2 R2 -0.68020 0.44651 0.00000 0.00377 3 R3 0.00476 -0.00317 0.00000 0.00623 4 R4 0.00380 0.00057 -0.00449 0.00648 5 R5 -0.00657 0.00948 0.00000 0.00903 6 R6 0.00109 -0.00731 0.00324 0.01142 7 R7 0.40380 -0.20682 0.00000 0.01225 8 R8 0.00057 -0.00118 -0.00177 0.01626 9 R9 0.00104 0.00034 0.00000 0.01768 10 R10 -0.00657 0.00948 -0.00150 0.01955 11 R11 0.00104 0.00034 0.00000 0.02021 12 R12 0.00057 -0.00118 0.00000 0.02136 13 R13 0.05639 -0.00198 -0.00052 0.02331 14 R14 0.00109 -0.00731 -0.00112 0.02998 15 R15 0.00380 0.00057 0.00388 0.04269 16 R16 0.00476 -0.00317 0.00000 0.06716 17 A1 0.10304 -0.06285 0.00208 0.07509 18 A2 0.05313 0.00570 0.00000 0.13718 19 A3 -0.08969 -0.02660 0.00134 0.14504 20 A4 -0.08498 0.06030 -0.00582 0.15435 21 A5 0.00694 -0.01926 0.00000 0.15731 22 A6 0.03751 0.02119 0.00000 0.15855 23 A7 -0.05643 -0.02471 -0.00146 0.15866 24 A8 0.02108 0.02502 0.00000 0.15983 25 A9 0.03621 0.00296 0.00267 0.16062 26 A10 -0.12386 0.07660 0.00000 0.17339 27 A11 -0.00601 0.00314 0.00622 0.19453 28 A12 0.02875 -0.00415 0.00000 0.19501 29 A13 0.10783 -0.04839 0.00086 0.34370 30 A14 -0.10085 0.03956 0.00120 0.34436 31 A15 -0.00592 0.01111 0.00000 0.34437 32 A16 -0.12386 0.07660 0.00000 0.34437 33 A17 -0.10085 0.03956 -0.00031 0.34438 34 A18 0.10783 -0.04839 0.00000 0.34441 35 A19 0.02875 -0.00415 0.00000 0.34441 36 A20 -0.00601 0.00314 -0.00052 0.34482 37 A21 -0.00592 0.01111 0.00000 0.34595 38 A22 -0.05643 -0.02471 -0.00011 0.34696 39 A23 0.03621 0.00296 -0.00249 0.40342 40 A24 0.02108 0.02502 0.00000 0.45217 41 A25 0.10304 -0.06285 0.00006 0.45593 42 A26 0.00694 -0.01926 0.00000 0.47172 43 A27 -0.08498 0.06030 0.000001000.00000 44 A28 -0.08969 -0.02660 0.000001000.00000 45 A29 0.05313 0.00570 0.000001000.00000 46 A30 0.03751 0.02119 0.000001000.00000 47 D1 0.02860 -0.15825 0.000001000.00000 48 D2 0.05140 -0.07638 0.000001000.00000 49 D3 -0.07504 -0.15573 0.000001000.00000 50 D4 -0.05224 -0.07386 0.000001000.00000 51 D5 -0.01706 -0.13822 0.000001000.00000 52 D6 0.00574 -0.05635 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01196 0.16572 0.000001000.00000 55 D9 0.09262 0.01005 0.000001000.00000 56 D10 -0.09262 -0.01005 0.000001000.00000 57 D11 -0.08066 0.15567 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01196 -0.16572 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.08066 -0.15567 0.000001000.00000 62 D16 0.13748 0.20024 0.000001000.00000 63 D17 0.13244 0.05493 0.000001000.00000 64 D18 0.01207 -0.01880 0.000001000.00000 65 D19 0.11513 0.11814 0.000001000.00000 66 D20 0.11009 -0.02717 0.000001000.00000 67 D21 -0.01028 -0.10090 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.11064 0.31881 0.000001000.00000 70 D24 0.01701 0.12080 0.000001000.00000 71 D25 -0.01701 -0.12080 0.000001000.00000 72 D26 0.09363 0.19802 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.11064 -0.31881 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.09363 -0.19802 0.000001000.00000 77 D31 -0.13748 -0.20024 0.000001000.00000 78 D32 -0.11513 -0.11814 0.000001000.00000 79 D33 -0.01207 0.01880 0.000001000.00000 80 D34 0.01028 0.10090 0.000001000.00000 81 D35 -0.13244 -0.05493 0.000001000.00000 82 D36 -0.11009 0.02717 0.000001000.00000 83 D37 -0.02860 0.15825 0.000001000.00000 84 D38 0.01706 0.13822 0.000001000.00000 85 D39 0.07504 0.15573 0.000001000.00000 86 D40 -0.05140 0.07638 0.000001000.00000 87 D41 -0.00574 0.05635 0.000001000.00000 88 D42 0.05224 0.07386 0.000001000.00000 RFO step: Lambda0=5.917919911D-03 Lambda=-3.82198199D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.04766570 RMS(Int)= 0.00695765 Iteration 2 RMS(Cart)= 0.00984564 RMS(Int)= 0.00078819 Iteration 3 RMS(Cart)= 0.00002070 RMS(Int)= 0.00078803 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00078803 ClnCor: largest displacement from symmetrization is 1.02D-07 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61025 -0.00030 0.00000 -0.00037 0.00018 2.61044 R2 7.54294 -0.00051 0.00000 -0.26392 -0.26432 7.27862 R3 2.02040 0.00098 0.00000 0.00085 0.00085 2.02125 R4 2.02772 -0.00029 0.00000 -0.00023 -0.00023 2.02750 R5 2.56882 -0.00127 0.00000 -0.00473 -0.00478 2.56405 R6 2.04606 0.00005 0.00000 0.00378 0.00378 2.04984 R7 10.87996 0.00158 0.00000 0.09240 0.09243 10.97239 R8 2.02679 0.00006 0.00000 0.00031 0.00031 2.02710 R9 2.02715 -0.00020 0.00000 -0.00003 -0.00003 2.02713 R10 2.56882 -0.00127 0.00000 -0.00473 -0.00478 2.56405 R11 2.02715 -0.00020 0.00000 -0.00003 -0.00003 2.02713 R12 2.02679 0.00006 0.00000 0.00031 0.00031 2.02710 R13 2.61025 -0.00030 0.00000 -0.00037 0.00018 2.61044 R14 2.04606 0.00005 0.00000 0.00378 0.00378 2.04984 R15 2.02772 -0.00029 0.00000 -0.00023 -0.00023 2.02750 R16 2.02040 0.00098 0.00000 0.00085 0.00085 2.02125 A1 0.95343 0.00144 0.00000 0.03612 0.03702 0.99046 A2 2.11227 0.00109 0.00000 -0.00100 -0.00100 2.11128 A3 2.13798 -0.00152 0.00000 0.00639 0.00614 2.14412 A4 1.28907 0.00087 0.00000 -0.01802 -0.01762 1.27145 A5 2.65972 -0.00180 0.00000 -0.00304 -0.00515 2.65457 A6 2.03276 0.00042 0.00000 -0.00590 -0.00607 2.02670 A7 2.22422 0.00262 0.00000 0.01308 0.01165 2.23587 A8 2.03301 -0.00203 0.00000 -0.01297 -0.01255 2.02046 A9 2.02495 -0.00060 0.00000 -0.00151 -0.00095 2.02400 A10 0.31741 0.00118 0.00000 -0.03654 -0.03661 0.28081 A11 2.08489 0.00250 0.00000 0.00232 0.00168 2.08657 A12 2.14910 -0.00247 0.00000 -0.00481 -0.00432 2.14479 A13 1.79799 0.00154 0.00000 0.03163 0.03148 1.82947 A14 2.44755 -0.00165 0.00000 -0.03050 -0.03182 2.41573 A15 2.03754 0.00014 0.00000 -0.00201 -0.00259 2.03495 A16 0.31741 0.00118 0.00000 -0.03654 -0.03661 0.28081 A17 2.44755 -0.00165 0.00000 -0.03050 -0.03182 2.41573 A18 1.79799 0.00154 0.00000 0.03163 0.03148 1.82947 A19 2.14910 -0.00247 0.00000 -0.00481 -0.00432 2.14479 A20 2.08489 0.00250 0.00000 0.00232 0.00168 2.08657 A21 2.03754 0.00014 0.00000 -0.00201 -0.00259 2.03495 A22 2.22422 0.00262 0.00000 0.01308 0.01165 2.23587 A23 2.02495 -0.00060 0.00000 -0.00151 -0.00095 2.02400 A24 2.03301 -0.00203 0.00000 -0.01297 -0.01255 2.02046 A25 0.95343 0.00144 0.00000 0.03612 0.03702 0.99046 A26 2.65972 -0.00180 0.00000 -0.00304 -0.00515 2.65457 A27 1.28907 0.00087 0.00000 -0.01802 -0.01762 1.27145 A28 2.13798 -0.00152 0.00000 0.00639 0.00614 2.14412 A29 2.11227 0.00109 0.00000 -0.00100 -0.00100 2.11128 A30 2.03276 0.00042 0.00000 -0.00590 -0.00607 2.02670 D1 2.85158 -0.00143 0.00000 0.05410 0.05279 2.90437 D2 -0.34061 -0.00192 0.00000 0.01912 0.01828 -0.32233 D3 -2.83075 0.00137 0.00000 0.08826 0.08757 -2.74318 D4 0.26024 0.00088 0.00000 0.05328 0.05306 0.31330 D5 0.29037 0.00017 0.00000 0.05704 0.05590 0.34628 D6 -2.90182 -0.00032 0.00000 0.02207 0.02140 -2.88042 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.50648 -0.00033 0.00000 -0.08363 -0.08409 1.42238 D9 -0.52864 -0.00186 0.00000 -0.03251 -0.03322 -0.56186 D10 0.52864 0.00186 0.00000 0.03251 0.03322 0.56186 D11 -1.10648 0.00153 0.00000 -0.05112 -0.05088 -1.15735 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.50648 0.00033 0.00000 0.08363 0.08409 -1.42238 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10648 -0.00153 0.00000 0.05112 0.05088 1.15735 D16 -2.59713 0.00122 0.00000 -0.05323 -0.05469 -2.65182 D17 -3.07009 0.00011 0.00000 -0.02142 -0.02204 -3.09213 D18 0.24037 -0.00120 0.00000 0.01107 0.01227 0.25264 D19 0.59486 0.00174 0.00000 -0.01810 -0.01983 0.57502 D20 0.12190 0.00063 0.00000 0.01371 0.01282 0.13472 D21 -2.85082 -0.00068 0.00000 0.04619 0.04712 -2.80370 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.73880 0.00313 0.00000 -0.10158 -0.10105 -2.83985 D24 0.41928 0.00049 0.00000 -0.02503 -0.02566 0.39362 D25 -0.41928 -0.00049 0.00000 0.02503 0.02566 -0.39362 D26 -0.01648 0.00264 0.00000 -0.07654 -0.07539 -0.09187 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.73880 -0.00313 0.00000 0.10158 0.10105 2.83985 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.01648 -0.00264 0.00000 0.07654 0.07539 0.09187 D31 2.59713 -0.00122 0.00000 0.05323 0.05469 2.65182 D32 -0.59486 -0.00174 0.00000 0.01810 0.01983 -0.57502 D33 -0.24037 0.00120 0.00000 -0.01107 -0.01227 -0.25264 D34 2.85082 0.00068 0.00000 -0.04619 -0.04712 2.80370 D35 3.07009 -0.00011 0.00000 0.02142 0.02204 3.09213 D36 -0.12190 -0.00063 0.00000 -0.01371 -0.01282 -0.13472 D37 -2.85158 0.00143 0.00000 -0.05410 -0.05279 -2.90437 D38 -0.29037 -0.00017 0.00000 -0.05704 -0.05590 -0.34628 D39 2.83075 -0.00137 0.00000 -0.08826 -0.08757 2.74318 D40 0.34061 0.00192 0.00000 -0.01912 -0.01828 0.32233 D41 2.90182 0.00032 0.00000 -0.02207 -0.02140 2.88042 D42 -0.26024 -0.00088 0.00000 -0.05328 -0.05306 -0.31330 Item Value Threshold Converged? Maximum Force 0.003131 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.163850 0.001800 NO RMS Displacement 0.054940 0.001200 NO Predicted change in Energy= 9.722861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.388135 -0.214445 2.061594 2 6 0 -7.516807 0.800424 2.406629 3 6 0 -7.796855 1.962033 3.049468 4 6 0 -5.406407 -2.104706 -0.335936 5 6 0 -5.686455 -0.943096 0.306903 6 6 0 -4.815127 0.071772 0.651938 7 1 0 -8.034695 -1.209865 1.893501 8 1 0 -6.468413 0.611652 2.201993 9 1 0 -6.734849 -0.754325 0.511539 10 1 0 -3.754038 -0.070835 0.721786 11 1 0 -5.168567 1.067193 0.820031 12 1 0 -9.449224 -0.071838 1.991746 13 1 0 -7.015949 2.679929 3.209110 14 1 0 -8.719015 2.131699 3.570563 15 1 0 -4.484246 -2.274371 -0.857031 16 1 0 -6.187313 -2.822602 -0.495578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381383 0.000000 3 C 2.462227 1.356836 0.000000 4 C 4.267545 4.518321 5.806338 0.000000 5 C 3.302870 3.286167 4.518321 1.356836 0.000000 6 C 3.851680 3.302870 4.267545 2.462227 1.381383 7 H 1.069597 2.138404 3.384342 3.560762 2.846522 8 H 2.094631 1.084730 2.075211 3.866205 2.572949 9 H 2.329699 2.572949 3.866205 2.075211 1.084730 10 H 4.826030 4.213812 5.088715 2.825903 2.160371 11 H 3.680991 2.846522 3.560762 3.384342 2.138404 12 H 1.072905 2.160371 2.825903 5.088715 4.213812 13 H 3.402512 2.104133 1.072695 6.168525 4.828734 14 H 2.809067 2.138304 1.072710 6.646896 5.413157 15 H 5.291694 5.413157 6.646896 1.072710 2.138304 16 H 4.264414 4.828734 6.168525 1.072695 2.104133 6 7 8 9 10 6 C 0.000000 7 H 3.680991 0.000000 8 H 2.329699 2.422051 0.000000 9 H 2.094631 1.951137 2.189638 0.000000 10 H 1.072905 4.581957 3.166170 3.065386 0.000000 11 H 1.069597 3.814712 1.951137 2.422051 1.818144 12 H 4.826030 1.818144 3.065386 3.166170 5.835061 13 H 4.264414 4.230741 2.364709 4.376072 4.938982 14 H 5.291694 3.800906 3.041174 4.650127 6.133326 15 H 2.809067 4.615657 4.650127 3.041174 2.807391 16 H 3.402512 3.423658 4.376072 2.364709 3.869758 11 12 13 14 15 11 H 0.000000 12 H 4.581957 0.000000 13 H 3.423658 3.869758 0.000000 14 H 4.615657 2.807391 1.825278 0.000000 15 H 3.800906 6.133326 6.891162 7.546544 0.000000 16 H 4.230741 4.938982 6.684998 6.891162 1.825278 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.786504 -0.143108 0.704828 2 6 0 -0.915176 0.871760 1.049863 3 6 0 -1.195224 2.033370 1.692702 4 6 0 1.195224 -2.033370 -1.692702 5 6 0 0.915176 -0.871760 -1.049863 6 6 0 1.786504 0.143108 -0.704828 7 1 0 -1.433064 -1.138529 0.536735 8 1 0 0.133218 0.682989 0.845227 9 1 0 -0.133218 -0.682989 -0.845227 10 1 0 2.847593 0.000502 -0.634980 11 1 0 1.433064 1.138529 -0.536735 12 1 0 -2.847593 -0.000502 0.634980 13 1 0 -0.414318 2.751265 1.852344 14 1 0 -2.117385 2.203035 2.213797 15 1 0 2.117385 -2.203035 -2.213797 16 1 0 0.414318 -2.751265 -1.852344 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6258221 1.4058481 1.1680625 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 200.8476915162 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.462907554 A.U. after 12 cycles Convg = 0.1670D-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 0.000633925 -0.004921869 -0.004012166 2 6 -0.000314587 -0.000777501 0.009580691 3 6 0.005313209 -0.002368470 0.004771033 4 6 -0.005313209 0.002368470 -0.004771033 5 6 0.000314587 0.000777501 -0.009580691 6 6 -0.000633925 0.004921869 0.004012166 7 1 -0.000251282 -0.000784260 0.003651569 8 1 0.001020141 -0.001625465 0.000407820 9 1 -0.001020141 0.001625465 -0.000407820 10 1 -0.000532050 -0.003207844 0.000173406 11 1 0.000251282 0.000784260 -0.003651569 12 1 0.000532050 0.003207844 -0.000173406 13 1 -0.001734954 0.002141909 -0.001164220 14 1 -0.002859202 0.001356178 -0.005732158 15 1 0.002859202 -0.001356178 0.005732158 16 1 0.001734954 -0.002141909 0.001164220 ------------------------------------------------------------------- Cartesian Forces: Max 0.009580691 RMS 0.003354783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003566787 RMS 0.001414548 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00357 0.00378 0.00644 0.00652 0.00916 Eigenvalues --- 0.01193 0.01251 0.01634 0.01835 0.01964 Eigenvalues --- 0.02134 0.02142 0.02379 0.03213 0.04335 Eigenvalues --- 0.06456 0.07161 0.13551 0.14283 0.15496 Eigenvalues --- 0.15865 0.15915 0.15915 0.15957 0.16043 Eigenvalues --- 0.17857 0.19461 0.19822 0.34373 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34484 0.34595 0.34708 0.40096 0.45217 Eigenvalues --- 0.45712 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D28 D23 D3 D39 1 0.46827 -0.29466 0.29466 -0.24639 0.24639 D4 D42 D13 D8 D30 1 -0.21232 0.21232 -0.15156 0.15156 -0.15127 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04811 -0.00076 0.00339 0.00357 2 R2 -0.66291 0.46827 0.00000 0.00378 3 R3 0.00578 0.00168 -0.00538 0.00644 4 R4 0.00473 0.00044 0.00000 0.00652 5 R5 0.00884 0.01094 0.00000 0.00916 6 R6 0.00117 -0.01695 0.00000 0.01193 7 R7 0.30773 -0.02430 0.00148 0.01251 8 R8 0.00144 0.00035 0.00235 0.01634 9 R9 0.00194 -0.00203 0.00000 0.01835 10 R10 0.00884 0.01094 -0.00181 0.01964 11 R11 0.00194 -0.00203 0.00000 0.02134 12 R12 0.00144 0.00035 0.00000 0.02142 13 R13 0.04811 -0.00076 0.00056 0.02379 14 R14 0.00117 -0.01695 -0.00267 0.03213 15 R15 0.00473 0.00044 0.00510 0.04335 16 R16 0.00578 0.00168 0.00000 0.06456 17 A1 0.08953 -0.04414 0.00341 0.07161 18 A2 0.04452 0.01259 0.00000 0.13551 19 A3 -0.08163 -0.02817 0.00136 0.14283 20 A4 -0.09424 -0.01335 -0.00497 0.15496 21 A5 0.02345 0.02748 0.00000 0.15865 22 A6 0.03979 0.02003 -0.00087 0.15915 23 A7 -0.02944 -0.02093 0.00000 0.15915 24 A8 0.00894 0.02395 0.00000 0.15957 25 A9 0.02142 -0.00075 0.00356 0.16043 26 A10 -0.11084 0.05955 0.00000 0.17857 27 A11 0.01513 -0.01110 0.00582 0.19461 28 A12 -0.00918 0.01002 0.00000 0.19822 29 A13 0.10493 -0.04839 -0.00003 0.34373 30 A14 -0.10636 0.04896 0.00000 0.34437 31 A15 -0.00379 0.00953 0.00000 0.34437 32 A16 -0.11084 0.05955 -0.00008 0.34438 33 A17 -0.10636 0.04896 0.00015 0.34441 34 A18 0.10493 -0.04839 0.00000 0.34441 35 A19 -0.00918 0.01002 0.00000 0.34441 36 A20 0.01513 -0.01110 -0.00088 0.34484 37 A21 -0.00379 0.00953 0.00000 0.34595 38 A22 -0.02944 -0.02093 0.00143 0.34708 39 A23 0.02142 -0.00075 -0.00172 0.40096 40 A24 0.00894 0.02395 0.00000 0.45217 41 A25 0.08953 -0.04414 0.00001 0.45712 42 A26 0.02345 0.02748 0.00000 0.47172 43 A27 -0.09424 -0.01335 0.000001000.00000 44 A28 -0.08163 -0.02817 0.000001000.00000 45 A29 0.04452 0.01259 0.000001000.00000 46 A30 0.03979 0.02003 0.000001000.00000 47 D1 0.05933 -0.10844 0.000001000.00000 48 D2 0.07428 -0.07437 0.000001000.00000 49 D3 -0.06751 -0.24639 0.000001000.00000 50 D4 -0.05256 -0.21232 0.000001000.00000 51 D5 -0.00233 -0.13975 0.000001000.00000 52 D6 0.01262 -0.10568 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02393 0.15156 0.000001000.00000 55 D9 0.10674 0.11987 0.000001000.00000 56 D10 -0.10674 -0.11987 0.000001000.00000 57 D11 -0.08281 0.03169 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02393 -0.15156 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.08281 -0.03169 0.000001000.00000 62 D16 0.04183 0.14908 0.000001000.00000 63 D17 0.15890 -0.01667 0.000001000.00000 64 D18 0.14643 -0.06795 0.000001000.00000 65 D19 0.02738 0.11393 0.000001000.00000 66 D20 0.14445 -0.05183 0.000001000.00000 67 D21 0.13197 -0.10310 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.17016 0.29466 0.000001000.00000 70 D24 -0.09522 0.14339 0.000001000.00000 71 D25 0.09522 -0.14339 0.000001000.00000 72 D26 -0.07494 0.15127 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.17016 -0.29466 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07494 -0.15127 0.000001000.00000 77 D31 -0.04183 -0.14908 0.000001000.00000 78 D32 -0.02738 -0.11393 0.000001000.00000 79 D33 -0.14643 0.06795 0.000001000.00000 80 D34 -0.13197 0.10310 0.000001000.00000 81 D35 -0.15890 0.01667 0.000001000.00000 82 D36 -0.14445 0.05183 0.000001000.00000 83 D37 -0.05933 0.10844 0.000001000.00000 84 D38 0.00233 0.13975 0.000001000.00000 85 D39 0.06751 0.24639 0.000001000.00000 86 D40 -0.07428 0.07437 0.000001000.00000 87 D41 -0.01262 0.10568 0.000001000.00000 88 D42 0.05256 0.21232 0.000001000.00000 RFO step: Lambda0=5.621844808D-03 Lambda=-4.50384429D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.04973830 RMS(Int)= 0.00840818 Iteration 2 RMS(Cart)= 0.01151749 RMS(Int)= 0.00079814 Iteration 3 RMS(Cart)= 0.00003186 RMS(Int)= 0.00079777 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00079777 ClnCor: largest displacement from symmetrization is 1.05D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 -0.00033 0.00000 -0.00114 -0.00130 2.60913 R2 7.27862 0.00174 0.00000 -0.27718 -0.27771 7.00091 R3 2.02125 0.00007 0.00000 -0.00207 -0.00207 2.01918 R4 2.02750 -0.00009 0.00000 -0.00017 -0.00017 2.02732 R5 2.56405 -0.00079 0.00000 -0.00599 -0.00676 2.55729 R6 2.04984 0.00119 0.00000 0.00994 0.00994 2.05979 R7 10.97239 0.00073 0.00000 -0.01149 -0.01071 10.96168 R8 2.02710 0.00000 0.00000 -0.00060 -0.00060 2.02650 R9 2.02713 -0.00011 0.00000 0.00142 0.00142 2.02855 R10 2.56405 -0.00079 0.00000 -0.00599 -0.00676 2.55729 R11 2.02713 -0.00011 0.00000 0.00142 0.00142 2.02855 R12 2.02710 0.00000 0.00000 -0.00060 -0.00060 2.02650 R13 2.61044 -0.00033 0.00000 -0.00114 -0.00130 2.60913 R14 2.04984 0.00119 0.00000 0.00994 0.00994 2.05979 R15 2.02750 -0.00009 0.00000 -0.00017 -0.00017 2.02732 R16 2.02125 0.00007 0.00000 -0.00207 -0.00207 2.01918 A1 0.99046 0.00087 0.00000 0.02437 0.02523 1.01569 A2 2.11128 0.00083 0.00000 -0.00653 -0.00934 2.10193 A3 2.14412 -0.00111 0.00000 0.00933 0.01013 2.15426 A4 1.27145 0.00135 0.00000 0.02449 0.02648 1.29794 A5 2.65457 -0.00205 0.00000 -0.02610 -0.02734 2.62723 A6 2.02670 0.00023 0.00000 -0.00633 -0.00717 2.01952 A7 2.23587 0.00227 0.00000 0.01153 0.01140 2.24727 A8 2.02046 -0.00217 0.00000 -0.01268 -0.01266 2.00780 A9 2.02400 -0.00011 0.00000 0.00057 0.00066 2.02466 A10 0.28081 0.00138 0.00000 -0.02872 -0.02863 0.25218 A11 2.08657 0.00236 0.00000 0.01034 0.00972 2.09629 A12 2.14479 -0.00212 0.00000 -0.01210 -0.01162 2.13316 A13 1.82947 0.00116 0.00000 0.03098 0.03111 1.86059 A14 2.41573 -0.00101 0.00000 -0.03340 -0.03437 2.38136 A15 2.03495 0.00007 0.00000 -0.00143 -0.00177 2.03318 A16 0.28081 0.00138 0.00000 -0.02872 -0.02863 0.25218 A17 2.41573 -0.00101 0.00000 -0.03340 -0.03437 2.38136 A18 1.82947 0.00116 0.00000 0.03098 0.03111 1.86059 A19 2.14479 -0.00212 0.00000 -0.01210 -0.01162 2.13316 A20 2.08657 0.00236 0.00000 0.01034 0.00972 2.09629 A21 2.03495 0.00007 0.00000 -0.00143 -0.00177 2.03318 A22 2.23587 0.00227 0.00000 0.01153 0.01140 2.24727 A23 2.02400 -0.00011 0.00000 0.00057 0.00066 2.02466 A24 2.02046 -0.00217 0.00000 -0.01268 -0.01266 2.00780 A25 0.99046 0.00087 0.00000 0.02437 0.02523 1.01569 A26 2.65457 -0.00205 0.00000 -0.02610 -0.02734 2.62723 A27 1.27145 0.00135 0.00000 0.02449 0.02648 1.29794 A28 2.14412 -0.00111 0.00000 0.00933 0.01013 2.15426 A29 2.11128 0.00083 0.00000 -0.00653 -0.00934 2.10193 A30 2.02670 0.00023 0.00000 -0.00633 -0.00717 2.01952 D1 2.90437 -0.00162 0.00000 0.03392 0.03343 2.93780 D2 -0.32233 -0.00185 0.00000 0.02507 0.02481 -0.29752 D3 -2.74318 0.00146 0.00000 0.14769 0.14723 -2.59595 D4 0.31330 0.00123 0.00000 0.13884 0.13861 0.45191 D5 0.34628 0.00046 0.00000 0.06310 0.06259 0.40886 D6 -2.88042 0.00023 0.00000 0.05425 0.05397 -2.82646 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.42238 0.00006 0.00000 -0.07432 -0.07363 1.34876 D9 -0.56186 -0.00205 0.00000 -0.09478 -0.09413 -0.65598 D10 0.56186 0.00205 0.00000 0.09478 0.09413 0.65598 D11 -1.15735 0.00211 0.00000 0.02046 0.02050 -1.13685 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.42238 -0.00006 0.00000 0.07432 0.07363 -1.34876 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.15735 -0.00211 0.00000 -0.02046 -0.02050 1.13685 D16 -2.65182 0.00142 0.00000 -0.03294 -0.03389 -2.68572 D17 -3.09213 0.00061 0.00000 0.02162 0.02109 -3.07104 D18 0.25264 -0.00130 0.00000 0.04075 0.04202 0.29466 D19 0.57502 0.00174 0.00000 -0.02353 -0.02466 0.55036 D20 0.13472 0.00093 0.00000 0.03104 0.03033 0.16504 D21 -2.80370 -0.00098 0.00000 0.05017 0.05126 -2.75245 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.83985 0.00357 0.00000 -0.10418 -0.10338 -2.94322 D24 0.39362 0.00029 0.00000 -0.04712 -0.04745 0.34616 D25 -0.39362 -0.00029 0.00000 0.04712 0.04745 -0.34616 D26 -0.09187 0.00328 0.00000 -0.05706 -0.05593 -0.14780 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.83985 -0.00357 0.00000 0.10418 0.10338 2.94322 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.09187 -0.00328 0.00000 0.05706 0.05593 0.14780 D31 2.65182 -0.00142 0.00000 0.03294 0.03389 2.68572 D32 -0.57502 -0.00174 0.00000 0.02353 0.02466 -0.55036 D33 -0.25264 0.00130 0.00000 -0.04075 -0.04202 -0.29466 D34 2.80370 0.00098 0.00000 -0.05017 -0.05126 2.75245 D35 3.09213 -0.00061 0.00000 -0.02162 -0.02109 3.07104 D36 -0.13472 -0.00093 0.00000 -0.03104 -0.03033 -0.16504 D37 -2.90437 0.00162 0.00000 -0.03392 -0.03343 -2.93780 D38 -0.34628 -0.00046 0.00000 -0.06310 -0.06259 -0.40886 D39 2.74318 -0.00146 0.00000 -0.14769 -0.14723 2.59595 D40 0.32233 0.00185 0.00000 -0.02507 -0.02481 0.29752 D41 2.88042 -0.00023 0.00000 -0.05425 -0.05397 2.82646 D42 -0.31330 -0.00123 0.00000 -0.13884 -0.13861 -0.45191 Item Value Threshold Converged? Maximum Force 0.003567 0.000450 NO RMS Force 0.001415 0.000300 NO Maximum Displacement 0.207548 0.001800 NO RMS Displacement 0.057379 0.001200 NO Predicted change in Energy= 9.132661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.330367 -0.199887 2.009592 2 6 0 -7.485522 0.825935 2.384076 3 6 0 -7.780351 1.964957 3.052665 4 6 0 -5.422911 -2.107630 -0.339133 5 6 0 -5.717740 -0.968607 0.329456 6 6 0 -4.872894 0.057214 0.703940 7 1 0 -7.969537 -1.203876 1.950363 8 1 0 -6.429072 0.651054 2.180578 9 1 0 -6.774190 -0.793727 0.532954 10 1 0 -3.814780 -0.065348 0.831615 11 1 0 -5.233725 1.061203 0.763169 12 1 0 -9.388482 -0.077324 1.881917 13 1 0 -7.021183 2.704427 3.216487 14 1 0 -8.692019 2.083714 3.606815 15 1 0 -4.511243 -2.226386 -0.893283 16 1 0 -6.182079 -2.847099 -0.502955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380693 0.000000 3 C 2.465171 1.353259 0.000000 4 C 4.196343 4.502892 5.800671 0.000000 5 C 3.199939 3.250676 4.502892 1.353259 0.000000 6 C 3.704720 3.199939 4.196343 2.465171 1.380693 7 H 1.068504 2.131316 3.360411 3.541733 2.784471 8 H 2.090039 1.089991 2.076736 3.869320 2.560458 9 H 2.225936 2.560458 3.869320 2.076736 1.089991 10 H 4.668646 4.083976 4.978048 2.850903 2.165479 11 H 3.568349 2.784471 3.541733 3.360411 2.131316 12 H 1.072813 2.165479 2.850903 4.978048 4.083976 13 H 3.406699 2.106478 1.072375 6.192964 4.850267 14 H 2.810114 2.129022 1.073463 6.620040 5.376251 15 H 5.207599 5.376251 6.620040 1.073463 2.129022 16 H 4.235065 4.850267 6.192964 1.072375 2.106478 6 7 8 9 10 6 C 0.000000 7 H 3.568349 0.000000 8 H 2.225936 2.422147 0.000000 9 H 2.090039 1.898979 2.218369 0.000000 10 H 1.072813 4.450825 3.027780 3.062326 0.000000 11 H 1.068504 3.744954 1.898979 2.422147 1.813065 12 H 4.668646 1.813065 3.062326 3.027780 5.671810 13 H 4.235065 4.216310 2.374878 4.415816 4.862128 14 H 5.207599 3.751540 3.034402 4.626699 6.008965 15 H 2.810114 4.592564 4.626699 3.034402 2.851389 16 H 3.406699 3.451661 4.415816 2.374878 3.888871 11 12 13 14 15 11 H 0.000000 12 H 4.450825 0.000000 13 H 3.451661 3.888871 0.000000 14 H 4.592564 2.851389 1.824645 0.000000 15 H 3.751540 6.008965 6.892236 7.503780 0.000000 16 H 4.216310 4.862128 6.734819 6.892236 1.824645 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.728737 -0.128550 0.652826 2 6 0 -0.883891 0.897271 1.027310 3 6 0 -1.178720 2.036294 1.695899 4 6 0 1.178720 -2.036294 -1.695899 5 6 0 0.883891 -0.897271 -1.027310 6 6 0 1.728737 0.128550 -0.652826 7 1 0 -1.367906 -1.132539 0.593597 8 1 0 0.172559 0.722391 0.823812 9 1 0 -0.172559 -0.722391 -0.823812 10 1 0 2.786851 0.005988 -0.525151 11 1 0 1.367906 1.132539 -0.593597 12 1 0 -2.786851 -0.005988 0.525151 13 1 0 -0.419552 2.775763 1.859721 14 1 0 -2.090388 2.155050 2.250049 15 1 0 2.090388 -2.155050 -2.250049 16 1 0 0.419552 -2.775763 -1.859721 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8978784 1.4315279 1.1948898 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 202.1598423130 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.462259264 A.U. after 12 cycles Convg = 0.2193D-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 -0.000579003 -0.009164990 -0.001108529 2 6 -0.001310025 0.002696645 0.010632895 3 6 0.004817286 -0.004480933 0.004724364 4 6 -0.004817286 0.004480933 -0.004724364 5 6 0.001310025 -0.002696645 -0.010632895 6 6 0.000579003 0.009164990 0.001108529 7 1 -0.000292551 -0.001593569 0.003260763 8 1 0.003461549 -0.002142006 -0.000101540 9 1 -0.003461549 0.002142006 0.000101540 10 1 -0.000703497 -0.004451207 0.001487425 11 1 0.000292551 0.001593569 -0.003260763 12 1 0.000703497 0.004451207 -0.001487425 13 1 -0.001080006 0.001815868 -0.001314825 14 1 -0.003010539 0.002552263 -0.006478540 15 1 0.003010539 -0.002552263 0.006478540 16 1 0.001080006 -0.001815868 0.001314825 ------------------------------------------------------------------- Cartesian Forces: Max 0.010632895 RMS 0.004027575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004216029 RMS 0.001745815 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00056 0.00382 0.00642 0.00684 0.00941 Eigenvalues --- 0.01176 0.01298 0.01638 0.01987 0.01991 Eigenvalues --- 0.02139 0.02325 0.02448 0.03392 0.04352 Eigenvalues --- 0.06363 0.07058 0.12975 0.13801 0.15543 Eigenvalues --- 0.15908 0.15949 0.15953 0.15973 0.16033 Eigenvalues --- 0.18301 0.19438 0.20059 0.34372 0.34437 Eigenvalues --- 0.34437 0.34438 0.34440 0.34441 0.34441 Eigenvalues --- 0.34478 0.34595 0.34692 0.39908 0.45217 Eigenvalues --- 0.45743 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D4 D42 1 0.51474 -0.28825 0.28825 -0.24951 0.24951 D23 D28 D5 D38 D10 1 0.19456 -0.19456 -0.17754 0.17754 -0.16943 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03379 -0.00783 0.00061 0.00056 2 R2 -0.55151 0.51474 0.00000 0.00382 3 R3 0.00482 -0.00380 0.00604 0.00642 4 R4 0.00382 0.00008 0.00000 0.00684 5 R5 0.02140 0.01597 0.00000 0.00941 6 R6 0.00024 -0.03208 0.00000 0.01176 7 R7 0.30042 0.14567 0.00101 0.01298 8 R8 0.00092 -0.00057 0.00247 0.01638 9 R9 0.00122 -0.00086 -0.00261 0.01987 10 R10 0.02140 0.01597 0.00000 0.01991 11 R11 0.00122 -0.00086 0.00000 0.02139 12 R12 0.00092 -0.00057 0.00000 0.02325 13 R13 0.03379 -0.00783 -0.00110 0.02448 14 R14 0.00024 -0.03208 -0.00494 0.03392 15 R15 0.00382 0.00008 0.00559 0.04352 16 R16 0.00482 -0.00380 0.00000 0.06363 17 A1 0.07841 -0.02710 0.00514 0.07058 18 A2 0.03632 0.01819 0.00000 0.12975 19 A3 -0.07343 -0.01714 0.00145 0.13801 20 A4 -0.10934 -0.07516 -0.00248 0.15543 21 A5 0.04875 0.08999 0.00000 0.15908 22 A6 0.04300 0.01100 -0.00064 0.15949 23 A7 0.00184 -0.03235 0.00000 0.15953 24 A8 -0.01551 0.03104 0.00000 0.15973 25 A9 0.00608 0.00412 0.00318 0.16033 26 A10 -0.09839 0.04454 0.00000 0.18301 27 A11 0.00295 -0.01597 0.00800 0.19438 28 A12 0.00851 0.01648 0.00000 0.20059 29 A13 0.07603 -0.04783 0.00125 0.34372 30 A14 -0.07832 0.05274 0.00000 0.34437 31 A15 -0.00507 0.00540 0.00000 0.34437 32 A16 -0.09839 0.04454 0.00029 0.34438 33 A17 -0.07832 0.05274 0.00138 0.34440 34 A18 0.07603 -0.04783 0.00000 0.34441 35 A19 0.00851 0.01648 0.00000 0.34441 36 A20 0.00295 -0.01597 -0.00276 0.34478 37 A21 -0.00507 0.00540 0.00000 0.34595 38 A22 0.00184 -0.03235 0.00457 0.34692 39 A23 0.00608 0.00412 -0.00187 0.39908 40 A24 -0.01551 0.03104 0.00000 0.45217 41 A25 0.07841 -0.02710 0.00398 0.45743 42 A26 0.04875 0.08999 0.00000 0.47172 43 A27 -0.10934 -0.07516 0.000001000.00000 44 A28 -0.07343 -0.01714 0.000001000.00000 45 A29 0.03632 0.01819 0.000001000.00000 46 A30 0.04300 0.01100 0.000001000.00000 47 D1 0.15164 -0.07379 0.000001000.00000 48 D2 0.04911 -0.03505 0.000001000.00000 49 D3 0.00459 -0.28825 0.000001000.00000 50 D4 -0.09794 -0.24951 0.000001000.00000 51 D5 0.06177 -0.17754 0.000001000.00000 52 D6 -0.04075 -0.13880 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03050 0.10170 0.000001000.00000 55 D9 0.11451 0.16943 0.000001000.00000 56 D10 -0.11451 -0.16943 0.000001000.00000 57 D11 -0.08401 -0.06773 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03050 -0.10170 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.08401 0.06773 0.000001000.00000 62 D16 -0.20077 0.11159 0.000001000.00000 63 D17 0.02905 -0.00613 0.000001000.00000 64 D18 -0.00468 -0.03849 0.000001000.00000 65 D19 -0.09644 0.07135 0.000001000.00000 66 D20 0.13338 -0.04636 0.000001000.00000 67 D21 0.09965 -0.07872 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.26001 0.19456 0.000001000.00000 70 D24 -0.19681 0.10288 0.000001000.00000 71 D25 0.19681 -0.10288 0.000001000.00000 72 D26 -0.06320 0.09168 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.26001 -0.19456 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.06320 -0.09168 0.000001000.00000 77 D31 0.20077 -0.11159 0.000001000.00000 78 D32 0.09644 -0.07135 0.000001000.00000 79 D33 0.00468 0.03849 0.000001000.00000 80 D34 -0.09965 0.07872 0.000001000.00000 81 D35 -0.02905 0.00613 0.000001000.00000 82 D36 -0.13338 0.04636 0.000001000.00000 83 D37 -0.15164 0.07379 0.000001000.00000 84 D38 -0.06177 0.17754 0.000001000.00000 85 D39 -0.00459 0.28825 0.000001000.00000 86 D40 -0.04911 0.03505 0.000001000.00000 87 D41 0.04075 0.13880 0.000001000.00000 88 D42 0.09794 0.24951 0.000001000.00000 RFO step: Lambda0=9.493075425D-04 Lambda=-5.78962543D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.05148063 RMS(Int)= 0.00547310 Iteration 2 RMS(Cart)= 0.00710019 RMS(Int)= 0.00071623 Iteration 3 RMS(Cart)= 0.00001319 RMS(Int)= 0.00071618 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071618 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60913 0.00227 0.00000 0.00342 0.00311 2.61224 R2 7.00091 0.00222 0.00000 -0.24721 -0.24754 6.75337 R3 2.01918 0.00122 0.00000 0.00167 0.00167 2.02085 R4 2.02732 -0.00001 0.00000 0.00004 0.00004 2.02737 R5 2.55729 -0.00135 0.00000 -0.00769 -0.00832 2.54897 R6 2.05979 0.00372 0.00000 0.01699 0.01699 2.07678 R7 10.96168 -0.00026 0.00000 -0.10124 -0.10059 10.86109 R8 2.02650 0.00029 0.00000 0.00009 0.00009 2.02658 R9 2.02855 -0.00051 0.00000 0.00040 0.00040 2.02895 R10 2.55729 -0.00135 0.00000 -0.00769 -0.00832 2.54897 R11 2.02855 -0.00051 0.00000 0.00040 0.00040 2.02895 R12 2.02650 0.00029 0.00000 0.00009 0.00009 2.02658 R13 2.60913 0.00227 0.00000 0.00342 0.00311 2.61224 R14 2.05979 0.00372 0.00000 0.01699 0.01699 2.07678 R15 2.02732 -0.00001 0.00000 0.00004 0.00004 2.02737 R16 2.01918 0.00122 0.00000 0.00167 0.00167 2.02085 A1 1.01569 0.00066 0.00000 0.00959 0.00973 1.02542 A2 2.10193 0.00099 0.00000 -0.00860 -0.01164 2.09030 A3 2.15426 -0.00123 0.00000 0.00115 0.00148 2.15573 A4 1.29794 0.00186 0.00000 0.05363 0.05636 1.35430 A5 2.62723 -0.00297 0.00000 -0.05421 -0.05424 2.57299 A6 2.01952 0.00025 0.00000 -0.00006 0.00068 2.02020 A7 2.24727 0.00340 0.00000 0.01613 0.01638 2.26365 A8 2.00780 -0.00287 0.00000 -0.01456 -0.01470 1.99310 A9 2.02466 -0.00057 0.00000 -0.00242 -0.00256 2.02210 A10 0.25218 0.00167 0.00000 -0.01565 -0.01562 0.23655 A11 2.09629 0.00171 0.00000 0.01093 0.01085 2.10713 A12 2.13316 -0.00125 0.00000 -0.01276 -0.01272 2.12044 A13 1.86059 0.00021 0.00000 0.02384 0.02387 1.88446 A14 2.38136 0.00023 0.00000 -0.02691 -0.02700 2.35436 A15 2.03318 -0.00004 0.00000 0.00121 0.00118 2.03436 A16 0.25218 0.00167 0.00000 -0.01565 -0.01562 0.23655 A17 2.38136 0.00023 0.00000 -0.02691 -0.02700 2.35436 A18 1.86059 0.00021 0.00000 0.02384 0.02387 1.88446 A19 2.13316 -0.00125 0.00000 -0.01276 -0.01272 2.12044 A20 2.09629 0.00171 0.00000 0.01093 0.01085 2.10713 A21 2.03318 -0.00004 0.00000 0.00121 0.00118 2.03436 A22 2.24727 0.00340 0.00000 0.01613 0.01638 2.26365 A23 2.02466 -0.00057 0.00000 -0.00242 -0.00256 2.02210 A24 2.00780 -0.00287 0.00000 -0.01456 -0.01470 1.99310 A25 1.01569 0.00066 0.00000 0.00959 0.00973 1.02542 A26 2.62723 -0.00297 0.00000 -0.05421 -0.05424 2.57299 A27 1.29794 0.00186 0.00000 0.05363 0.05636 1.35430 A28 2.15426 -0.00123 0.00000 0.00115 0.00148 2.15573 A29 2.10193 0.00099 0.00000 -0.00860 -0.01164 2.09030 A30 2.01952 0.00025 0.00000 -0.00006 0.00068 2.02020 D1 2.93780 -0.00169 0.00000 0.01239 0.01236 2.95016 D2 -0.29752 -0.00230 0.00000 0.00058 0.00060 -0.29692 D3 -2.59595 0.00136 0.00000 0.14376 0.14383 -2.45212 D4 0.45191 0.00076 0.00000 0.13195 0.13207 0.58398 D5 0.40886 0.00154 0.00000 0.07539 0.07528 0.48414 D6 -2.82646 0.00093 0.00000 0.06359 0.06352 -2.76294 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.34876 0.00071 0.00000 -0.03122 -0.03052 1.31824 D9 -0.65598 -0.00168 0.00000 -0.10100 -0.09938 -0.75536 D10 0.65598 0.00168 0.00000 0.10100 0.09938 0.75536 D11 -1.13685 0.00239 0.00000 0.06978 0.06887 -1.06799 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.34876 -0.00071 0.00000 0.03122 0.03052 -1.31824 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.13685 -0.00239 0.00000 -0.06978 -0.06887 1.06799 D16 -2.68572 0.00121 0.00000 -0.00947 -0.00964 -2.69535 D17 -3.07104 0.00020 0.00000 0.01133 0.01123 -3.05980 D18 0.29466 -0.00204 0.00000 0.01448 0.01476 0.30942 D19 0.55036 0.00192 0.00000 0.00296 0.00281 0.55317 D20 0.16504 0.00091 0.00000 0.02377 0.02368 0.18872 D21 -2.75245 -0.00132 0.00000 0.02692 0.02721 -2.72524 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.94322 0.00422 0.00000 -0.03368 -0.03344 -2.97667 D24 0.34616 0.00056 0.00000 -0.01822 -0.01822 0.32795 D25 -0.34616 -0.00056 0.00000 0.01822 0.01822 -0.32795 D26 -0.14780 0.00365 0.00000 -0.01546 -0.01523 -0.16302 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.94322 -0.00422 0.00000 0.03368 0.03344 2.97667 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.14780 -0.00365 0.00000 0.01546 0.01523 0.16302 D31 2.68572 -0.00121 0.00000 0.00947 0.00964 2.69535 D32 -0.55036 -0.00192 0.00000 -0.00296 -0.00281 -0.55317 D33 -0.29466 0.00204 0.00000 -0.01448 -0.01476 -0.30942 D34 2.75245 0.00132 0.00000 -0.02692 -0.02721 2.72524 D35 3.07104 -0.00020 0.00000 -0.01133 -0.01123 3.05980 D36 -0.16504 -0.00091 0.00000 -0.02377 -0.02368 -0.18872 D37 -2.93780 0.00169 0.00000 -0.01239 -0.01236 -2.95016 D38 -0.40886 -0.00154 0.00000 -0.07539 -0.07528 -0.48414 D39 2.59595 -0.00136 0.00000 -0.14376 -0.14383 2.45212 D40 0.29752 0.00230 0.00000 -0.00058 -0.00060 0.29692 D41 2.82646 -0.00093 0.00000 -0.06359 -0.06352 2.76294 D42 -0.45191 -0.00076 0.00000 -0.13195 -0.13207 -0.58398 Item Value Threshold Converged? Maximum Force 0.004216 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.216343 0.001800 NO RMS Displacement 0.055714 0.001200 NO Predicted change in Energy=-1.152571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.275460 -0.210505 1.966529 2 6 0 -7.451583 0.826126 2.363371 3 6 0 -7.750288 1.952098 3.043349 4 6 0 -5.452973 -2.094771 -0.329817 5 6 0 -5.751679 -0.968799 0.350161 6 6 0 -4.927802 0.067833 0.747003 7 1 0 -7.925125 -1.219198 2.024823 8 1 0 -6.384016 0.653042 2.168155 9 1 0 -6.819246 -0.795715 0.545377 10 1 0 -3.880319 -0.050974 0.946099 11 1 0 -5.278137 1.076526 0.688709 12 1 0 -9.322943 -0.091699 1.767433 13 1 0 -7.004616 2.703960 3.212958 14 1 0 -8.660161 2.042767 3.606102 15 1 0 -4.543101 -2.185440 -0.892570 16 1 0 -6.198645 -2.846632 -0.499426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382339 0.000000 3 C 2.472286 1.348854 0.000000 4 C 4.097571 4.447397 5.747439 0.000000 5 C 3.091460 3.188173 4.447397 1.348854 0.000000 6 C 3.573727 3.091460 4.097571 2.472286 1.382339 7 H 1.069390 2.126549 3.335429 3.524556 2.755188 8 H 2.089001 1.098984 2.078512 3.828470 2.517006 9 H 2.117239 2.517006 3.828470 2.078512 1.098984 10 H 4.514863 3.941052 4.836054 2.877205 2.167840 11 H 3.503315 2.755188 3.524556 3.335429 2.126549 12 H 1.072835 2.167840 2.877205 4.836054 3.941052 13 H 3.415074 2.108989 1.072422 6.163332 4.822304 14 H 2.813082 2.117842 1.073676 6.549560 5.303768 15 H 5.099541 5.303768 6.549560 1.073676 2.117842 16 H 4.164524 4.822304 6.163332 1.072422 2.108989 6 7 8 9 10 6 C 0.000000 7 H 3.503315 0.000000 8 H 2.117239 2.429166 0.000000 9 H 2.089001 1.895012 2.218497 0.000000 10 H 1.072835 4.346131 2.873597 3.058187 0.000000 11 H 1.069390 3.749947 1.895012 2.429166 1.814222 12 H 4.514863 1.814222 3.058187 2.873597 5.504399 13 H 4.164524 4.201210 2.383908 4.404324 4.742314 14 H 5.099541 3.698802 3.029829 4.562235 5.857155 15 H 2.813082 4.569781 4.562235 3.029829 2.894120 16 H 3.415074 3.464262 4.404324 2.383908 3.908949 11 12 13 14 15 11 H 0.000000 12 H 4.346131 0.000000 13 H 3.464262 3.908949 0.000000 14 H 4.569781 2.894120 1.825532 0.000000 15 H 3.698802 5.857155 6.842561 7.420645 0.000000 16 H 4.201210 4.742314 6.726102 6.842561 1.825532 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673829 -0.139169 0.609763 2 6 0 -0.849952 0.897463 1.006605 3 6 0 -1.148658 2.023435 1.686583 4 6 0 1.148658 -2.023435 -1.686583 5 6 0 0.849952 -0.897463 -1.006605 6 6 0 1.673829 0.139169 -0.609763 7 1 0 -1.323494 -1.147862 0.668057 8 1 0 0.217615 0.724379 0.811389 9 1 0 -0.217615 -0.724379 -0.811389 10 1 0 2.721312 0.020362 -0.410667 11 1 0 1.323494 1.147862 -0.668057 12 1 0 -2.721312 -0.020362 0.410667 13 1 0 -0.402986 2.775296 1.856192 14 1 0 -2.058530 2.114103 2.249336 15 1 0 2.058530 -2.114103 -2.249336 16 1 0 0.402986 -2.775296 -1.856192 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0527842 1.4797563 1.2350345 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 203.7405643131 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.463966100 A.U. after 12 cycles Convg = 0.2089D-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 -0.000077320 -0.010824057 0.000557209 2 6 -0.002946730 0.004756995 0.012517298 3 6 0.004351592 -0.007118211 0.003797456 4 6 -0.004351592 0.007118211 -0.003797456 5 6 0.002946730 -0.004756995 -0.012517298 6 6 0.000077320 0.010824057 -0.000557209 7 1 -0.000961939 -0.001596719 0.003330030 8 1 0.006218749 -0.002463564 -0.001991927 9 1 -0.006218749 0.002463564 0.001991927 10 1 -0.001101014 -0.004427444 0.003032182 11 1 0.000961939 0.001596719 -0.003330030 12 1 0.001101014 0.004427444 -0.003032182 13 1 -0.000648315 0.001340107 -0.001592116 14 1 -0.003018122 0.003721825 -0.006349457 15 1 0.003018122 -0.003721825 0.006349457 16 1 0.000648315 -0.001340107 0.001592116 ------------------------------------------------------------------- Cartesian Forces: Max 0.012517298 RMS 0.004790649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006782800 RMS 0.002125446 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00474 0.00388 0.00582 0.00710 0.00964 Eigenvalues --- 0.01172 0.01384 0.01663 0.01995 0.02136 Eigenvalues --- 0.02210 0.02534 0.02594 0.03404 0.04368 Eigenvalues --- 0.06411 0.07282 0.12345 0.13303 0.15547 Eigenvalues --- 0.15907 0.15955 0.15957 0.15984 0.16017 Eigenvalues --- 0.18459 0.19305 0.20189 0.34371 0.34427 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34451 0.34595 0.34604 0.39856 0.45217 Eigenvalues --- 0.45704 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.48191 0.31554 0.27644 -0.27644 0.27019 D4 D5 D38 D6 D41 1 -0.27019 -0.19119 0.19119 -0.18494 0.18494 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03493 -0.01256 -0.00536 -0.00474 2 R2 -0.54109 0.48191 0.00000 0.00388 3 R3 0.00483 -0.00592 0.00626 0.00582 4 R4 0.00392 0.00024 0.00000 0.00710 5 R5 0.02140 0.02014 0.00000 0.00964 6 R6 -0.00092 -0.05182 0.00000 0.01172 7 R7 0.30514 0.31554 -0.00091 0.01384 8 R8 0.00099 -0.00018 0.00268 0.01663 9 R9 0.00127 -0.00092 -0.00282 0.01995 10 R10 0.02140 0.02014 0.00000 0.02136 11 R11 0.00127 -0.00092 0.00000 0.02210 12 R12 0.00099 -0.00018 -0.00149 0.02534 13 R13 0.03493 -0.01256 0.00000 0.02594 14 R14 -0.00092 -0.05182 -0.00644 0.03404 15 R15 0.00392 0.00024 0.00462 0.04368 16 R16 0.00483 -0.00592 0.00000 0.06411 17 A1 0.07901 0.00116 0.00514 0.07282 18 A2 0.03408 0.02043 0.00000 0.12345 19 A3 -0.07000 -0.01057 0.00180 0.13303 20 A4 -0.12326 -0.12936 0.00060 0.15547 21 A5 0.05036 0.13069 0.00000 0.15907 22 A6 0.04505 0.00427 0.00000 0.15955 23 A7 0.00064 -0.04003 -0.00041 0.15957 24 A8 -0.01598 0.03870 0.00000 0.15984 25 A9 0.00685 0.00178 0.00323 0.16017 26 A10 -0.09650 0.02289 0.00000 0.18459 27 A11 0.00125 -0.01835 0.00881 0.19305 28 A12 0.01017 0.01412 0.00000 0.20189 29 A13 0.07513 -0.03363 0.00192 0.34371 30 A14 -0.07729 0.03434 0.00566 0.34427 31 A15 -0.00556 -0.00006 0.00000 0.34437 32 A16 -0.09650 0.02289 0.00000 0.34437 33 A17 -0.07729 0.03434 -0.00034 0.34438 34 A18 0.07513 -0.03363 0.00000 0.34441 35 A19 0.01017 0.01412 0.00000 0.34441 36 A20 0.00125 -0.01835 -0.00379 0.34451 37 A21 -0.00556 -0.00006 0.00000 0.34595 38 A22 0.00064 -0.04003 0.00656 0.34604 39 A23 0.00685 0.00178 -0.00149 0.39856 40 A24 -0.01598 0.03870 0.00000 0.45217 41 A25 0.07901 0.00116 0.00592 0.45704 42 A26 0.05036 0.13069 0.00000 0.47172 43 A27 -0.12326 -0.12936 0.000001000.00000 44 A28 -0.07000 -0.01057 0.000001000.00000 45 A29 0.03408 0.02043 0.000001000.00000 46 A30 0.04505 0.00427 0.000001000.00000 47 D1 0.14905 -0.03145 0.000001000.00000 48 D2 0.04637 -0.02520 0.000001000.00000 49 D3 -0.00602 -0.27644 0.000001000.00000 50 D4 -0.10869 -0.27019 0.000001000.00000 51 D5 0.05428 -0.19119 0.000001000.00000 52 D6 -0.04839 -0.18494 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02683 0.04719 0.000001000.00000 55 D9 0.11331 0.17457 0.000001000.00000 56 D10 -0.11331 -0.17457 0.000001000.00000 57 D11 -0.08649 -0.12738 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02683 -0.04719 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.08649 0.12738 0.000001000.00000 62 D16 -0.20525 0.05280 0.000001000.00000 63 D17 0.02624 -0.03091 0.000001000.00000 64 D18 -0.00394 -0.00815 0.000001000.00000 65 D19 -0.10004 0.04468 0.000001000.00000 66 D20 0.13146 -0.03903 0.000001000.00000 67 D21 0.10127 -0.01626 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.25721 0.07792 0.000001000.00000 70 D24 -0.19842 0.07465 0.000001000.00000 71 D25 0.19842 -0.07465 0.000001000.00000 72 D26 -0.05879 0.00327 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.25721 -0.07792 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05879 -0.00327 0.000001000.00000 77 D31 0.20525 -0.05280 0.000001000.00000 78 D32 0.10004 -0.04468 0.000001000.00000 79 D33 0.00394 0.00815 0.000001000.00000 80 D34 -0.10127 0.01626 0.000001000.00000 81 D35 -0.02624 0.03091 0.000001000.00000 82 D36 -0.13146 0.03903 0.000001000.00000 83 D37 -0.14905 0.03145 0.000001000.00000 84 D38 -0.05428 0.19119 0.000001000.00000 85 D39 0.00602 0.27644 0.000001000.00000 86 D40 -0.04637 0.02520 0.000001000.00000 87 D41 0.04839 0.18494 0.000001000.00000 88 D42 0.10869 0.27019 0.000001000.00000 RFO step: Lambda0=3.487681875D-03 Lambda=-6.50720305D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.05796425 RMS(Int)= 0.00797531 Iteration 2 RMS(Cart)= 0.01111072 RMS(Int)= 0.00145617 Iteration 3 RMS(Cart)= 0.00004155 RMS(Int)= 0.00145578 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00145578 ClnCor: largest displacement from symmetrization is 2.27D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61224 0.00367 0.00000 -0.00514 -0.00425 2.60799 R2 6.75337 0.00158 0.00000 0.26877 0.26719 7.02056 R3 2.02085 0.00137 0.00000 -0.00276 -0.00276 2.01809 R4 2.02737 -0.00002 0.00000 0.00023 0.00023 2.02760 R5 2.54897 -0.00160 0.00000 0.00980 0.00868 2.55765 R6 2.07678 0.00678 0.00000 -0.01607 -0.01607 2.06071 R7 10.86109 -0.00218 0.00000 0.05498 0.05609 10.91718 R8 2.02658 0.00024 0.00000 -0.00066 -0.00066 2.02592 R9 2.02895 -0.00046 0.00000 -0.00052 -0.00052 2.02843 R10 2.54897 -0.00160 0.00000 0.00980 0.00868 2.55765 R11 2.02895 -0.00046 0.00000 -0.00052 -0.00052 2.02843 R12 2.02658 0.00024 0.00000 -0.00066 -0.00066 2.02592 R13 2.61224 0.00367 0.00000 -0.00514 -0.00425 2.60799 R14 2.07678 0.00678 0.00000 -0.01607 -0.01607 2.06071 R15 2.02737 -0.00002 0.00000 0.00023 0.00023 2.02760 R16 2.02085 0.00137 0.00000 -0.00276 -0.00276 2.01809 A1 1.02542 0.00028 0.00000 -0.01521 -0.01390 1.01152 A2 2.09030 0.00112 0.00000 0.01225 0.01184 2.10214 A3 2.15573 -0.00113 0.00000 -0.02486 -0.02400 2.13173 A4 1.35430 0.00248 0.00000 -0.01623 -0.01489 1.33941 A5 2.57299 -0.00363 0.00000 0.03351 0.03081 2.60379 A6 2.02020 0.00016 0.00000 0.01604 0.01546 2.03566 A7 2.26365 0.00388 0.00000 -0.01748 -0.02031 2.24334 A8 1.99310 -0.00362 0.00000 0.01800 0.01919 2.01229 A9 2.02210 -0.00028 0.00000 0.00153 0.00298 2.02508 A10 0.23655 0.00177 0.00000 0.03026 0.03102 0.26758 A11 2.10713 0.00093 0.00000 -0.00314 -0.00489 2.10225 A12 2.12044 -0.00022 0.00000 -0.00083 0.00075 2.12119 A13 1.88446 -0.00067 0.00000 -0.02166 -0.02105 1.86340 A14 2.35436 0.00140 0.00000 0.02269 0.02006 2.37442 A15 2.03436 -0.00025 0.00000 0.00951 0.00884 2.04320 A16 0.23655 0.00177 0.00000 0.03026 0.03102 0.26758 A17 2.35436 0.00140 0.00000 0.02269 0.02006 2.37442 A18 1.88446 -0.00067 0.00000 -0.02166 -0.02105 1.86340 A19 2.12044 -0.00022 0.00000 -0.00083 0.00075 2.12119 A20 2.10713 0.00093 0.00000 -0.00314 -0.00489 2.10225 A21 2.03436 -0.00025 0.00000 0.00951 0.00884 2.04320 A22 2.26365 0.00388 0.00000 -0.01748 -0.02031 2.24334 A23 2.02210 -0.00028 0.00000 0.00153 0.00298 2.02508 A24 1.99310 -0.00362 0.00000 0.01800 0.01919 2.01229 A25 1.02542 0.00028 0.00000 -0.01521 -0.01390 1.01152 A26 2.57299 -0.00363 0.00000 0.03351 0.03081 2.60379 A27 1.35430 0.00248 0.00000 -0.01623 -0.01489 1.33941 A28 2.15573 -0.00113 0.00000 -0.02486 -0.02400 2.13173 A29 2.09030 0.00112 0.00000 0.01225 0.01184 2.10214 A30 2.02020 0.00016 0.00000 0.01604 0.01546 2.03566 D1 2.95016 -0.00178 0.00000 -0.07681 -0.08007 2.87009 D2 -0.29692 -0.00212 0.00000 -0.05143 -0.05384 -0.35076 D3 -2.45212 0.00139 0.00000 -0.13881 -0.14027 -2.59239 D4 0.58398 0.00106 0.00000 -0.11343 -0.11403 0.46995 D5 0.48414 0.00235 0.00000 -0.11627 -0.11771 0.36643 D6 -2.76294 0.00201 0.00000 -0.09089 -0.09148 -2.85442 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.31824 0.00090 0.00000 0.07617 0.07591 1.39415 D9 -0.75536 -0.00135 0.00000 0.05142 0.05037 -0.70499 D10 0.75536 0.00135 0.00000 -0.05142 -0.05037 0.70499 D11 -1.06799 0.00225 0.00000 0.02476 0.02553 -1.04245 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.31824 -0.00090 0.00000 -0.07617 -0.07591 -1.39415 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.06799 -0.00225 0.00000 -0.02476 -0.02553 1.04245 D16 -2.69535 0.00118 0.00000 0.14176 0.13960 -2.55575 D17 -3.05980 0.00019 0.00000 0.00776 0.00658 -3.05322 D18 0.30942 -0.00223 0.00000 -0.02274 -0.02091 0.28851 D19 0.55317 0.00167 0.00000 0.11524 0.11241 0.66559 D20 0.18872 0.00069 0.00000 -0.01876 -0.02060 0.16812 D21 -2.72524 -0.00173 0.00000 -0.04926 -0.04810 -2.77333 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.97667 0.00437 0.00000 0.20270 0.20307 -2.77360 D24 0.32795 0.00062 0.00000 0.11775 0.11615 0.44410 D25 -0.32795 -0.00062 0.00000 -0.11775 -0.11615 -0.44410 D26 -0.16302 0.00376 0.00000 0.08495 0.08692 -0.07610 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.97667 -0.00437 0.00000 -0.20270 -0.20307 2.77360 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.16302 -0.00376 0.00000 -0.08495 -0.08692 0.07610 D31 2.69535 -0.00118 0.00000 -0.14176 -0.13960 2.55575 D32 -0.55317 -0.00167 0.00000 -0.11524 -0.11241 -0.66559 D33 -0.30942 0.00223 0.00000 0.02274 0.02091 -0.28851 D34 2.72524 0.00173 0.00000 0.04926 0.04810 2.77333 D35 3.05980 -0.00019 0.00000 -0.00776 -0.00658 3.05322 D36 -0.18872 -0.00069 0.00000 0.01876 0.02060 -0.16812 D37 -2.95016 0.00178 0.00000 0.07681 0.08007 -2.87009 D38 -0.48414 -0.00235 0.00000 0.11627 0.11771 -0.36643 D39 2.45212 -0.00139 0.00000 0.13881 0.14027 2.59239 D40 0.29692 0.00212 0.00000 0.05143 0.05384 0.35076 D41 2.76294 -0.00201 0.00000 0.09089 0.09148 2.85442 D42 -0.58398 -0.00106 0.00000 0.11343 0.11403 -0.46995 Item Value Threshold Converged? Maximum Force 0.006783 0.000450 NO RMS Force 0.002125 0.000300 NO Maximum Displacement 0.241742 0.001800 NO RMS Displacement 0.065923 0.001200 NO Predicted change in Energy=-1.590339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.329383 -0.215175 2.023633 2 6 0 -7.476574 0.797998 2.412015 3 6 0 -7.775804 1.954501 3.048240 4 6 0 -5.427457 -2.097174 -0.334708 5 6 0 -5.726688 -0.940671 0.301517 6 6 0 -4.873879 0.072502 0.689899 7 1 0 -7.991052 -1.227807 1.999582 8 1 0 -6.416745 0.605901 2.241685 9 1 0 -6.786517 -0.748573 0.471847 10 1 0 -3.820454 -0.085859 0.818175 11 1 0 -5.212210 1.085135 0.713950 12 1 0 -9.382808 -0.056813 1.895357 13 1 0 -7.017503 2.693034 3.218202 14 1 0 -8.712383 2.090584 3.554686 15 1 0 -4.490878 -2.233257 -0.841154 16 1 0 -6.185759 -2.835706 -0.504670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380088 0.000000 3 C 2.462471 1.353448 0.000000 4 C 4.186271 4.486132 5.777122 0.000000 5 C 3.204067 3.246424 4.486132 1.353448 0.000000 6 C 3.715120 3.204067 4.186271 2.462471 1.380088 7 H 1.067928 2.130417 3.357544 3.574455 2.844858 8 H 2.092820 1.090482 2.077570 3.863044 2.575328 9 H 2.252330 2.575328 3.863044 2.077570 1.090482 10 H 4.669079 4.085186 4.978058 2.820813 2.152061 11 H 3.622547 2.844858 3.574455 3.357544 2.130417 12 H 1.072957 2.152061 2.820813 4.978058 4.085186 13 H 3.406714 2.109939 1.072072 6.172317 4.834983 14 H 2.794161 2.122193 1.073399 6.592074 5.355930 15 H 5.197478 5.355930 6.592074 1.073399 2.122193 16 H 4.225473 4.834983 6.172317 1.072072 2.109939 6 7 8 9 10 6 C 0.000000 7 H 3.622547 0.000000 8 H 2.252330 2.428897 0.000000 9 H 2.092820 2.003633 2.259128 0.000000 10 H 1.072957 4.482595 3.040665 3.058866 0.000000 11 H 1.067928 3.837254 2.003633 2.428897 1.821833 12 H 4.669079 1.821833 3.058866 3.040665 5.665770 13 H 4.225473 4.219695 2.381306 4.409136 4.868624 14 H 5.197478 3.735022 3.032855 4.612339 6.013017 15 H 2.794161 4.618650 4.612339 3.032855 2.795381 16 H 3.406714 3.480761 4.409136 2.381306 3.860860 11 12 13 14 15 11 H 0.000000 12 H 4.482595 0.000000 13 H 3.480761 3.860860 0.000000 14 H 4.618650 2.795381 1.829969 0.000000 15 H 3.735022 6.013017 6.865168 7.472624 0.000000 16 H 4.219695 4.868624 6.717033 6.865168 1.829969 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.727752 -0.143839 0.666867 2 6 0 -0.874943 0.869334 1.055249 3 6 0 -1.174174 2.025837 1.691474 4 6 0 1.174174 -2.025837 -1.691474 5 6 0 0.874943 -0.869334 -1.055249 6 6 0 1.727752 0.143839 -0.666867 7 1 0 -1.389421 -1.156471 0.642816 8 1 0 0.184886 0.677237 0.884919 9 1 0 -0.184886 -0.677237 -0.884919 10 1 0 2.781177 -0.014523 -0.538591 11 1 0 1.389421 1.156471 -0.642816 12 1 0 -2.781177 0.014523 0.538591 13 1 0 -0.415872 2.764370 1.861436 14 1 0 -2.110753 2.161921 2.197920 15 1 0 2.110753 -2.161921 -2.197920 16 1 0 0.415872 -2.764370 -1.861436 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8250309 1.4383238 1.1996617 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 202.1356493412 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.465981000 A.U. after 12 cycles Convg = 0.3400D-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 -0.001301516 -0.006190773 0.001282812 2 6 0.000823861 0.003196314 0.009549195 3 6 0.003126845 -0.005428128 0.003663056 4 6 -0.003126845 0.005428128 -0.003663056 5 6 -0.000823861 -0.003196314 -0.009549195 6 6 0.001301516 0.006190773 -0.001282812 7 1 0.000082346 -0.002109240 0.000956058 8 1 0.004526215 -0.001975752 -0.002253412 9 1 -0.004526215 0.001975752 0.002253412 10 1 -0.000620366 -0.002163445 0.002868496 11 1 -0.000082346 0.002109240 -0.000956058 12 1 0.000620366 0.002163445 -0.002868496 13 1 -0.001014718 0.001573684 -0.000902391 14 1 -0.002095725 0.003451802 -0.005425598 15 1 0.002095725 -0.003451802 0.005425598 16 1 0.001014718 -0.001573684 0.000902391 ------------------------------------------------------------------- Cartesian Forces: Max 0.009549195 RMS 0.003503589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005099006 RMS 0.001706113 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00466 0.00138 0.00382 0.00684 0.00947 Eigenvalues --- 0.01206 0.01296 0.01819 0.01942 0.02054 Eigenvalues --- 0.02138 0.02365 0.02529 0.03219 0.04345 Eigenvalues --- 0.06575 0.07278 0.12348 0.13536 0.15405 Eigenvalues --- 0.15838 0.15883 0.15899 0.15961 0.16018 Eigenvalues --- 0.17162 0.18346 0.19738 0.34364 0.34392 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34447 0.34576 0.34595 0.39895 0.45217 Eigenvalues --- 0.45527 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.52562 0.32963 0.26416 -0.26416 0.24926 D3 D10 D9 D6 D41 1 -0.24926 -0.18304 0.18304 -0.18054 0.18054 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04888 -0.01653 -0.00590 -0.00466 2 R2 -0.64570 0.52562 0.00674 0.00138 3 R3 0.00626 -0.00769 0.00000 0.00382 4 R4 0.00488 -0.00055 0.00000 0.00684 5 R5 0.01146 0.01397 0.00000 0.00947 6 R6 0.00024 -0.05080 0.00000 0.01206 7 R7 0.30293 0.32963 -0.00108 0.01296 8 R8 0.00168 -0.00028 0.00084 0.01819 9 R9 0.00196 -0.00054 -0.00161 0.01942 10 R10 0.01146 0.01397 0.00000 0.02054 11 R11 0.00196 -0.00054 0.00000 0.02138 12 R12 0.00168 -0.00028 0.00000 0.02365 13 R13 0.04888 -0.01653 -0.00048 0.02529 14 R14 0.00024 -0.05080 -0.00446 0.03219 15 R15 0.00488 -0.00055 0.00133 0.04345 16 R16 0.00626 -0.00769 0.00000 0.06575 17 A1 0.08650 -0.00113 0.00277 0.07278 18 A2 0.03839 0.01397 0.00000 0.12348 19 A3 -0.07430 0.00025 0.00029 0.13536 20 A4 -0.11878 -0.12815 -0.00030 0.15405 21 A5 0.03625 0.14281 0.00000 0.15838 22 A6 0.04623 -0.00159 0.00000 0.15883 23 A7 -0.02673 -0.03530 -0.00165 0.15899 24 A8 0.00855 0.03845 0.00000 0.15961 25 A9 0.01883 -0.00410 0.00332 0.16018 26 A10 -0.10864 0.02234 0.00000 0.17162 27 A11 0.01933 -0.02653 0.00544 0.18346 28 A12 -0.01306 0.01947 0.00000 0.19738 29 A13 0.10398 -0.04429 0.00481 0.34364 30 A14 -0.10455 0.04441 0.00437 0.34392 31 A15 -0.00388 -0.00348 0.00000 0.34437 32 A16 -0.10864 0.02234 0.00000 0.34437 33 A17 -0.10455 0.04441 0.00017 0.34438 34 A18 0.10398 -0.04429 0.00000 0.34441 35 A19 -0.01306 0.01947 0.00000 0.34441 36 A20 0.01933 -0.02653 -0.00009 0.34447 37 A21 -0.00388 -0.00348 0.00362 0.34576 38 A22 -0.02673 -0.03530 0.00000 0.34595 39 A23 0.01883 -0.00410 0.00203 0.39895 40 A24 0.00855 0.03845 0.00000 0.45217 41 A25 0.08650 -0.00113 0.00623 0.45527 42 A26 0.03625 0.14281 0.00000 0.47172 43 A27 -0.11878 -0.12815 0.000001000.00000 44 A28 -0.07430 0.00025 0.000001000.00000 45 A29 0.03839 0.01397 0.000001000.00000 46 A30 0.04623 -0.00159 0.000001000.00000 47 D1 0.07462 0.00521 0.000001000.00000 48 D2 0.08618 -0.00969 0.000001000.00000 49 D3 -0.07555 -0.24926 0.000001000.00000 50 D4 -0.06398 -0.26416 0.000001000.00000 51 D5 -0.00217 -0.16564 0.000001000.00000 52 D6 0.00939 -0.18054 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02173 0.04937 0.000001000.00000 55 D9 0.11443 0.18304 0.000001000.00000 56 D10 -0.11443 -0.18304 0.000001000.00000 57 D11 -0.09271 -0.13367 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02173 -0.04937 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.09271 0.13367 0.000001000.00000 62 D16 0.04158 -0.03733 0.000001000.00000 63 D17 0.15844 -0.05655 0.000001000.00000 64 D18 0.14455 0.00692 0.000001000.00000 65 D19 0.03035 -0.02395 0.000001000.00000 66 D20 0.14721 -0.04317 0.000001000.00000 67 D21 0.13333 0.02030 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.16829 -0.04252 0.000001000.00000 70 D24 -0.09290 0.01791 0.000001000.00000 71 D25 0.09290 -0.01791 0.000001000.00000 72 D26 -0.07540 -0.06044 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.16829 0.04252 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07540 0.06044 0.000001000.00000 77 D31 -0.04158 0.03733 0.000001000.00000 78 D32 -0.03035 0.02395 0.000001000.00000 79 D33 -0.14455 -0.00692 0.000001000.00000 80 D34 -0.13333 -0.02030 0.000001000.00000 81 D35 -0.15844 0.05655 0.000001000.00000 82 D36 -0.14721 0.04317 0.000001000.00000 83 D37 -0.07462 -0.00521 0.000001000.00000 84 D38 0.00217 0.16564 0.000001000.00000 85 D39 0.07555 0.24926 0.000001000.00000 86 D40 -0.08618 0.00969 0.000001000.00000 87 D41 -0.00939 0.18054 0.000001000.00000 88 D42 0.06398 0.26416 0.000001000.00000 RFO step: Lambda0=4.016218380D-03 Lambda=-6.85135090D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.06179722 RMS(Int)= 0.00782288 Iteration 2 RMS(Cart)= 0.01073196 RMS(Int)= 0.00142292 Iteration 3 RMS(Cart)= 0.00004179 RMS(Int)= 0.00142252 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00142252 ClnCor: largest displacement from symmetrization is 7.28D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60799 0.00450 0.00000 0.00116 0.00194 2.60993 R2 7.02056 -0.00031 0.00000 0.25964 0.25820 7.27876 R3 2.01809 0.00200 0.00000 0.00151 0.00151 2.01960 R4 2.02760 0.00005 0.00000 0.00082 0.00082 2.02841 R5 2.55765 0.00077 0.00000 0.01626 0.01516 2.57281 R6 2.06071 0.00510 0.00000 -0.01794 -0.01794 2.04278 R7 10.91718 -0.00223 0.00000 0.07567 0.07677 10.99395 R8 2.02592 0.00022 0.00000 0.00014 0.00014 2.02606 R9 2.02843 -0.00029 0.00000 -0.00104 -0.00104 2.02739 R10 2.55765 0.00077 0.00000 0.01626 0.01516 2.57281 R11 2.02843 -0.00029 0.00000 -0.00104 -0.00104 2.02739 R12 2.02592 0.00022 0.00000 0.00014 0.00014 2.02606 R13 2.60799 0.00450 0.00000 0.00116 0.00194 2.60993 R14 2.06071 0.00510 0.00000 -0.01794 -0.01794 2.04278 R15 2.02760 0.00005 0.00000 0.00082 0.00082 2.02841 R16 2.01809 0.00200 0.00000 0.00151 0.00151 2.01960 A1 1.01152 -0.00058 0.00000 -0.01196 -0.01042 1.00110 A2 2.10214 0.00038 0.00000 0.01508 0.01279 2.11493 A3 2.13173 -0.00012 0.00000 -0.01187 -0.01208 2.11965 A4 1.33941 0.00154 0.00000 -0.04545 -0.04301 1.29640 A5 2.60379 -0.00271 0.00000 0.03091 0.02898 2.63278 A6 2.03566 0.00003 0.00000 0.00924 0.00889 2.04455 A7 2.24334 0.00270 0.00000 -0.01907 -0.02156 2.22178 A8 2.01229 -0.00304 0.00000 0.01345 0.01440 2.02669 A9 2.02508 0.00036 0.00000 0.00781 0.00889 2.03397 A10 0.26758 0.00106 0.00000 0.03114 0.03197 0.29955 A11 2.10225 0.00111 0.00000 0.00031 -0.00169 2.10056 A12 2.12119 -0.00006 0.00000 0.00401 0.00597 2.12716 A13 1.86340 0.00022 0.00000 -0.01448 -0.01435 1.84905 A14 2.37442 0.00068 0.00000 0.01717 0.01333 2.38774 A15 2.04320 -0.00071 0.00000 0.00388 0.00257 2.04577 A16 0.26758 0.00106 0.00000 0.03114 0.03197 0.29955 A17 2.37442 0.00068 0.00000 0.01717 0.01333 2.38774 A18 1.86340 0.00022 0.00000 -0.01448 -0.01435 1.84905 A19 2.12119 -0.00006 0.00000 0.00401 0.00597 2.12716 A20 2.10225 0.00111 0.00000 0.00031 -0.00169 2.10056 A21 2.04320 -0.00071 0.00000 0.00388 0.00257 2.04577 A22 2.24334 0.00270 0.00000 -0.01907 -0.02156 2.22178 A23 2.02508 0.00036 0.00000 0.00781 0.00889 2.03397 A24 2.01229 -0.00304 0.00000 0.01345 0.01440 2.02669 A25 1.01152 -0.00058 0.00000 -0.01196 -0.01042 1.00110 A26 2.60379 -0.00271 0.00000 0.03091 0.02898 2.63278 A27 1.33941 0.00154 0.00000 -0.04545 -0.04301 1.29640 A28 2.13173 -0.00012 0.00000 -0.01187 -0.01208 2.11965 A29 2.10214 0.00038 0.00000 0.01508 0.01279 2.11493 A30 2.03566 0.00003 0.00000 0.00924 0.00889 2.04455 D1 2.87009 -0.00159 0.00000 -0.07918 -0.08170 2.78839 D2 -0.35076 -0.00128 0.00000 -0.04360 -0.04556 -0.39632 D3 -2.59239 -0.00013 0.00000 -0.19967 -0.20060 -2.79299 D4 0.46995 0.00019 0.00000 -0.16409 -0.16446 0.30548 D5 0.36643 0.00176 0.00000 -0.11612 -0.11721 0.24922 D6 -2.85442 0.00207 0.00000 -0.08054 -0.08107 -2.93549 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.39415 0.00025 0.00000 0.05295 0.05283 1.44698 D9 -0.70499 -0.00066 0.00000 0.09395 0.09383 -0.61117 D10 0.70499 0.00066 0.00000 -0.09395 -0.09383 0.61117 D11 -1.04245 0.00092 0.00000 -0.04100 -0.04100 -1.08345 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.39415 -0.00025 0.00000 -0.05295 -0.05283 -1.44698 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.04245 -0.00092 0.00000 0.04100 0.04100 1.08345 D16 -2.55575 0.00109 0.00000 0.12834 0.12638 -2.42937 D17 -3.05322 0.00035 0.00000 0.01099 0.00994 -3.04328 D18 0.28851 -0.00156 0.00000 -0.03848 -0.03685 0.25166 D19 0.66559 0.00090 0.00000 0.09234 0.08990 0.75549 D20 0.16812 0.00016 0.00000 -0.02501 -0.02653 0.14159 D21 -2.77333 -0.00175 0.00000 -0.07448 -0.07332 -2.84666 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.77360 0.00361 0.00000 0.21583 0.21606 -2.55753 D24 0.44410 0.00037 0.00000 0.10067 0.09923 0.54332 D25 -0.44410 -0.00037 0.00000 -0.10067 -0.09923 -0.54332 D26 -0.07610 0.00325 0.00000 0.11516 0.11684 0.04073 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.77360 -0.00361 0.00000 -0.21583 -0.21606 2.55753 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.07610 -0.00325 0.00000 -0.11516 -0.11684 -0.04073 D31 2.55575 -0.00109 0.00000 -0.12834 -0.12638 2.42937 D32 -0.66559 -0.00090 0.00000 -0.09234 -0.08990 -0.75549 D33 -0.28851 0.00156 0.00000 0.03848 0.03685 -0.25166 D34 2.77333 0.00175 0.00000 0.07448 0.07332 2.84666 D35 3.05322 -0.00035 0.00000 -0.01099 -0.00994 3.04328 D36 -0.16812 -0.00016 0.00000 0.02501 0.02653 -0.14159 D37 -2.87009 0.00159 0.00000 0.07918 0.08170 -2.78839 D38 -0.36643 -0.00176 0.00000 0.11612 0.11721 -0.24922 D39 2.59239 0.00013 0.00000 0.19967 0.20060 2.79299 D40 0.35076 0.00128 0.00000 0.04360 0.04556 0.39632 D41 2.85442 -0.00207 0.00000 0.08054 0.08107 2.93549 D42 -0.46995 -0.00019 0.00000 0.16409 0.16446 -0.30548 Item Value Threshold Converged? Maximum Force 0.005099 0.000450 NO RMS Force 0.001706 0.000300 NO Maximum Displacement 0.252283 0.001800 NO RMS Displacement 0.067781 0.001200 NO Predicted change in Energy=-1.913399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.377039 -0.220702 2.087943 2 6 0 -7.496124 0.772874 2.467779 3 6 0 -7.798229 1.961582 3.058805 4 6 0 -5.405032 -2.104255 -0.345273 5 6 0 -5.707138 -0.915546 0.245753 6 6 0 -4.826223 0.078030 0.625589 7 1 0 -8.044320 -1.223673 1.928181 8 1 0 -6.447142 0.564581 2.310329 9 1 0 -6.756120 -0.707254 0.403203 10 1 0 -3.769817 -0.102754 0.684672 11 1 0 -5.158942 1.081000 0.785351 12 1 0 -9.433445 -0.039919 2.028860 13 1 0 -7.032822 2.693480 3.226046 14 1 0 -8.759983 2.148786 3.495833 15 1 0 -4.443279 -2.291459 -0.782301 16 1 0 -6.170440 -2.836152 -0.512514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381115 0.000000 3 C 2.457633 1.361472 0.000000 4 C 4.277983 4.534732 5.817746 0.000000 5 C 3.317355 3.314911 4.534732 1.361472 0.000000 6 C 3.851755 3.317355 4.277983 2.457633 1.381115 7 H 1.068726 2.139599 3.388911 3.593029 2.896192 8 H 2.095383 1.080990 2.082610 3.906520 2.645914 9 H 2.387983 2.645914 3.906520 2.082610 1.080990 10 H 4.817632 4.222743 5.111369 2.782216 2.146274 11 H 3.707739 2.896192 3.593029 3.388911 2.139599 12 H 1.073390 2.146274 2.782216 5.111369 4.222743 13 H 3.405092 2.116210 1.072144 6.198571 4.864633 14 H 2.782674 2.132456 1.072850 6.640643 5.410454 15 H 5.291578 5.410454 6.640643 1.072850 2.132456 16 H 4.297911 4.864633 6.198571 1.072144 2.116210 6 7 8 9 10 6 C 0.000000 7 H 3.707739 0.000000 8 H 2.387983 2.427935 0.000000 9 H 2.095383 2.061967 2.313042 0.000000 10 H 1.073390 4.590659 3.202524 3.059845 0.000000 11 H 1.068726 3.865616 2.061967 2.427935 1.827861 12 H 4.817632 1.827861 3.059845 3.202524 5.821294 13 H 4.297911 4.248725 2.390349 4.428318 4.992465 14 H 5.291578 3.787240 3.043741 4.662273 6.154170 15 H 2.782674 4.631887 4.662273 3.043741 2.719557 16 H 3.405092 3.473976 4.428318 2.390349 3.829845 11 12 13 14 15 11 H 0.000000 12 H 4.590659 0.000000 13 H 3.473976 3.829845 0.000000 14 H 4.631887 2.719557 1.831000 0.000000 15 H 3.787240 6.154170 6.900883 7.526761 0.000000 16 H 4.248725 4.992465 6.730332 6.900883 1.831000 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.775408 -0.149366 0.731177 2 6 0 -0.894493 0.844210 1.111013 3 6 0 -1.196599 2.032918 1.702039 4 6 0 1.196599 -2.032918 -1.702039 5 6 0 0.894493 -0.844210 -1.111013 6 6 0 1.775408 0.149366 -0.731177 7 1 0 -1.442689 -1.152336 0.571415 8 1 0 0.154489 0.635917 0.953563 9 1 0 -0.154489 -0.635917 -0.953563 10 1 0 2.831814 -0.031417 -0.672094 11 1 0 1.442689 1.152336 -0.571415 12 1 0 -2.831814 0.031417 0.672094 13 1 0 -0.431191 2.764816 1.869280 14 1 0 -2.158352 2.220122 2.139067 15 1 0 2.158352 -2.220122 -2.139067 16 1 0 0.431191 -2.764816 -1.869280 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6232949 1.3937160 1.1631656 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 200.3959526001 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.467417225 A.U. after 12 cycles Convg = 0.2636D-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 0.000181931 -0.001848050 0.000356187 2 6 -0.002170344 0.002514198 0.007076343 3 6 0.003616790 -0.005855036 0.001988348 4 6 -0.003616790 0.005855036 -0.001988348 5 6 0.002170344 -0.002514198 -0.007076343 6 6 -0.000181931 0.001848050 -0.000356187 7 1 -0.000142565 -0.001125097 0.001923283 8 1 0.003639834 -0.001810648 -0.001657485 9 1 -0.003639834 0.001810648 0.001657485 10 1 -0.000563191 -0.000932504 0.001956261 11 1 0.000142565 0.001125097 -0.001923283 12 1 0.000563191 0.000932504 -0.001956261 13 1 -0.001072734 0.001107768 -0.000331123 14 1 -0.001502772 0.002120016 -0.004223290 15 1 0.001502772 -0.002120016 0.004223290 16 1 0.001072734 -0.001107768 0.000331123 ------------------------------------------------------------------- Cartesian Forces: Max 0.007076343 RMS 0.002679763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004122365 RMS 0.001229282 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00380 0.00273 0.00377 0.00669 0.00936 Eigenvalues --- 0.01256 0.01279 0.01789 0.01913 0.01957 Eigenvalues --- 0.02133 0.02175 0.02501 0.03128 0.04317 Eigenvalues --- 0.06614 0.07166 0.12280 0.13946 0.15264 Eigenvalues --- 0.15409 0.15748 0.15785 0.15986 0.16049 Eigenvalues --- 0.16335 0.17717 0.19303 0.34365 0.34406 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34449 0.34590 0.34595 0.39944 0.45217 Eigenvalues --- 0.45404 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.55354 0.34626 0.23502 -0.23502 0.19618 D3 D10 D9 D6 D41 1 -0.19618 -0.17267 0.17267 -0.16989 0.16989 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05690 -0.01955 -0.00568 -0.00380 2 R2 -0.67060 0.55354 0.00410 0.00273 3 R3 0.00529 -0.00763 0.00000 0.00377 4 R4 0.00414 -0.00185 0.00000 0.00669 5 R5 -0.00373 0.00606 0.00000 0.00936 6 R6 0.00150 -0.04412 0.00000 0.01256 7 R7 0.36500 0.34626 -0.00075 0.01279 8 R8 0.00098 -0.00077 -0.00009 0.01789 9 R9 0.00139 0.00012 0.00000 0.01913 10 R10 -0.00373 0.00606 -0.00137 0.01957 11 R11 0.00139 0.00012 0.00000 0.02133 12 R12 0.00098 -0.00077 0.00000 0.02175 13 R13 0.05690 -0.01955 0.00072 0.02501 14 R14 0.00150 -0.04412 -0.00337 0.03128 15 R15 0.00414 -0.00185 0.00244 0.04317 16 R16 0.00529 -0.00763 0.00000 0.06614 17 A1 0.09814 -0.00260 0.00092 0.07166 18 A2 0.04806 -0.00122 0.00000 0.12280 19 A3 -0.08443 0.01367 0.00004 0.13946 20 A4 -0.09906 -0.11283 -0.00195 0.15264 21 A5 0.01817 0.14570 0.00000 0.15409 22 A6 0.04142 -0.00709 0.00000 0.15748 23 A7 -0.05388 -0.02770 -0.00139 0.15785 24 A8 0.02124 0.03220 0.00000 0.15986 25 A9 0.03321 -0.00584 -0.00308 0.16049 26 A10 -0.11767 0.01782 0.00000 0.16335 27 A11 0.00429 -0.02723 0.00330 0.17717 28 A12 0.02289 0.01956 0.00000 0.19303 29 A13 0.10719 -0.04664 0.00219 0.34365 30 A14 -0.10018 0.05277 0.00360 0.34406 31 A15 -0.00979 -0.00310 0.00000 0.34437 32 A16 -0.11767 0.01782 0.00000 0.34437 33 A17 -0.10018 0.05277 -0.00035 0.34438 34 A18 0.10719 -0.04664 0.00000 0.34441 35 A19 0.02289 0.01956 0.00000 0.34441 36 A20 0.00429 -0.02723 -0.00100 0.34449 37 A21 -0.00979 -0.00310 0.00354 0.34590 38 A22 -0.05388 -0.02770 0.00000 0.34595 39 A23 0.03321 -0.00584 -0.00205 0.39944 40 A24 0.02124 0.03220 0.00000 0.45217 41 A25 0.09814 -0.00260 0.00098 0.45404 42 A26 0.01817 0.14570 0.00000 0.47172 43 A27 -0.09906 -0.11283 0.000001000.00000 44 A28 -0.08443 0.01367 0.000001000.00000 45 A29 0.04806 -0.00122 0.000001000.00000 46 A30 0.04142 -0.00709 0.000001000.00000 47 D1 0.05154 0.03964 0.000001000.00000 48 D2 0.06887 0.00079 0.000001000.00000 49 D3 -0.06921 -0.19618 0.000001000.00000 50 D4 -0.05189 -0.23502 0.000001000.00000 51 D5 -0.00506 -0.13104 0.000001000.00000 52 D6 0.01226 -0.16989 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01516 0.03737 0.000001000.00000 55 D9 0.10092 0.17267 0.000001000.00000 56 D10 -0.10092 -0.17267 0.000001000.00000 57 D11 -0.08576 -0.13530 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01516 -0.03737 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.08576 0.13530 0.000001000.00000 62 D16 0.15432 -0.10563 0.000001000.00000 63 D17 0.13965 -0.07560 0.000001000.00000 64 D18 0.00386 0.00934 0.000001000.00000 65 D19 0.13720 -0.06745 0.000001000.00000 66 D20 0.12253 -0.03742 0.000001000.00000 67 D21 -0.01325 0.04752 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.12050 -0.12405 0.000001000.00000 70 D24 0.02955 -0.02415 0.000001000.00000 71 D25 -0.02955 0.02415 0.000001000.00000 72 D26 0.09095 -0.09990 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.12050 0.12405 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.09095 0.09990 0.000001000.00000 77 D31 -0.15432 0.10563 0.000001000.00000 78 D32 -0.13720 0.06745 0.000001000.00000 79 D33 -0.00386 -0.00934 0.000001000.00000 80 D34 0.01325 -0.04752 0.000001000.00000 81 D35 -0.13965 0.07560 0.000001000.00000 82 D36 -0.12253 0.03742 0.000001000.00000 83 D37 -0.05154 -0.03964 0.000001000.00000 84 D38 0.00506 0.13104 0.000001000.00000 85 D39 0.06921 0.19618 0.000001000.00000 86 D40 -0.06887 -0.00079 0.000001000.00000 87 D41 -0.01226 0.16989 0.000001000.00000 88 D42 0.05189 0.23502 0.000001000.00000 RFO step: Lambda0=4.092295288D-03 Lambda=-3.53750110D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.04823678 RMS(Int)= 0.00726151 Iteration 2 RMS(Cart)= 0.01112859 RMS(Int)= 0.00041642 Iteration 3 RMS(Cart)= 0.00002231 RMS(Int)= 0.00041606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041606 ClnCor: largest displacement from symmetrization is 2.34D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60993 0.00060 0.00000 -0.00680 -0.00677 2.60316 R2 7.27876 0.00075 0.00000 0.27069 0.27044 7.54920 R3 2.01960 0.00072 0.00000 -0.00077 -0.00077 2.01883 R4 2.02841 -0.00029 0.00000 -0.00104 -0.00104 2.02738 R5 2.57281 -0.00120 0.00000 0.00478 0.00450 2.57731 R6 2.04278 0.00412 0.00000 -0.01287 -0.01287 2.02991 R7 10.99395 -0.00235 0.00000 0.08641 0.08670 11.08064 R8 2.02606 -0.00006 0.00000 -0.00072 -0.00072 2.02534 R9 2.02739 0.00000 0.00000 0.00018 0.00018 2.02757 R10 2.57281 -0.00120 0.00000 0.00478 0.00450 2.57731 R11 2.02739 0.00000 0.00000 0.00018 0.00018 2.02757 R12 2.02606 -0.00006 0.00000 -0.00072 -0.00072 2.02534 R13 2.60993 0.00060 0.00000 -0.00680 -0.00677 2.60316 R14 2.04278 0.00412 0.00000 -0.01287 -0.01287 2.02991 R15 2.02841 -0.00029 0.00000 -0.00104 -0.00104 2.02738 R16 2.01960 0.00072 0.00000 -0.00077 -0.00077 2.01883 A1 1.00110 0.00033 0.00000 -0.00802 -0.00782 0.99328 A2 2.11493 0.00036 0.00000 -0.00071 -0.00179 2.11314 A3 2.11965 -0.00036 0.00000 0.00533 0.00532 2.12497 A4 1.29640 0.00105 0.00000 -0.03281 -0.03176 1.26463 A5 2.63278 -0.00206 0.00000 0.03285 0.03252 2.66530 A6 2.04455 0.00001 0.00000 -0.00106 -0.00076 2.04379 A7 2.22178 0.00167 0.00000 -0.01230 -0.01250 2.20928 A8 2.02669 -0.00227 0.00000 0.00843 0.00853 2.03522 A9 2.03397 0.00060 0.00000 0.00403 0.00413 2.03810 A10 0.29955 0.00102 0.00000 0.02756 0.02773 0.32728 A11 2.10056 0.00129 0.00000 -0.00240 -0.00303 2.09753 A12 2.12716 -0.00076 0.00000 0.00158 0.00209 2.12925 A13 1.84905 0.00051 0.00000 -0.01646 -0.01603 1.83302 A14 2.38774 -0.00020 0.00000 0.01520 0.01432 2.40206 A15 2.04577 -0.00038 0.00000 0.00020 0.00018 2.04596 A16 0.29955 0.00102 0.00000 0.02756 0.02773 0.32728 A17 2.38774 -0.00020 0.00000 0.01520 0.01432 2.40206 A18 1.84905 0.00051 0.00000 -0.01646 -0.01603 1.83302 A19 2.12716 -0.00076 0.00000 0.00158 0.00209 2.12925 A20 2.10056 0.00129 0.00000 -0.00240 -0.00303 2.09753 A21 2.04577 -0.00038 0.00000 0.00020 0.00018 2.04596 A22 2.22178 0.00167 0.00000 -0.01230 -0.01250 2.20928 A23 2.03397 0.00060 0.00000 0.00403 0.00413 2.03810 A24 2.02669 -0.00227 0.00000 0.00843 0.00853 2.03522 A25 1.00110 0.00033 0.00000 -0.00802 -0.00782 0.99328 A26 2.63278 -0.00206 0.00000 0.03285 0.03252 2.66530 A27 1.29640 0.00105 0.00000 -0.03281 -0.03176 1.26463 A28 2.11965 -0.00036 0.00000 0.00533 0.00532 2.12497 A29 2.11493 0.00036 0.00000 -0.00071 -0.00179 2.11314 A30 2.04455 0.00001 0.00000 -0.00106 -0.00076 2.04379 D1 2.78839 -0.00130 0.00000 -0.03955 -0.03998 2.74841 D2 -0.39632 -0.00129 0.00000 -0.03461 -0.03497 -0.43129 D3 -2.79299 0.00080 0.00000 -0.11985 -0.11976 -2.91275 D4 0.30548 0.00082 0.00000 -0.11490 -0.11475 0.19074 D5 0.24922 0.00102 0.00000 -0.07639 -0.07660 0.17262 D6 -2.93549 0.00104 0.00000 -0.07144 -0.07158 -3.00707 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.44698 -0.00069 0.00000 0.01655 0.01674 1.46371 D9 -0.61117 -0.00138 0.00000 0.05978 0.06032 -0.55085 D10 0.61117 0.00138 0.00000 -0.05978 -0.06032 0.55085 D11 -1.08345 0.00070 0.00000 -0.04322 -0.04358 -1.12703 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.44698 0.00069 0.00000 -0.01655 -0.01674 -1.46371 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.08345 -0.00070 0.00000 0.04322 0.04358 1.12703 D16 -2.42937 0.00067 0.00000 0.03648 0.03596 -2.39341 D17 -3.04328 -0.00008 0.00000 -0.02570 -0.02604 -3.06932 D18 0.25166 -0.00120 0.00000 -0.02091 -0.02021 0.23145 D19 0.75549 0.00072 0.00000 0.03142 0.03084 0.78633 D20 0.14159 -0.00003 0.00000 -0.03076 -0.03116 0.11043 D21 -2.84666 -0.00116 0.00000 -0.02597 -0.02533 -2.87198 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.55753 0.00267 0.00000 0.08651 0.08684 -2.47070 D24 0.54332 0.00027 0.00000 0.05130 0.05100 0.59432 D25 -0.54332 -0.00027 0.00000 -0.05130 -0.05100 -0.59432 D26 0.04073 0.00239 0.00000 0.03521 0.03584 0.07657 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.55753 -0.00267 0.00000 -0.08651 -0.08684 2.47070 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.04073 -0.00239 0.00000 -0.03521 -0.03584 -0.07657 D31 2.42937 -0.00067 0.00000 -0.03648 -0.03596 2.39341 D32 -0.75549 -0.00072 0.00000 -0.03142 -0.03084 -0.78633 D33 -0.25166 0.00120 0.00000 0.02091 0.02021 -0.23145 D34 2.84666 0.00116 0.00000 0.02597 0.02533 2.87198 D35 3.04328 0.00008 0.00000 0.02570 0.02604 3.06932 D36 -0.14159 0.00003 0.00000 0.03076 0.03116 -0.11043 D37 -2.78839 0.00130 0.00000 0.03955 0.03998 -2.74841 D38 -0.24922 -0.00102 0.00000 0.07639 0.07660 -0.17262 D39 2.79299 -0.00080 0.00000 0.11985 0.11976 2.91275 D40 0.39632 0.00129 0.00000 0.03461 0.03497 0.43129 D41 2.93549 -0.00104 0.00000 0.07144 0.07158 3.00707 D42 -0.30548 -0.00082 0.00000 0.11490 0.11475 -0.19074 Item Value Threshold Converged? Maximum Force 0.004122 0.000450 NO RMS Force 0.001229 0.000300 NO Maximum Displacement 0.202567 0.001800 NO RMS Displacement 0.056381 0.001200 NO Predicted change in Energy= 2.699587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.432164 -0.213725 2.143285 2 6 0 -7.532215 0.764474 2.504980 3 6 0 -7.826483 1.973043 3.064329 4 6 0 -5.376779 -2.115716 -0.350797 5 6 0 -5.671047 -0.907147 0.208552 6 6 0 -4.771098 0.071052 0.570247 7 1 0 -8.105704 -1.202941 1.906270 8 1 0 -6.492010 0.538067 2.361527 9 1 0 -6.711252 -0.680740 0.352005 10 1 0 -3.713581 -0.109495 0.577479 11 1 0 -5.097558 1.060268 0.807262 12 1 0 -9.489681 -0.033178 2.136053 13 1 0 -7.047824 2.686949 3.245172 14 1 0 -8.796323 2.191748 3.467797 15 1 0 -4.406939 -2.334421 -0.754265 16 1 0 -6.155438 -2.829621 -0.531640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377535 0.000000 3 C 2.448903 1.363856 0.000000 4 C 4.378744 4.593132 5.863624 0.000000 5 C 3.442063 3.395857 4.593132 1.363856 0.000000 6 C 3.994866 3.442063 4.378744 2.448903 1.377535 7 H 1.068317 2.134963 3.392041 3.657122 2.982834 8 H 2.092133 1.074182 2.081804 3.955124 2.719913 9 H 2.527514 2.719913 3.955124 2.081804 1.074182 10 H 4.972689 4.365896 5.238067 2.766378 2.145700 11 H 3.811511 2.982834 3.657122 3.392041 2.134963 12 H 1.072842 2.145700 2.766378 5.238067 4.365896 13 H 3.397713 2.116229 1.071763 6.228079 4.902458 14 H 2.770062 2.135906 1.072944 6.695460 5.476603 15 H 5.394033 5.476603 6.695460 1.072944 2.135906 16 H 4.379683 4.902458 6.228079 1.071763 2.116229 6 7 8 9 10 6 C 0.000000 7 H 3.811511 0.000000 8 H 2.527514 2.417101 0.000000 9 H 2.092133 2.152424 2.360453 0.000000 10 H 1.072842 4.717208 3.364793 3.059933 0.000000 11 H 1.068317 3.921591 2.152424 2.417101 1.826619 12 H 4.972689 1.826619 3.059933 3.364793 5.983168 13 H 4.379683 4.247707 2.389027 4.452530 5.104298 14 H 5.394033 3.799900 3.044397 4.723015 6.283623 15 H 2.770062 4.694630 4.723015 3.044397 2.684135 16 H 3.397713 3.520373 4.452530 2.389027 3.819934 11 12 13 14 15 11 H 0.000000 12 H 4.717208 0.000000 13 H 3.520373 3.819934 0.000000 14 H 4.694630 2.684135 1.830856 0.000000 15 H 3.799900 6.283623 6.941464 7.588063 0.000000 16 H 4.247707 5.104298 6.744865 6.941464 1.830856 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.830533 -0.142388 0.786519 2 6 0 -0.930584 0.835810 1.148214 3 6 0 -1.224852 2.044380 1.707563 4 6 0 1.224852 -2.044380 -1.707563 5 6 0 0.930584 -0.835810 -1.148214 6 6 0 1.830533 0.142388 -0.786519 7 1 0 -1.504073 -1.131605 0.549504 8 1 0 0.109621 0.609403 1.004761 9 1 0 -0.109621 -0.609403 -1.004761 10 1 0 2.888050 -0.038159 -0.779287 11 1 0 1.504073 1.131605 -0.549504 12 1 0 -2.888050 0.038159 0.779287 13 1 0 -0.446193 2.758285 1.888406 14 1 0 -2.194692 2.263085 2.111031 15 1 0 2.194692 -2.263085 -2.111031 16 1 0 0.446193 -2.758285 -1.888406 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4568380 1.3447441 1.1244194 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 198.8371042727 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.466820990 A.U. after 12 cycles Convg = 0.1787D-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 0.000269700 -0.002929883 -0.001534517 2 6 -0.003509535 0.002662558 0.005989388 3 6 0.003966315 -0.004220786 0.004517791 4 6 -0.003966315 0.004220786 -0.004517791 5 6 0.003509535 -0.002662558 -0.005989388 6 6 -0.000269700 0.002929883 0.001534517 7 1 0.000011363 -0.001894074 0.001937310 8 1 0.004973997 -0.001614788 -0.002762641 9 1 -0.004973997 0.001614788 0.002762641 10 1 -0.000239145 -0.001384495 0.001582714 11 1 -0.000011363 0.001894074 -0.001937310 12 1 0.000239145 0.001384495 -0.001582714 13 1 -0.001151472 0.001626286 -0.000521523 14 1 -0.001335269 0.001839240 -0.004494260 15 1 0.001335269 -0.001839240 0.004494260 16 1 0.001151472 -0.001626286 0.000521523 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989388 RMS 0.002862506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005525962 RMS 0.001359039 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00060 0.00241 0.00371 0.00657 0.00932 Eigenvalues --- 0.01245 0.01296 0.01804 0.01805 0.01975 Eigenvalues --- 0.02043 0.02135 0.02473 0.03099 0.04291 Eigenvalues --- 0.06566 0.06986 0.12312 0.14250 0.15168 Eigenvalues --- 0.15182 0.15644 0.15698 0.15989 0.16052 Eigenvalues --- 0.16244 0.17844 0.19073 0.34379 0.34437 Eigenvalues --- 0.34437 0.34438 0.34440 0.34441 0.34441 Eigenvalues --- 0.34458 0.34595 0.34644 0.40063 0.45217 Eigenvalues --- 0.45440 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D23 D28 D16 1 0.36988 0.32876 -0.32337 0.32337 -0.24259 D31 D30 D26 D19 D32 1 0.24259 0.17426 -0.17426 -0.17423 0.17423 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05664 -0.01428 -0.00685 -0.00060 2 R2 -0.68515 0.36988 -0.00040 0.00241 3 R3 0.00523 -0.00605 0.00000 0.00371 4 R4 0.00412 -0.00169 0.00000 0.00657 5 R5 -0.00695 -0.00214 0.00000 0.00932 6 R6 0.00236 -0.02595 -0.00049 0.01245 7 R7 0.36352 0.32876 0.00000 0.01296 8 R8 0.00097 0.00002 0.00000 0.01804 9 R9 0.00131 0.00030 0.00131 0.01805 10 R10 -0.00695 -0.00214 -0.00223 0.01975 11 R11 0.00131 0.00030 0.00000 0.02043 12 R12 0.00097 0.00002 0.00000 0.02135 13 R13 0.05664 -0.01428 0.00025 0.02473 14 R14 0.00236 -0.02595 -0.00202 0.03099 15 R15 0.00412 -0.00169 0.00168 0.04291 16 R16 0.00523 -0.00605 0.00000 0.06566 17 A1 0.09830 0.00007 0.00089 0.06986 18 A2 0.05058 -0.00802 0.00000 0.12312 19 A3 -0.08739 0.01886 0.00024 0.14250 20 A4 -0.09079 -0.08717 0.00000 0.15168 21 A5 0.01629 0.14507 -0.00276 0.15182 22 A6 0.03960 -0.01021 0.00000 0.15644 23 A7 -0.05385 -0.00711 -0.00169 0.15698 24 A8 0.02118 0.01923 0.00000 0.15989 25 A9 0.03312 -0.01422 -0.00288 0.16052 26 A10 -0.11944 -0.01900 0.00000 0.16244 27 A11 0.00792 -0.02707 0.00304 0.17844 28 A12 0.02250 0.02229 0.00000 0.19073 29 A13 0.10807 -0.04318 0.00083 0.34379 30 A14 -0.10106 0.05879 0.00000 0.34437 31 A15 -0.01184 -0.00572 0.00000 0.34437 32 A16 -0.11944 -0.01900 -0.00144 0.34438 33 A17 -0.10106 0.05879 0.00249 0.34440 34 A18 0.10807 -0.04318 0.00000 0.34441 35 A19 0.02250 0.02229 0.00000 0.34441 36 A20 0.00792 -0.02707 -0.00341 0.34458 37 A21 -0.01184 -0.00572 0.00000 0.34595 38 A22 -0.05385 -0.00711 0.00625 0.34644 39 A23 0.03312 -0.01422 0.00089 0.40063 40 A24 0.02118 0.01923 0.00000 0.45217 41 A25 0.09830 0.00007 0.00349 0.45440 42 A26 0.01629 0.14507 0.00000 0.47172 43 A27 -0.09079 -0.08717 0.000001000.00000 44 A28 -0.08739 0.01886 0.000001000.00000 45 A29 0.05058 -0.00802 0.000001000.00000 46 A30 0.03960 -0.01021 0.000001000.00000 47 D1 0.05514 0.13965 0.000001000.00000 48 D2 0.07084 0.07075 0.000001000.00000 49 D3 -0.05997 -0.04328 0.000001000.00000 50 D4 -0.04428 -0.11218 0.000001000.00000 51 D5 0.00192 -0.02996 0.000001000.00000 52 D6 0.01761 -0.09887 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01710 0.02273 0.000001000.00000 55 D9 0.09972 0.13683 0.000001000.00000 56 D10 -0.09972 -0.13683 0.000001000.00000 57 D11 -0.08262 -0.11410 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01710 -0.02273 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.08262 0.11410 0.000001000.00000 62 D16 0.14793 -0.24259 0.000001000.00000 63 D17 0.14033 -0.06233 0.000001000.00000 64 D18 0.00094 0.01762 0.000001000.00000 65 D19 0.13244 -0.17423 0.000001000.00000 66 D20 0.12485 0.00603 0.000001000.00000 67 D21 -0.01454 0.08598 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.10622 -0.32337 0.000001000.00000 70 D24 0.02289 -0.14911 0.000001000.00000 71 D25 -0.02289 0.14911 0.000001000.00000 72 D26 0.08333 -0.17426 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.10622 0.32337 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.08333 0.17426 0.000001000.00000 77 D31 -0.14793 0.24259 0.000001000.00000 78 D32 -0.13244 0.17423 0.000001000.00000 79 D33 -0.00094 -0.01762 0.000001000.00000 80 D34 0.01454 -0.08598 0.000001000.00000 81 D35 -0.14033 0.06233 0.000001000.00000 82 D36 -0.12485 -0.00603 0.000001000.00000 83 D37 -0.05514 -0.13965 0.000001000.00000 84 D38 -0.00192 0.02996 0.000001000.00000 85 D39 0.05997 0.04328 0.000001000.00000 86 D40 -0.07084 -0.07075 0.000001000.00000 87 D41 -0.01761 0.09887 0.000001000.00000 88 D42 0.04428 0.11218 0.000001000.00000 RFO step: Lambda0=6.555708292D-03 Lambda=-9.73077423D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.05607687 RMS(Int)= 0.00177808 Iteration 2 RMS(Cart)= 0.00176839 RMS(Int)= 0.00096088 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00096087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096087 ClnCor: largest displacement from symmetrization is 3.93D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60316 0.00246 0.00000 -0.00538 -0.00465 2.59852 R2 7.54920 -0.00087 0.00000 0.20486 0.20459 7.75379 R3 2.01883 0.00133 0.00000 -0.00108 -0.00108 2.01774 R4 2.02738 0.00001 0.00000 -0.00112 -0.00112 2.02626 R5 2.57731 0.00049 0.00000 -0.00203 -0.00181 2.57551 R6 2.02991 0.00553 0.00000 -0.00488 -0.00488 2.02503 R7 11.08064 -0.00160 0.00000 0.16041 0.16016 11.24080 R8 2.02534 0.00016 0.00000 0.00023 0.00023 2.02557 R9 2.02757 -0.00011 0.00000 0.00036 0.00036 2.02792 R10 2.57731 0.00049 0.00000 -0.00203 -0.00181 2.57551 R11 2.02757 -0.00011 0.00000 0.00036 0.00036 2.02792 R12 2.02534 0.00016 0.00000 0.00023 0.00023 2.02557 R13 2.60316 0.00246 0.00000 -0.00538 -0.00465 2.59852 R14 2.02991 0.00553 0.00000 -0.00488 -0.00488 2.02503 R15 2.02738 0.00001 0.00000 -0.00112 -0.00112 2.02626 R16 2.01883 0.00133 0.00000 -0.00108 -0.00108 2.01774 A1 0.99328 -0.00013 0.00000 -0.00410 -0.00326 0.99002 A2 2.11314 0.00031 0.00000 -0.00606 -0.00636 2.10678 A3 2.12497 -0.00011 0.00000 0.01445 0.01277 2.13774 A4 1.26463 0.00117 0.00000 -0.04018 -0.03837 1.22626 A5 2.66530 -0.00167 0.00000 0.07477 0.07347 2.73877 A6 2.04379 -0.00019 0.00000 -0.00828 -0.00636 2.03743 A7 2.20928 0.00175 0.00000 0.00313 0.00134 2.21063 A8 2.03522 -0.00215 0.00000 0.00375 0.00428 2.03949 A9 2.03810 0.00040 0.00000 -0.00807 -0.00739 2.03071 A10 0.32728 0.00066 0.00000 -0.01082 -0.00875 0.31853 A11 2.09753 0.00146 0.00000 -0.01109 -0.01189 2.08563 A12 2.12925 -0.00094 0.00000 0.01231 0.01376 2.14301 A13 1.83302 0.00094 0.00000 -0.02513 -0.02521 1.80781 A14 2.40206 -0.00074 0.00000 0.03463 0.03281 2.43488 A15 2.04596 -0.00033 0.00000 -0.00469 -0.00548 2.04048 A16 0.32728 0.00066 0.00000 -0.01082 -0.00875 0.31853 A17 2.40206 -0.00074 0.00000 0.03463 0.03281 2.43488 A18 1.83302 0.00094 0.00000 -0.02513 -0.02521 1.80781 A19 2.12925 -0.00094 0.00000 0.01231 0.01376 2.14301 A20 2.09753 0.00146 0.00000 -0.01109 -0.01189 2.08563 A21 2.04596 -0.00033 0.00000 -0.00469 -0.00548 2.04048 A22 2.20928 0.00175 0.00000 0.00313 0.00134 2.21063 A23 2.03810 0.00040 0.00000 -0.00807 -0.00739 2.03071 A24 2.03522 -0.00215 0.00000 0.00375 0.00428 2.03949 A25 0.99328 -0.00013 0.00000 -0.00410 -0.00326 0.99002 A26 2.66530 -0.00167 0.00000 0.07477 0.07347 2.73877 A27 1.26463 0.00117 0.00000 -0.04018 -0.03837 1.22626 A28 2.12497 -0.00011 0.00000 0.01445 0.01277 2.13774 A29 2.11314 0.00031 0.00000 -0.00606 -0.00636 2.10678 A30 2.04379 -0.00019 0.00000 -0.00828 -0.00636 2.03743 D1 2.74841 -0.00106 0.00000 0.09068 0.08903 2.83743 D2 -0.43129 -0.00071 0.00000 0.05184 0.05036 -0.38093 D3 -2.91275 0.00076 0.00000 0.00296 0.00309 -2.90967 D4 0.19074 0.00111 0.00000 -0.03587 -0.03558 0.15515 D5 0.17262 0.00094 0.00000 0.00493 0.00400 0.17662 D6 -3.00707 0.00128 0.00000 -0.03390 -0.03467 -3.04175 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.46371 -0.00026 0.00000 0.00896 0.00837 1.47209 D9 -0.55085 -0.00122 0.00000 0.06510 0.06544 -0.48540 D10 0.55085 0.00122 0.00000 -0.06510 -0.06544 0.48540 D11 -1.12703 0.00096 0.00000 -0.05614 -0.05707 -1.18410 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.46371 0.00026 0.00000 -0.00896 -0.00837 -1.47209 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.12703 -0.00096 0.00000 0.05614 0.05707 1.18410 D16 -2.39341 0.00051 0.00000 -0.16406 -0.16401 -2.55743 D17 -3.06932 0.00022 0.00000 -0.03493 -0.03497 -3.10428 D18 0.23145 -0.00125 0.00000 -0.00826 -0.00904 0.22241 D19 0.78633 0.00021 0.00000 -0.12539 -0.12574 0.66059 D20 0.11043 -0.00007 0.00000 0.00373 0.00331 0.11374 D21 -2.87198 -0.00155 0.00000 0.03041 0.02924 -2.84275 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.47070 0.00227 0.00000 -0.19361 -0.19491 -2.66561 D24 0.59432 -0.00017 0.00000 -0.10902 -0.10999 0.48433 D25 -0.59432 0.00017 0.00000 0.10902 0.10999 -0.48433 D26 0.07657 0.00244 0.00000 -0.08458 -0.08492 -0.00835 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.47070 -0.00227 0.00000 0.19361 0.19491 2.66561 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.07657 -0.00244 0.00000 0.08458 0.08492 0.00835 D31 2.39341 -0.00051 0.00000 0.16406 0.16401 2.55743 D32 -0.78633 -0.00021 0.00000 0.12539 0.12574 -0.66059 D33 -0.23145 0.00125 0.00000 0.00826 0.00904 -0.22241 D34 2.87198 0.00155 0.00000 -0.03041 -0.02924 2.84275 D35 3.06932 -0.00022 0.00000 0.03493 0.03497 3.10428 D36 -0.11043 0.00007 0.00000 -0.00373 -0.00331 -0.11374 D37 -2.74841 0.00106 0.00000 -0.09068 -0.08903 -2.83743 D38 -0.17262 -0.00094 0.00000 -0.00493 -0.00400 -0.17662 D39 2.91275 -0.00076 0.00000 -0.00296 -0.00309 2.90967 D40 0.43129 0.00071 0.00000 -0.05184 -0.05036 0.38093 D41 3.00707 -0.00128 0.00000 0.03390 0.03467 3.04175 D42 -0.19074 -0.00111 0.00000 0.03587 0.03558 -0.15515 Item Value Threshold Converged? Maximum Force 0.005526 0.000450 NO RMS Force 0.001359 0.000300 NO Maximum Displacement 0.145558 0.001800 NO RMS Displacement 0.056908 0.001200 NO Predicted change in Energy= 3.394167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.487443 -0.183133 2.156847 2 6 0 -7.586122 0.802350 2.484377 3 6 0 -7.865468 1.994036 3.083829 4 6 0 -5.337794 -2.136708 -0.370297 5 6 0 -5.617140 -0.945022 0.229155 6 6 0 -4.715818 0.040460 0.556685 7 1 0 -8.152584 -1.159853 1.884885 8 1 0 -6.550469 0.587923 2.311835 9 1 0 -6.652792 -0.730596 0.401697 10 1 0 -3.655267 -0.109201 0.506134 11 1 0 -5.050678 1.017181 0.828647 12 1 0 -9.547995 -0.033472 2.207398 13 1 0 -7.074292 2.696326 3.256354 14 1 0 -8.811293 2.205010 3.544823 15 1 0 -4.391969 -2.347683 -0.831291 16 1 0 -6.128970 -2.838999 -0.542822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375075 0.000000 3 C 2.446674 1.362899 0.000000 4 C 4.485890 4.673564 5.948375 0.000000 5 C 3.540496 3.466442 4.673564 1.362899 0.000000 6 C 4.103129 3.540496 4.485890 2.446674 1.375075 7 H 1.067744 2.128499 3.386284 3.736727 3.035798 8 H 2.090554 1.071600 2.074210 4.010988 2.749287 9 H 2.597347 2.749287 4.010988 2.074210 1.071600 10 H 5.106882 4.493995 5.365995 2.776655 2.150409 11 H 3.875077 3.035798 3.736727 3.386284 2.128499 12 H 1.072251 2.150409 2.776655 5.365995 4.493995 13 H 3.390752 2.108333 1.071885 6.286990 4.954457 14 H 2.781112 2.143140 1.073131 6.800285 5.578438 15 H 5.512455 5.578438 6.800285 1.073131 2.143140 16 H 4.461416 4.954457 6.286990 1.071885 2.108333 6 7 8 9 10 6 C 0.000000 7 H 3.875077 0.000000 8 H 2.597347 2.409103 0.000000 9 H 2.090554 2.152552 2.323271 0.000000 10 H 1.072251 4.819822 3.482633 3.063037 0.000000 11 H 1.067744 3.934074 2.152552 2.409103 1.822066 12 H 5.106882 1.822066 3.063037 3.482633 6.133863 13 H 4.461416 4.232465 2.368938 4.480014 5.208111 14 H 5.512455 3.809409 3.040815 4.812083 6.416682 15 H 2.781112 4.788609 4.812083 3.040815 2.709656 16 H 3.390752 3.578869 4.480014 2.368938 3.830315 11 12 13 14 15 11 H 0.000000 12 H 4.819822 0.000000 13 H 3.578869 3.830315 0.000000 14 H 4.788609 2.709656 1.828054 0.000000 15 H 3.809409 6.416682 7.024651 7.707646 0.000000 16 H 4.232465 5.208111 6.779911 7.024651 1.828054 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885813 -0.111797 0.800081 2 6 0 -0.984491 0.873686 1.127611 3 6 0 -1.263837 2.065372 1.727063 4 6 0 1.263837 -2.065372 -1.727063 5 6 0 0.984491 -0.873686 -1.127611 6 6 0 1.885813 0.111797 -0.800081 7 1 0 -1.550953 -1.088517 0.528119 8 1 0 0.051161 0.659260 0.955069 9 1 0 -0.051161 -0.659260 -0.955069 10 1 0 2.946364 -0.037865 -0.850632 11 1 0 1.550953 1.088517 -0.528119 12 1 0 -2.946364 0.037865 0.850632 13 1 0 -0.472661 2.767662 1.899588 14 1 0 -2.209662 2.276346 2.188057 15 1 0 2.209662 -2.276346 -2.188057 16 1 0 0.472661 -2.767662 -1.899588 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4395052 1.2922043 1.0835803 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 197.5333214940 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.463259885 A.U. after 11 cycles Convg = 0.8080D-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 0.000584897 -0.005174963 -0.002347775 2 6 -0.003801390 0.001259361 0.008365560 3 6 0.005329037 -0.000977641 0.006317588 4 6 -0.005329037 0.000977641 -0.006317588 5 6 0.003801390 -0.001259361 -0.008365560 6 6 -0.000584897 0.005174963 0.002347775 7 1 0.000111682 -0.002513548 0.000981657 8 1 0.005315655 -0.001715704 -0.004002674 9 1 -0.005315655 0.001715704 0.004002674 10 1 -0.000054283 -0.002587893 0.001127688 11 1 -0.000111682 0.002513548 -0.000981657 12 1 0.000054283 0.002587893 -0.001127688 13 1 -0.001547964 0.002392467 -0.000450933 14 1 -0.002069431 0.001267138 -0.005920738 15 1 0.002069431 -0.001267138 0.005920738 16 1 0.001547964 -0.002392467 0.000450933 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365560 RMS 0.003533611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006125137 RMS 0.001712821 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00095 0.00334 0.00365 0.00619 0.00692 Eigenvalues --- 0.00877 0.01222 0.01564 0.01817 0.01868 Eigenvalues --- 0.02017 0.02138 0.02359 0.02499 0.04307 Eigenvalues --- 0.06474 0.06574 0.13706 0.14602 0.14740 Eigenvalues --- 0.15626 0.15796 0.15816 0.15960 0.16001 Eigenvalues --- 0.16953 0.18924 0.19458 0.34379 0.34433 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34458 0.34595 0.34649 0.40141 0.45217 Eigenvalues --- 0.45626 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D10 D9 A26 1 0.47472 0.43337 -0.19050 0.19050 0.17839 A5 D11 D15 D31 D16 1 0.17839 -0.16237 0.16237 0.15988 -0.15988 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05708 -0.00468 -0.00456 -0.00095 2 R2 -0.69285 0.43337 0.00344 0.00334 3 R3 0.00503 0.00099 0.00000 0.00365 4 R4 0.00398 0.00009 0.00000 0.00619 5 R5 -0.00286 0.01795 0.00150 0.00692 6 R6 0.00249 -0.00995 0.00000 0.00877 7 R7 0.37113 0.47472 0.00000 0.01222 8 R8 0.00072 0.00123 0.00000 0.01564 9 R9 0.00107 -0.00167 0.00151 0.01817 10 R10 -0.00286 0.01795 0.00000 0.01868 11 R11 0.00107 -0.00167 -0.00441 0.02017 12 R12 0.00072 0.00123 0.00000 0.02138 13 R13 0.05708 -0.00468 -0.00045 0.02359 14 R14 0.00249 -0.00995 -0.00039 0.02499 15 R15 0.00398 0.00009 -0.00017 0.04307 16 R16 0.00503 0.00099 0.00000 0.06474 17 A1 0.10199 0.01777 0.00158 0.06574 18 A2 0.05759 -0.00184 0.00000 0.13706 19 A3 -0.09620 0.00283 0.00051 0.14602 20 A4 -0.07795 -0.11049 -0.00600 0.14740 21 A5 0.00460 0.17839 0.00000 0.15626 22 A6 0.04140 0.00003 0.00000 0.15796 23 A7 -0.05586 -0.01341 -0.00121 0.15816 24 A8 0.01978 0.00652 0.00000 0.15960 25 A9 0.03739 0.00687 0.00367 0.16001 26 A10 -0.12358 -0.00559 0.00000 0.16953 27 A11 -0.00133 -0.00474 0.00470 0.18924 28 A12 0.02790 0.01495 0.00000 0.19458 29 A13 0.10875 -0.02066 0.00150 0.34379 30 A14 -0.10138 0.02442 0.00189 0.34433 31 A15 -0.00683 -0.00379 0.00000 0.34437 32 A16 -0.12358 -0.00559 0.00000 0.34437 33 A17 -0.10138 0.02442 0.00036 0.34439 34 A18 0.10875 -0.02066 0.00000 0.34441 35 A19 0.02790 0.01495 0.00000 0.34441 36 A20 -0.00133 -0.00474 -0.00516 0.34458 37 A21 -0.00683 -0.00379 0.00000 0.34595 38 A22 -0.05586 -0.01341 0.00703 0.34649 39 A23 0.03739 0.00687 0.00417 0.40141 40 A24 0.01978 0.00652 0.00000 0.45217 41 A25 0.10199 0.01777 0.00511 0.45626 42 A26 0.00460 0.17839 0.00000 0.47172 43 A27 -0.07795 -0.11049 0.000001000.00000 44 A28 -0.09620 0.00283 0.000001000.00000 45 A29 0.05759 -0.00184 0.000001000.00000 46 A30 0.04140 0.00003 0.000001000.00000 47 D1 0.03248 0.08918 0.000001000.00000 48 D2 0.05574 0.08918 0.000001000.00000 49 D3 -0.06768 -0.14958 0.000001000.00000 50 D4 -0.04441 -0.14959 0.000001000.00000 51 D5 -0.00423 -0.12678 0.000001000.00000 52 D6 0.01904 -0.12679 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01689 0.02814 0.000001000.00000 55 D9 0.09221 0.19050 0.000001000.00000 56 D10 -0.09221 -0.19050 0.000001000.00000 57 D11 -0.07532 -0.16237 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01689 -0.02814 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.07532 0.16237 0.000001000.00000 62 D16 0.14272 -0.15988 0.000001000.00000 63 D17 0.13796 -0.01635 0.000001000.00000 64 D18 0.01012 -0.05770 0.000001000.00000 65 D19 0.12020 -0.15987 0.000001000.00000 66 D20 0.11545 -0.01634 0.000001000.00000 67 D21 -0.01239 -0.05768 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.11016 -0.12943 0.000001000.00000 70 D24 0.01833 -0.12525 0.000001000.00000 71 D25 -0.01833 0.12525 0.000001000.00000 72 D26 0.09183 -0.00417 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.11016 0.12943 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.09183 0.00417 0.000001000.00000 77 D31 -0.14272 0.15988 0.000001000.00000 78 D32 -0.12020 0.15987 0.000001000.00000 79 D33 -0.01012 0.05770 0.000001000.00000 80 D34 0.01239 0.05768 0.000001000.00000 81 D35 -0.13796 0.01635 0.000001000.00000 82 D36 -0.11545 0.01634 0.000001000.00000 83 D37 -0.03248 -0.08918 0.000001000.00000 84 D38 0.00423 0.12678 0.000001000.00000 85 D39 0.06768 0.14958 0.000001000.00000 86 D40 -0.05574 -0.08918 0.000001000.00000 87 D41 -0.01904 0.12679 0.000001000.00000 88 D42 0.04441 0.14959 0.000001000.00000 RFO step: Lambda0=4.107269694D-03 Lambda=-3.65803359D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.05567729 RMS(Int)= 0.00159071 Iteration 2 RMS(Cart)= 0.00137450 RMS(Int)= 0.00057666 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00057666 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057666 ClnCor: largest displacement from symmetrization is 1.99D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59852 0.00364 0.00000 0.00112 0.00100 2.59951 R2 7.75379 -0.00174 0.00000 0.18616 0.18630 7.94009 R3 2.01774 0.00208 0.00000 0.00258 0.00258 2.02033 R4 2.02626 0.00025 0.00000 0.00051 0.00051 2.02677 R5 2.57551 0.00246 0.00000 0.01178 0.01182 2.58733 R6 2.02503 0.00613 0.00000 0.00242 0.00242 2.02745 R7 11.24080 -0.00044 0.00000 0.20019 0.20013 11.44093 R8 2.02557 0.00035 0.00000 0.00070 0.00070 2.02627 R9 2.02792 -0.00047 0.00000 -0.00098 -0.00098 2.02694 R10 2.57551 0.00246 0.00000 0.01178 0.01182 2.58733 R11 2.02792 -0.00047 0.00000 -0.00098 -0.00098 2.02694 R12 2.02557 0.00035 0.00000 0.00070 0.00070 2.02627 R13 2.59852 0.00364 0.00000 0.00112 0.00100 2.59951 R14 2.02503 0.00613 0.00000 0.00242 0.00242 2.02745 R15 2.02626 0.00025 0.00000 0.00051 0.00051 2.02677 R16 2.01774 0.00208 0.00000 0.00258 0.00258 2.02033 A1 0.99002 -0.00043 0.00000 0.00900 0.00873 0.99875 A2 2.10678 0.00046 0.00000 0.00106 -0.00005 2.10673 A3 2.13774 -0.00008 0.00000 -0.00143 -0.00223 2.13551 A4 1.22626 0.00125 0.00000 -0.04554 -0.04335 1.18291 A5 2.73877 -0.00165 0.00000 0.06792 0.06812 2.80689 A6 2.03743 -0.00034 0.00000 0.00108 0.00286 2.04029 A7 2.21063 0.00231 0.00000 -0.00578 -0.00556 2.20507 A8 2.03949 -0.00288 0.00000 -0.00152 -0.00175 2.03775 A9 2.03071 0.00063 0.00000 0.00880 0.00856 2.03927 A10 0.31853 0.00077 0.00000 0.00425 0.00422 0.32274 A11 2.08563 0.00239 0.00000 0.00462 0.00417 2.08980 A12 2.14301 -0.00199 0.00000 0.00404 0.00379 2.14680 A13 1.80781 0.00172 0.00000 -0.00267 -0.00305 1.80475 A14 2.43488 -0.00159 0.00000 0.00244 0.00181 2.43668 A15 2.04048 -0.00011 0.00000 0.00066 -0.00020 2.04028 A16 0.31853 0.00077 0.00000 0.00425 0.00422 0.32274 A17 2.43488 -0.00159 0.00000 0.00244 0.00181 2.43668 A18 1.80781 0.00172 0.00000 -0.00267 -0.00305 1.80475 A19 2.14301 -0.00199 0.00000 0.00404 0.00379 2.14680 A20 2.08563 0.00239 0.00000 0.00462 0.00417 2.08980 A21 2.04048 -0.00011 0.00000 0.00066 -0.00020 2.04028 A22 2.21063 0.00231 0.00000 -0.00578 -0.00556 2.20507 A23 2.03071 0.00063 0.00000 0.00880 0.00856 2.03927 A24 2.03949 -0.00288 0.00000 -0.00152 -0.00175 2.03775 A25 0.99002 -0.00043 0.00000 0.00900 0.00873 0.99875 A26 2.73877 -0.00165 0.00000 0.06792 0.06812 2.80689 A27 1.22626 0.00125 0.00000 -0.04554 -0.04335 1.18291 A28 2.13774 -0.00008 0.00000 -0.00143 -0.00223 2.13551 A29 2.10678 0.00046 0.00000 0.00106 -0.00005 2.10673 A30 2.03743 -0.00034 0.00000 0.00108 0.00286 2.04029 D1 2.83743 -0.00130 0.00000 0.00710 0.00704 2.84447 D2 -0.38093 -0.00028 0.00000 0.03188 0.03171 -0.34922 D3 -2.90967 -0.00009 0.00000 -0.09168 -0.09107 -3.00074 D4 0.15515 0.00092 0.00000 -0.06690 -0.06639 0.08877 D5 0.17662 0.00072 0.00000 -0.07589 -0.07592 0.10070 D6 -3.04175 0.00174 0.00000 -0.05111 -0.05124 -3.09299 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.47209 0.00049 0.00000 0.01208 0.01221 1.48430 D9 -0.48540 -0.00069 0.00000 0.07941 0.08052 -0.40488 D10 0.48540 0.00069 0.00000 -0.07941 -0.08052 0.40488 D11 -1.18410 0.00118 0.00000 -0.06733 -0.06831 -1.25241 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.47209 -0.00049 0.00000 -0.01208 -0.01221 -1.48430 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.18410 -0.00118 0.00000 0.06733 0.06831 1.25241 D16 -2.55743 0.00089 0.00000 -0.01547 -0.01536 -2.57278 D17 -3.10428 0.00062 0.00000 0.00830 0.00841 -3.09587 D18 0.22241 -0.00128 0.00000 -0.05251 -0.05246 0.16995 D19 0.66059 0.00001 0.00000 -0.03974 -0.03966 0.62094 D20 0.11374 -0.00025 0.00000 -0.01597 -0.01589 0.09785 D21 -2.84275 -0.00215 0.00000 -0.07678 -0.07676 -2.91951 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.66561 0.00265 0.00000 0.05059 0.05068 -2.61493 D24 0.48433 -0.00026 0.00000 -0.02226 -0.02212 0.46220 D25 -0.48433 0.00026 0.00000 0.02226 0.02212 -0.46220 D26 -0.00835 0.00292 0.00000 0.07285 0.07280 0.06446 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.66561 -0.00265 0.00000 -0.05059 -0.05068 2.61493 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00835 -0.00292 0.00000 -0.07285 -0.07280 -0.06446 D31 2.55743 -0.00089 0.00000 0.01547 0.01536 2.57278 D32 -0.66059 -0.00001 0.00000 0.03974 0.03966 -0.62094 D33 -0.22241 0.00128 0.00000 0.05251 0.05246 -0.16995 D34 2.84275 0.00215 0.00000 0.07678 0.07676 2.91951 D35 3.10428 -0.00062 0.00000 -0.00830 -0.00841 3.09587 D36 -0.11374 0.00025 0.00000 0.01597 0.01589 -0.09785 D37 -2.83743 0.00130 0.00000 -0.00710 -0.00704 -2.84447 D38 -0.17662 -0.00072 0.00000 0.07589 0.07592 -0.10070 D39 2.90967 0.00009 0.00000 0.09168 0.09107 3.00074 D40 0.38093 0.00028 0.00000 -0.03188 -0.03171 0.34922 D41 3.04175 -0.00174 0.00000 0.05111 0.05124 3.09299 D42 -0.15515 -0.00092 0.00000 0.06690 0.06639 -0.08877 Item Value Threshold Converged? Maximum Force 0.006125 0.000450 NO RMS Force 0.001713 0.000300 NO Maximum Displacement 0.199999 0.001800 NO RMS Displacement 0.055634 0.001200 NO Predicted change in Energy= 3.380527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.528374 -0.159397 2.189537 2 6 0 -7.620691 0.821758 2.514694 3 6 0 -7.899951 2.015867 3.123550 4 6 0 -5.303311 -2.158539 -0.410018 5 6 0 -5.582571 -0.964431 0.198838 6 6 0 -4.674888 0.016724 0.523995 7 1 0 -8.198563 -1.111373 1.831819 8 1 0 -6.588440 0.611221 2.311695 9 1 0 -6.614822 -0.753894 0.401837 10 1 0 -3.617761 -0.115504 0.400299 11 1 0 -5.004699 0.968700 0.881713 12 1 0 -9.585501 -0.027169 2.313233 13 1 0 -7.112838 2.724574 3.290629 14 1 0 -8.857440 2.244677 3.549410 15 1 0 -4.345822 -2.387350 -0.835878 16 1 0 -6.090424 -2.867247 -0.577097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375602 0.000000 3 C 2.449299 1.369155 0.000000 4 C 4.599488 4.775601 6.054279 0.000000 5 C 3.645370 3.564771 4.775601 1.369155 0.000000 6 C 4.201715 3.645370 4.599488 2.449299 1.375602 7 H 1.069110 2.130082 3.396670 3.808526 3.087334 8 H 2.090962 1.072883 2.086192 4.090336 2.821102 9 H 2.685327 2.821102 4.090336 2.086192 1.072883 10 H 5.226607 4.623048 5.504179 2.769781 2.149824 11 H 3.924194 3.087334 3.808526 3.396670 2.130082 12 H 1.072521 2.149824 2.769781 5.504179 4.623048 13 H 3.396091 2.116766 1.072254 6.388581 5.050707 14 H 2.781566 2.150554 1.072612 6.906317 5.678862 15 H 5.622335 5.678862 6.906317 1.072612 2.150554 16 H 4.574966 5.050707 6.388581 1.072254 2.116766 6 7 8 9 10 6 C 0.000000 7 H 3.924194 0.000000 8 H 2.685327 2.406265 0.000000 9 H 2.090962 2.163533 2.347721 0.000000 10 H 1.072521 4.901505 3.606452 3.064298 0.000000 11 H 1.069110 3.928126 2.163533 2.406265 1.825063 12 H 5.226607 1.825063 3.064298 3.606452 6.267459 13 H 4.574966 4.245164 2.387376 4.548942 5.351225 14 H 5.622335 3.827180 3.057528 4.891623 6.552983 15 H 2.781566 4.856782 4.891623 3.057528 2.686911 16 H 3.396091 3.651057 4.548942 2.387376 3.826416 11 12 13 14 15 11 H 0.000000 12 H 4.901505 0.000000 13 H 3.651057 3.826416 0.000000 14 H 4.856782 2.686911 1.827815 0.000000 15 H 3.827180 6.552983 7.128548 7.812881 0.000000 16 H 4.245164 5.351225 6.875543 7.128548 1.827815 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.926743 -0.088060 0.832771 2 6 0 -1.019060 0.893094 1.157928 3 6 0 -1.298320 2.087203 1.766784 4 6 0 1.298320 -2.087203 -1.766784 5 6 0 1.019060 -0.893094 -1.157928 6 6 0 1.926743 0.088060 -0.832771 7 1 0 -1.596932 -1.040036 0.475053 8 1 0 0.013191 0.682558 0.954929 9 1 0 -0.013191 -0.682558 -0.954929 10 1 0 2.983870 -0.044168 -0.956467 11 1 0 1.596932 1.040036 -0.475053 12 1 0 -2.983870 0.044168 0.956467 13 1 0 -0.511207 2.795910 1.933863 14 1 0 -2.255809 2.316013 2.192644 15 1 0 2.255809 -2.316013 -2.192644 16 1 0 0.511207 -2.795910 -1.933863 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4204268 1.2336757 1.0405503 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 195.7660521154 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.462699776 A.U. after 11 cycles Convg = 0.5848D-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 0.001355450 -0.004318958 -0.001500742 2 6 -0.003616075 0.003559234 0.007339527 3 6 0.006409265 -0.003406860 0.002286695 4 6 -0.006409265 0.003406860 -0.002286695 5 6 0.003616075 -0.003559234 -0.007339527 6 6 -0.001355450 0.004318958 0.001500742 7 1 -0.000452145 -0.001760750 0.001658732 8 1 0.002416928 -0.000326235 -0.002379097 9 1 -0.002416928 0.000326235 0.002379097 10 1 -0.000122089 -0.002397522 0.001454346 11 1 0.000452145 0.001760750 -0.001658732 12 1 0.000122089 0.002397522 -0.001454346 13 1 -0.001364134 0.001317251 0.000056999 14 1 -0.001756647 -0.000076974 -0.004394075 15 1 0.001756647 0.000076974 0.004394075 16 1 0.001364134 -0.001317251 -0.000056999 ------------------------------------------------------------------- Cartesian Forces: Max 0.007339527 RMS 0.002970769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002839562 RMS 0.001240336 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00100 0.00358 0.00460 0.00592 0.00654 Eigenvalues --- 0.00829 0.01179 0.01356 0.01760 0.01812 Eigenvalues --- 0.02008 0.02135 0.02338 0.02448 0.04342 Eigenvalues --- 0.06287 0.06424 0.14147 0.14724 0.14915 Eigenvalues --- 0.15551 0.15807 0.15809 0.15981 0.16041 Eigenvalues --- 0.16909 0.19035 0.19475 0.34381 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34463 0.34595 0.34660 0.40301 0.45217 Eigenvalues --- 0.45691 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D16 D31 D28 1 0.45529 0.41674 -0.21125 0.21125 0.19413 D23 D19 D32 D10 D9 1 -0.19413 -0.18942 0.18942 -0.17855 0.17855 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05693 -0.00543 -0.00471 -0.00100 2 R2 -0.70502 0.41674 0.00000 0.00358 3 R3 0.00487 -0.00048 0.00107 0.00460 4 R4 0.00395 -0.00079 0.00000 0.00592 5 R5 -0.00223 0.00003 0.00113 0.00654 6 R6 0.00233 -0.01235 0.00000 0.00829 7 R7 0.35813 0.45529 0.00000 0.01179 8 R8 0.00068 -0.00031 0.00000 0.01356 9 R9 0.00113 -0.00125 0.00000 0.01760 10 R10 -0.00223 0.00003 -0.00016 0.01812 11 R11 0.00113 -0.00125 -0.00313 0.02008 12 R12 0.00068 -0.00031 0.00000 0.02135 13 R13 0.05693 -0.00543 -0.00054 0.02338 14 R14 0.00233 -0.01235 0.00023 0.02448 15 R15 0.00395 -0.00079 0.00013 0.04342 16 R16 0.00487 -0.00048 0.00145 0.06287 17 A1 0.10205 0.01953 0.00000 0.06424 18 A2 0.06188 -0.00201 0.00000 0.14147 19 A3 -0.10064 0.00168 -0.00640 0.14724 20 A4 -0.06728 -0.09034 0.00183 0.14915 21 A5 -0.00038 0.16105 0.00000 0.15551 22 A6 0.04091 0.00095 -0.00026 0.15807 23 A7 -0.05642 -0.00274 0.00000 0.15809 24 A8 0.02133 0.00620 0.00000 0.15981 25 A9 0.03596 -0.00438 0.00116 0.16041 26 A10 -0.12431 -0.00906 0.00000 0.16909 27 A11 -0.00399 -0.00061 0.00367 0.19035 28 A12 0.02656 0.00226 0.00000 0.19475 29 A13 0.10818 -0.01673 0.00006 0.34381 30 A14 -0.10267 0.01815 0.00077 0.34434 31 A15 -0.00950 0.00062 0.00000 0.34437 32 A16 -0.12431 -0.00906 0.00000 0.34437 33 A17 -0.10267 0.01815 0.00024 0.34439 34 A18 0.10818 -0.01673 0.00000 0.34441 35 A19 0.02656 0.00226 0.00000 0.34441 36 A20 -0.00399 -0.00061 -0.00235 0.34463 37 A21 -0.00950 0.00062 0.00000 0.34595 38 A22 -0.05642 -0.00274 0.00337 0.34660 39 A23 0.03596 -0.00438 -0.00337 0.40301 40 A24 0.02133 0.00620 0.00000 0.45217 41 A25 0.10205 0.01953 0.00323 0.45691 42 A26 -0.00038 0.16105 0.00000 0.47172 43 A27 -0.06728 -0.09034 0.000001000.00000 44 A28 -0.10064 0.00168 0.000001000.00000 45 A29 0.06188 -0.00201 0.000001000.00000 46 A30 0.04091 0.00095 0.000001000.00000 47 D1 0.02797 0.11721 0.000001000.00000 48 D2 0.05011 0.09511 0.000001000.00000 49 D3 -0.06438 -0.09574 0.000001000.00000 50 D4 -0.04223 -0.11784 0.000001000.00000 51 D5 0.00236 -0.07681 0.000001000.00000 52 D6 0.02451 -0.09891 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01998 0.00348 0.000001000.00000 55 D9 0.08848 0.17855 0.000001000.00000 56 D10 -0.08848 -0.17855 0.000001000.00000 57 D11 -0.06850 -0.17507 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01998 -0.00348 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.06850 0.17507 0.000001000.00000 62 D16 0.14445 -0.21125 0.000001000.00000 63 D17 0.13847 -0.03992 0.000001000.00000 64 D18 0.01101 -0.06217 0.000001000.00000 65 D19 0.12268 -0.18942 0.000001000.00000 66 D20 0.11670 -0.01808 0.000001000.00000 67 D21 -0.01076 -0.04033 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.10390 -0.19413 0.000001000.00000 70 D24 0.01914 -0.14984 0.000001000.00000 71 D25 -0.01914 0.14984 0.000001000.00000 72 D26 0.08476 -0.04430 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.10390 0.19413 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.08476 0.04430 0.000001000.00000 77 D31 -0.14445 0.21125 0.000001000.00000 78 D32 -0.12268 0.18942 0.000001000.00000 79 D33 -0.01101 0.06217 0.000001000.00000 80 D34 0.01076 0.04033 0.000001000.00000 81 D35 -0.13847 0.03992 0.000001000.00000 82 D36 -0.11670 0.01808 0.000001000.00000 83 D37 -0.02797 -0.11721 0.000001000.00000 84 D38 -0.00236 0.07681 0.000001000.00000 85 D39 0.06438 0.09574 0.000001000.00000 86 D40 -0.05011 -0.09511 0.000001000.00000 87 D41 -0.02451 0.09891 0.000001000.00000 88 D42 0.04223 0.11784 0.000001000.00000 RFO step: Lambda0=4.236872202D-03 Lambda=-1.33643741D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.05374859 RMS(Int)= 0.00170218 Iteration 2 RMS(Cart)= 0.00180533 RMS(Int)= 0.00062461 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00062460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062460 ClnCor: largest displacement from symmetrization is 1.43D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59951 0.00208 0.00000 -0.00071 -0.00054 2.59897 R2 7.94009 -0.00052 0.00000 0.18633 0.18650 8.12659 R3 2.02033 0.00087 0.00000 0.00071 0.00071 2.02104 R4 2.02677 0.00001 0.00000 -0.00028 -0.00028 2.02649 R5 2.58733 -0.00223 0.00000 -0.00257 -0.00222 2.58511 R6 2.02745 0.00284 0.00000 -0.00227 -0.00227 2.02518 R7 11.44093 -0.00133 0.00000 0.20767 0.20732 11.64825 R8 2.02627 -0.00012 0.00000 -0.00050 -0.00050 2.02576 R9 2.02694 -0.00019 0.00000 -0.00061 -0.00061 2.02633 R10 2.58733 -0.00223 0.00000 -0.00257 -0.00222 2.58511 R11 2.02694 -0.00019 0.00000 -0.00061 -0.00061 2.02633 R12 2.02627 -0.00012 0.00000 -0.00050 -0.00050 2.02576 R13 2.59951 0.00208 0.00000 -0.00071 -0.00054 2.59897 R14 2.02745 0.00284 0.00000 -0.00227 -0.00227 2.02518 R15 2.02677 0.00001 0.00000 -0.00028 -0.00028 2.02649 R16 2.02033 0.00087 0.00000 0.00071 0.00071 2.02104 A1 0.99875 0.00078 0.00000 0.01199 0.01173 1.01047 A2 2.10673 0.00125 0.00000 0.00120 0.00066 2.10739 A3 2.13551 -0.00094 0.00000 0.00028 -0.00156 2.13396 A4 1.18291 0.00094 0.00000 -0.03919 -0.03687 1.14604 A5 2.80689 -0.00176 0.00000 0.06235 0.06227 2.86916 A6 2.04029 -0.00030 0.00000 -0.00106 0.00123 2.04151 A7 2.20507 0.00189 0.00000 0.00153 0.00125 2.20632 A8 2.03775 -0.00151 0.00000 -0.00022 -0.00008 2.03767 A9 2.03927 -0.00037 0.00000 -0.00127 -0.00113 2.03814 A10 0.32274 0.00061 0.00000 -0.00085 -0.00060 0.32214 A11 2.08980 0.00208 0.00000 0.00487 0.00469 2.09449 A12 2.14680 -0.00238 0.00000 -0.00385 -0.00400 2.14280 A13 1.80475 0.00159 0.00000 -0.00227 -0.00226 1.80249 A14 2.43668 -0.00209 0.00000 -0.00119 -0.00121 2.43548 A15 2.04028 0.00041 0.00000 0.00248 0.00232 2.04260 A16 0.32274 0.00061 0.00000 -0.00085 -0.00060 0.32214 A17 2.43668 -0.00209 0.00000 -0.00119 -0.00121 2.43548 A18 1.80475 0.00159 0.00000 -0.00227 -0.00226 1.80249 A19 2.14680 -0.00238 0.00000 -0.00385 -0.00400 2.14280 A20 2.08980 0.00208 0.00000 0.00487 0.00469 2.09449 A21 2.04028 0.00041 0.00000 0.00248 0.00232 2.04260 A22 2.20507 0.00189 0.00000 0.00153 0.00125 2.20632 A23 2.03927 -0.00037 0.00000 -0.00127 -0.00113 2.03814 A24 2.03775 -0.00151 0.00000 -0.00022 -0.00008 2.03767 A25 0.99875 0.00078 0.00000 0.01199 0.01173 1.01047 A26 2.80689 -0.00176 0.00000 0.06235 0.06227 2.86916 A27 1.18291 0.00094 0.00000 -0.03919 -0.03687 1.14604 A28 2.13551 -0.00094 0.00000 0.00028 -0.00156 2.13396 A29 2.10673 0.00125 0.00000 0.00120 0.00066 2.10739 A30 2.04029 -0.00030 0.00000 -0.00106 0.00123 2.04151 D1 2.84447 -0.00074 0.00000 0.03978 0.03950 2.88397 D2 -0.34922 -0.00039 0.00000 0.04077 0.04047 -0.30874 D3 -3.00074 0.00077 0.00000 -0.04859 -0.04808 -3.04881 D4 0.08877 0.00111 0.00000 -0.04760 -0.04710 0.04166 D5 0.10070 0.00114 0.00000 -0.03585 -0.03604 0.06466 D6 -3.09299 0.00148 0.00000 -0.03486 -0.03506 -3.12805 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.48430 -0.00001 0.00000 -0.01004 -0.01019 1.47411 D9 -0.40488 -0.00089 0.00000 0.07432 0.07513 -0.32975 D10 0.40488 0.00089 0.00000 -0.07432 -0.07513 0.32975 D11 -1.25241 0.00088 0.00000 -0.08436 -0.08533 -1.33774 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.48430 0.00001 0.00000 0.01004 0.01019 -1.47411 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.25241 -0.00088 0.00000 0.08436 0.08533 1.33774 D16 -2.57278 0.00073 0.00000 -0.07311 -0.07317 -2.64595 D17 -3.09587 0.00015 0.00000 -0.01772 -0.01772 -3.11360 D18 0.16995 -0.00102 0.00000 -0.05227 -0.05227 0.11768 D19 0.62094 0.00041 0.00000 -0.07413 -0.07417 0.54677 D20 0.09785 -0.00016 0.00000 -0.01874 -0.01872 0.07913 D21 -2.91951 -0.00133 0.00000 -0.05329 -0.05327 -2.97278 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.61493 0.00188 0.00000 -0.02810 -0.02809 -2.64302 D24 0.46220 0.00009 0.00000 -0.04951 -0.04950 0.41270 D25 -0.46220 -0.00009 0.00000 0.04951 0.04950 -0.41270 D26 0.06446 0.00179 0.00000 0.02141 0.02142 0.08588 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.61493 -0.00188 0.00000 0.02810 0.02809 2.64302 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.06446 -0.00179 0.00000 -0.02141 -0.02142 -0.08588 D31 2.57278 -0.00073 0.00000 0.07311 0.07317 2.64595 D32 -0.62094 -0.00041 0.00000 0.07413 0.07417 -0.54677 D33 -0.16995 0.00102 0.00000 0.05227 0.05227 -0.11768 D34 2.91951 0.00133 0.00000 0.05329 0.05327 2.97278 D35 3.09587 -0.00015 0.00000 0.01772 0.01772 3.11360 D36 -0.09785 0.00016 0.00000 0.01874 0.01872 -0.07913 D37 -2.84447 0.00074 0.00000 -0.03978 -0.03950 -2.88397 D38 -0.10070 -0.00114 0.00000 0.03585 0.03604 -0.06466 D39 3.00074 -0.00077 0.00000 0.04859 0.04808 3.04881 D40 0.34922 0.00039 0.00000 -0.04077 -0.04047 0.30874 D41 3.09299 -0.00148 0.00000 0.03486 0.03506 3.12805 D42 -0.08877 -0.00111 0.00000 0.04760 0.04710 -0.04166 Item Value Threshold Converged? Maximum Force 0.002840 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.169382 0.001800 NO RMS Displacement 0.055052 0.001200 NO Predicted change in Energy= 1.340983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.570318 -0.129263 2.219490 2 6 0 -7.663948 0.856721 2.532264 3 6 0 -7.936552 2.040355 3.161601 4 6 0 -5.266710 -2.183027 -0.448069 5 6 0 -5.539313 -0.999393 0.181268 6 6 0 -4.632944 -0.013410 0.494042 7 1 0 -8.245029 -1.058136 1.800941 8 1 0 -6.636727 0.659184 2.299253 9 1 0 -6.566535 -0.801857 0.414279 10 1 0 -3.582035 -0.122730 0.310666 11 1 0 -4.958232 0.915464 0.912591 12 1 0 -9.621227 -0.019943 2.402866 13 1 0 -7.151368 2.749878 3.332543 14 1 0 -8.899549 2.270552 3.573242 15 1 0 -4.303713 -2.413224 -0.859710 16 1 0 -6.051894 -2.892551 -0.619011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375317 0.000000 3 C 2.448770 1.367979 0.000000 4 C 4.716741 4.885611 6.163986 0.000000 5 C 3.754792 3.672385 4.885611 1.367979 0.000000 6 C 4.300408 3.754792 4.716741 2.448770 1.375317 7 H 1.069487 2.130532 3.398117 3.897924 3.153996 8 H 2.089685 1.071680 2.083463 4.183646 2.905350 9 H 2.779626 2.905350 4.183646 2.083463 1.071680 10 H 5.341032 4.749404 5.636362 2.767424 2.148539 11 H 3.980779 3.153996 3.897924 3.398117 2.130532 12 H 1.072374 2.148539 2.767424 5.636362 4.749404 13 H 3.397317 2.118309 1.071988 6.494499 5.156189 14 H 2.774914 2.146920 1.072289 7.014473 5.786986 15 H 5.736016 5.786986 7.014473 1.072289 2.146920 16 H 4.694178 5.156189 6.494499 1.071988 2.118309 6 7 8 9 10 6 C 0.000000 7 H 3.980779 0.000000 8 H 2.779626 2.405024 0.000000 9 H 2.089685 2.192226 2.385938 0.000000 10 H 1.072374 4.983916 3.727870 3.062546 0.000000 11 H 1.069487 3.935390 2.192226 2.405024 1.825946 12 H 5.341032 1.825946 3.062546 3.727870 6.392159 13 H 4.694178 4.247691 2.388209 4.633910 5.488511 14 H 5.736016 3.827481 3.056127 4.986151 6.681927 15 H 2.774914 4.944624 4.986151 3.056127 2.671510 16 H 3.397317 3.745809 4.633910 2.388209 3.825756 11 12 13 14 15 11 H 0.000000 12 H 4.983916 0.000000 13 H 3.745809 3.825756 0.000000 14 H 4.944624 2.671510 1.828614 0.000000 15 H 3.827481 6.681927 7.234760 7.918998 0.000000 16 H 4.247691 5.488511 6.975717 7.234760 1.828614 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.968687 -0.057927 0.862724 2 6 0 -1.062317 0.928057 1.175498 3 6 0 -1.334921 2.111691 1.804835 4 6 0 1.334921 -2.111691 -1.804835 5 6 0 1.062317 -0.928057 -1.175498 6 6 0 1.968687 0.057927 -0.862724 7 1 0 -1.643399 -0.986800 0.444175 8 1 0 -0.035096 0.730521 0.942487 9 1 0 0.035096 -0.730521 -0.942487 10 1 0 3.019596 -0.051393 -1.046100 11 1 0 1.643399 0.986800 -0.444175 12 1 0 -3.019596 0.051393 1.046100 13 1 0 -0.549737 2.821214 1.975777 14 1 0 -2.297918 2.341888 2.216476 15 1 0 2.297918 -2.341888 -2.216476 16 1 0 0.549737 -2.821214 -1.975777 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4307044 1.1762661 0.9983224 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 194.2527078512 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) 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) = -231.461398472 A.U. after 11 cycles Convg = 0.4668D-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 0.000959830 -0.003775115 -0.001735959 2 6 -0.001793944 0.001772693 0.006185828 3 6 0.004655113 -0.001678982 0.001676673 4 6 -0.004655113 0.001678982 -0.001676673 5 6 0.001793944 -0.001772693 -0.006185828 6 6 -0.000959830 0.003775115 0.001735959 7 1 -0.000486587 -0.001536214 0.001676280 8 1 0.002306899 -0.000237483 -0.002403269 9 1 -0.002306899 0.000237483 0.002403269 10 1 0.000142235 -0.002207647 0.001379550 11 1 0.000486587 0.001536214 -0.001676280 12 1 -0.000142235 0.002207647 -0.001379550 13 1 -0.001193168 0.001075421 0.000174001 14 1 -0.001521674 -0.000118492 -0.003130016 15 1 0.001521674 0.000118492 0.003130016 16 1 0.001193168 -0.001075421 -0.000174001 ------------------------------------------------------------------- Cartesian Forces: Max 0.006185828 RMS 0.002311262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002777502 RMS 0.001009331 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00108 0.00349 0.00514 0.00547 0.00601 Eigenvalues --- 0.00778 0.01096 0.01249 0.01692 0.01769 Eigenvalues --- 0.01974 0.02135 0.02319 0.02430 0.04396 Eigenvalues --- 0.06026 0.06377 0.14718 0.14813 0.15175 Eigenvalues --- 0.15626 0.15836 0.15850 0.15982 0.16040 Eigenvalues --- 0.17307 0.19544 0.19642 0.34381 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34461 0.34595 0.34650 0.40367 0.45217 Eigenvalues --- 0.45811 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D16 D31 D23 1 0.48405 0.33359 -0.22313 0.22313 -0.21465 D28 D19 D32 D11 D15 1 0.21465 -0.21371 0.21371 -0.20518 0.20518 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05616 0.00013 -0.00377 -0.00108 2 R2 -0.71426 0.33359 0.00000 0.00349 3 R3 0.00474 -0.00048 -0.00021 0.00514 4 R4 0.00389 0.00011 0.00000 0.00547 5 R5 0.00117 0.00320 0.00147 0.00601 6 R6 0.00240 -0.00221 0.00000 0.00778 7 R7 0.35304 0.48405 0.00000 0.01096 8 R8 0.00062 -0.00060 0.00000 0.01249 9 R9 0.00108 0.00031 0.00000 0.01692 10 R10 0.00117 0.00320 -0.00036 0.01769 11 R11 0.00108 0.00031 -0.00261 0.01974 12 R12 0.00062 -0.00060 0.00000 0.02135 13 R13 0.05616 0.00013 0.00001 0.02319 14 R14 0.00240 -0.00221 0.00007 0.02430 15 R15 0.00389 0.00011 -0.00013 0.04396 16 R16 0.00474 -0.00048 0.00174 0.06026 17 A1 0.10366 0.02931 0.00000 0.06377 18 A2 0.06645 0.00007 -0.00554 0.14718 19 A3 -0.10516 -0.00445 0.00000 0.14813 20 A4 -0.05784 -0.07842 0.00148 0.15175 21 A5 -0.00858 0.15174 0.00000 0.15626 22 A6 0.04034 0.00441 -0.00027 0.15836 23 A7 -0.05572 -0.00367 0.00000 0.15850 24 A8 0.02072 0.00221 0.00000 0.15982 25 A9 0.03597 0.00107 0.00105 0.16040 26 A10 -0.12539 -0.02036 0.00000 0.17307 27 A11 -0.00848 0.00398 0.00179 0.19544 28 A12 0.02771 -0.00168 0.00000 0.19642 29 A13 0.10707 -0.00256 -0.00018 0.34381 30 A14 -0.10221 0.00455 0.00039 0.34434 31 A15 -0.01015 0.00056 0.00000 0.34437 32 A16 -0.12539 -0.02036 0.00000 0.34437 33 A17 -0.10221 0.00455 0.00026 0.34439 34 A18 0.10707 -0.00256 0.00000 0.34441 35 A19 0.02771 -0.00168 0.00000 0.34441 36 A20 -0.00848 0.00398 -0.00187 0.34461 37 A21 -0.01015 0.00056 0.00000 0.34595 38 A22 -0.05572 -0.00367 0.00347 0.34650 39 A23 0.03597 0.00107 -0.00096 0.40367 40 A24 0.02072 0.00221 0.00000 0.45217 41 A25 0.10366 0.02931 0.00304 0.45811 42 A26 -0.00858 0.15174 0.00000 0.47172 43 A27 -0.05784 -0.07842 0.000001000.00000 44 A28 -0.10516 -0.00445 0.000001000.00000 45 A29 0.06645 0.00007 0.000001000.00000 46 A30 0.04034 0.00441 0.000001000.00000 47 D1 0.01495 0.12953 0.000001000.00000 48 D2 0.03996 0.12008 0.000001000.00000 49 D3 -0.06797 -0.05548 0.000001000.00000 50 D4 -0.04296 -0.06493 0.000001000.00000 51 D5 0.00378 -0.05421 0.000001000.00000 52 D6 0.02879 -0.06365 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02307 -0.04407 0.000001000.00000 55 D9 0.08222 0.16112 0.000001000.00000 56 D10 -0.08222 -0.16112 0.000001000.00000 57 D11 -0.05915 -0.20518 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02307 0.04407 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05915 0.20518 0.000001000.00000 62 D16 0.14369 -0.22313 0.000001000.00000 63 D17 0.13901 -0.02509 0.000001000.00000 64 D18 0.01591 -0.06405 0.000001000.00000 65 D19 0.11907 -0.21371 0.000001000.00000 66 D20 0.11439 -0.01567 0.000001000.00000 67 D21 -0.00871 -0.05463 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.10025 -0.21465 0.000001000.00000 70 D24 0.01726 -0.17297 0.000001000.00000 71 D25 -0.01726 0.17297 0.000001000.00000 72 D26 0.08299 -0.04168 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.10025 0.21465 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.08299 0.04168 0.000001000.00000 77 D31 -0.14369 0.22313 0.000001000.00000 78 D32 -0.11907 0.21371 0.000001000.00000 79 D33 -0.01591 0.06405 0.000001000.00000 80 D34 0.00871 0.05463 0.000001000.00000 81 D35 -0.13901 0.02509 0.000001000.00000 82 D36 -0.11439 0.01567 0.000001000.00000 83 D37 -0.01495 -0.12953 0.000001000.00000 84 D38 -0.00378 0.05421 0.000001000.00000 85 D39 0.06797 0.05548 0.000001000.00000 86 D40 -0.03996 -0.12008 0.000001000.00000 87 D41 -0.02879 0.06365 0.000001000.00000 88 D42 0.04296 0.06493 0.000001000.00000 RFO step: Lambda0=3.265273680D-03 Lambda=-1.01405326D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.04844012 RMS(Int)= 0.00731118 Iteration 2 RMS(Cart)= 0.01064112 RMS(Int)= 0.00118637 Iteration 3 RMS(Cart)= 0.00003913 RMS(Int)= 0.00118543 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00118543 ClnCor: largest displacement from symmetrization is 1.83D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59897 0.00206 0.00000 0.00243 0.00318 2.60215 R2 8.12659 -0.00079 0.00000 0.10748 0.10805 8.23464 R3 2.02104 0.00053 0.00000 0.00026 0.00026 2.02130 R4 2.02649 0.00013 0.00000 0.00039 0.00039 2.02688 R5 2.58511 -0.00078 0.00000 0.00047 0.00162 2.58673 R6 2.02518 0.00278 0.00000 0.00414 0.00414 2.02932 R7 11.64825 -0.00093 0.00000 0.25305 0.25182 11.90007 R8 2.02576 -0.00013 0.00000 -0.00053 -0.00053 2.02523 R9 2.02633 0.00014 0.00000 0.00045 0.00045 2.02678 R10 2.58511 -0.00078 0.00000 0.00047 0.00162 2.58673 R11 2.02633 0.00014 0.00000 0.00045 0.00045 2.02678 R12 2.02576 -0.00013 0.00000 -0.00053 -0.00053 2.02523 R13 2.59897 0.00206 0.00000 0.00243 0.00318 2.60215 R14 2.02518 0.00278 0.00000 0.00414 0.00414 2.02932 R15 2.02649 0.00013 0.00000 0.00039 0.00039 2.02688 R16 2.02104 0.00053 0.00000 0.00026 0.00026 2.02130 A1 1.01047 0.00022 0.00000 0.02333 0.02296 1.03343 A2 2.10739 0.00089 0.00000 0.00266 0.00342 2.11081 A3 2.13396 -0.00032 0.00000 -0.00214 -0.00675 2.12721 A4 1.14604 0.00098 0.00000 -0.03896 -0.03606 1.10998 A5 2.86916 -0.00145 0.00000 0.06317 0.06199 2.93115 A6 2.04151 -0.00057 0.00000 -0.00068 0.00313 2.04464 A7 2.20632 0.00098 0.00000 0.00072 -0.00073 2.20559 A8 2.03767 -0.00101 0.00000 -0.00326 -0.00257 2.03510 A9 2.03814 0.00004 0.00000 0.00284 0.00359 2.04173 A10 0.32214 0.00022 0.00000 -0.01497 -0.01470 0.30745 A11 2.09449 0.00167 0.00000 0.00583 0.00514 2.09964 A12 2.14280 -0.00185 0.00000 -0.00430 -0.00418 2.13863 A13 1.80249 0.00151 0.00000 0.00846 0.00889 1.81138 A14 2.43548 -0.00184 0.00000 -0.01053 -0.01085 2.42463 A15 2.04260 0.00025 0.00000 0.00152 0.00135 2.04396 A16 0.32214 0.00022 0.00000 -0.01497 -0.01470 0.30745 A17 2.43548 -0.00184 0.00000 -0.01053 -0.01085 2.42463 A18 1.80249 0.00151 0.00000 0.00846 0.00889 1.81138 A19 2.14280 -0.00185 0.00000 -0.00430 -0.00418 2.13863 A20 2.09449 0.00167 0.00000 0.00583 0.00514 2.09964 A21 2.04260 0.00025 0.00000 0.00152 0.00135 2.04396 A22 2.20632 0.00098 0.00000 0.00072 -0.00073 2.20559 A23 2.03814 0.00004 0.00000 0.00284 0.00359 2.04173 A24 2.03767 -0.00101 0.00000 -0.00326 -0.00257 2.03510 A25 1.01047 0.00022 0.00000 0.02333 0.02296 1.03343 A26 2.86916 -0.00145 0.00000 0.06317 0.06199 2.93115 A27 1.14604 0.00098 0.00000 -0.03896 -0.03606 1.10998 A28 2.13396 -0.00032 0.00000 -0.00214 -0.00675 2.12721 A29 2.10739 0.00089 0.00000 0.00266 0.00342 2.11081 A30 2.04151 -0.00057 0.00000 -0.00068 0.00313 2.04464 D1 2.88397 -0.00052 0.00000 0.05887 0.05724 2.94121 D2 -0.30874 -0.00012 0.00000 0.06620 0.06482 -0.24393 D3 -3.04881 0.00072 0.00000 -0.01187 -0.01189 -3.06070 D4 0.04166 0.00112 0.00000 -0.00454 -0.00431 0.03735 D5 0.06466 0.00114 0.00000 -0.01892 -0.01950 0.04516 D6 -3.12805 0.00154 0.00000 -0.01159 -0.01193 -3.13998 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.47411 0.00001 0.00000 -0.05660 -0.05750 1.41661 D9 -0.32975 -0.00083 0.00000 0.06075 0.06071 -0.26904 D10 0.32975 0.00083 0.00000 -0.06075 -0.06071 0.26904 D11 -1.33774 0.00084 0.00000 -0.11735 -0.11821 -1.45595 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.47411 -0.00001 0.00000 0.05660 0.05750 -1.41661 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.33774 -0.00084 0.00000 0.11735 0.11821 1.45595 D16 -2.64595 0.00078 0.00000 -0.09323 -0.09393 -2.73989 D17 -3.11360 0.00027 0.00000 -0.00647 -0.00668 -3.12028 D18 0.11768 -0.00063 0.00000 -0.04801 -0.04777 0.06991 D19 0.54677 0.00041 0.00000 -0.10040 -0.10137 0.44540 D20 0.07913 -0.00010 0.00000 -0.01364 -0.01412 0.06501 D21 -2.97278 -0.00100 0.00000 -0.05518 -0.05521 -3.02799 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.64302 0.00141 0.00000 -0.06723 -0.06741 -2.71043 D24 0.41270 0.00017 0.00000 -0.07582 -0.07633 0.33638 D25 -0.41270 -0.00017 0.00000 0.07582 0.07633 -0.33638 D26 0.08588 0.00123 0.00000 0.00859 0.00891 0.09479 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.64302 -0.00141 0.00000 0.06723 0.06741 2.71043 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.08588 -0.00123 0.00000 -0.00859 -0.00891 -0.09479 D31 2.64595 -0.00078 0.00000 0.09323 0.09393 2.73989 D32 -0.54677 -0.00041 0.00000 0.10040 0.10137 -0.44540 D33 -0.11768 0.00063 0.00000 0.04801 0.04777 -0.06991 D34 2.97278 0.00100 0.00000 0.05518 0.05521 3.02799 D35 3.11360 -0.00027 0.00000 0.00647 0.00668 3.12028 D36 -0.07913 0.00010 0.00000 0.01364 0.01412 -0.06501 D37 -2.88397 0.00052 0.00000 -0.05887 -0.05724 -2.94121 D38 -0.06466 -0.00114 0.00000 0.01892 0.01950 -0.04516 D39 3.04881 -0.00072 0.00000 0.01187 0.01189 3.06070 D40 0.30874 0.00012 0.00000 -0.06620 -0.06482 0.24393 D41 3.12805 -0.00154 0.00000 0.01159 0.01193 3.13998 D42 -0.04166 -0.00112 0.00000 0.00454 0.00431 -0.03735 Item Value Threshold Converged? Maximum Force 0.002778 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.145699 0.001800 NO RMS Displacement 0.057535 0.001200 NO Predicted change in Energy= 1.196581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.595713 -0.090013 2.234503 2 6 0 -7.698380 0.907336 2.544692 3 6 0 -7.975743 2.070334 3.211189 4 6 0 -5.227519 -2.213006 -0.497657 5 6 0 -5.504882 -1.050008 0.168840 6 6 0 -4.607548 -0.052659 0.479029 7 1 0 -8.270266 -0.998849 1.773853 8 1 0 -6.674844 0.736285 2.268438 9 1 0 -6.528418 -0.878958 0.445094 10 1 0 -3.564522 -0.135623 0.243151 11 1 0 -4.932996 0.856177 0.939679 12 1 0 -9.638740 -0.007050 2.470381 13 1 0 -7.202505 2.791904 3.384377 14 1 0 -8.944590 2.284977 3.618100 15 1 0 -4.258672 -2.427649 -0.904568 16 1 0 -6.000757 -2.934577 -0.670845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377000 0.000000 3 C 2.450587 1.368837 0.000000 4 C 4.828720 5.009748 6.297244 0.000000 5 C 3.839504 3.779854 5.009748 1.368837 0.000000 6 C 4.357585 3.839504 4.828720 2.450587 1.377000 7 H 1.069625 2.134195 3.401847 3.986508 3.197816 8 H 2.091329 1.073871 2.088254 4.294689 2.994656 9 H 2.845721 2.994656 4.294689 2.088254 1.073871 10 H 5.411142 4.844960 5.756246 2.762224 2.146305 11 H 3.998418 3.197816 3.986508 3.401847 2.134195 12 H 1.072579 2.146305 2.762224 5.756246 4.844960 13 H 3.401277 2.121924 1.071707 6.634749 5.289791 14 H 2.770674 2.145493 1.072526 7.140583 5.903483 15 H 5.841938 5.903483 7.140583 1.072526 2.145493 16 H 4.823524 5.289791 6.634749 1.071707 2.121924 6 7 8 9 10 6 C 0.000000 7 H 3.998418 0.000000 8 H 2.845721 2.408459 0.000000 9 H 2.091329 2.194085 2.440294 0.000000 10 H 1.072579 5.023170 3.812626 3.062353 0.000000 11 H 1.069625 3.908240 2.194085 2.408459 1.827988 12 H 5.411142 1.827988 3.062353 3.812626 6.470952 13 H 4.823524 4.254846 2.397773 4.750685 5.627845 14 H 5.841938 3.826157 3.061336 5.090809 6.796670 15 H 2.770674 5.030735 5.090809 3.061336 2.655653 16 H 3.401277 3.856716 4.750685 2.397773 3.821620 11 12 13 14 15 11 H 0.000000 12 H 5.023170 0.000000 13 H 3.856716 3.821620 0.000000 14 H 5.030735 2.655653 1.829334 0.000000 15 H 3.826157 6.796670 7.369189 8.038731 0.000000 16 H 4.254846 5.627845 7.119102 7.369189 1.829334 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.994082 -0.018677 0.877737 2 6 0 -1.096749 0.978672 1.187926 3 6 0 -1.374112 2.141670 1.854423 4 6 0 1.374112 -2.141670 -1.854423 5 6 0 1.096749 -0.978672 -1.187926 6 6 0 1.994082 0.018677 -0.877737 7 1 0 -1.668635 -0.927513 0.417087 8 1 0 -0.073213 0.807621 0.911672 9 1 0 0.073213 -0.807621 -0.911672 10 1 0 3.037109 -0.064286 -1.113615 11 1 0 1.668635 0.927513 -0.417087 12 1 0 -3.037109 0.064286 1.113615 13 1 0 -0.600874 2.863241 2.027611 14 1 0 -2.342959 2.356313 2.261334 15 1 0 2.342959 -2.356313 -2.261334 16 1 0 0.600874 -2.863241 -2.027611 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5356823 1.1210602 0.9592569 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 192.8010643668 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) 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) = -231.460267287 A.U. after 11 cycles Convg = 0.4869D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001244799 -0.001935414 -0.000254108 2 6 -0.000190345 0.000480380 0.004588128 3 6 0.003495488 -0.001809185 -0.000810763 4 6 -0.003495488 0.001809185 0.000810763 5 6 0.000190345 -0.000480380 -0.004588128 6 6 -0.001244799 0.001935414 0.000254108 7 1 -0.000566933 -0.000934833 0.001082166 8 1 0.000384980 0.000506751 -0.000939588 9 1 -0.000384980 -0.000506751 0.000939588 10 1 0.000226019 -0.001540887 0.001403776 11 1 0.000566933 0.000934833 -0.001082166 12 1 -0.000226019 0.001540887 -0.001403776 13 1 -0.000864609 0.000679291 0.000399794 14 1 -0.000924968 -0.000508097 -0.001917088 15 1 0.000924968 0.000508097 0.001917088 16 1 0.000864609 -0.000679291 -0.000399794 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588128 RMS 0.001541574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001726025 RMS 0.000708170 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00142 0.00334 0.00481 0.00518 0.00576 Eigenvalues --- 0.00737 0.01008 0.01195 0.01644 0.01724 Eigenvalues --- 0.01984 0.02135 0.02298 0.02479 0.04469 Eigenvalues --- 0.05743 0.06393 0.14751 0.15302 0.15351 Eigenvalues --- 0.15758 0.15889 0.15910 0.15987 0.16048 Eigenvalues --- 0.18026 0.19903 0.20086 0.34381 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34462 0.34595 0.34653 0.40339 0.45217 Eigenvalues --- 0.45951 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D15 D11 D16 1 0.45081 0.32929 0.23800 -0.23800 -0.22838 D31 D23 D28 D19 D32 1 0.22838 -0.22349 0.22349 -0.22066 0.22066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02415 -0.00034 -0.00291 -0.00142 2 R2 -0.63202 0.32929 0.00000 0.00334 3 R3 0.00476 -0.00112 0.00000 0.00481 4 R4 0.00391 -0.00015 -0.00050 0.00518 5 R5 0.03888 -0.00167 0.00090 0.00576 6 R6 0.00226 -0.00766 0.00000 0.00737 7 R7 0.24096 0.45081 0.00000 0.01008 8 R8 0.00092 -0.00077 0.00000 0.01195 9 R9 0.00128 -0.00019 0.00000 0.01644 10 R10 0.03888 -0.00167 -0.00016 0.01724 11 R11 0.00128 -0.00019 -0.00141 0.01984 12 R12 0.00092 -0.00077 0.00000 0.02135 13 R13 0.02415 -0.00034 -0.00028 0.02298 14 R14 0.00226 -0.00766 0.00061 0.02479 15 R15 0.00391 -0.00015 -0.00076 0.04469 16 R16 0.00476 -0.00112 0.00136 0.05743 17 A1 0.08343 0.02720 0.00000 0.06393 18 A2 0.05566 0.00510 -0.00442 0.14751 19 A3 -0.09470 -0.01454 0.00000 0.15302 20 A4 -0.05845 -0.06265 0.00109 0.15351 21 A5 0.05644 0.13033 0.00000 0.15758 22 A6 0.04077 0.01012 -0.00020 0.15889 23 A7 0.03407 -0.00848 0.00000 0.15910 24 A8 -0.02017 0.01059 0.00000 0.15987 25 A9 -0.01413 -0.00240 -0.00040 0.16048 26 A10 -0.08593 -0.01757 0.00000 0.18026 27 A11 -0.00001 0.00902 0.00000 0.19903 28 A12 0.02180 -0.00932 0.00035 0.20086 29 A13 0.05981 0.00481 -0.00007 0.34381 30 A14 -0.04999 -0.00394 0.00012 0.34434 31 A15 -0.01535 0.00187 0.00000 0.34437 32 A16 -0.08593 -0.01757 0.00000 0.34437 33 A17 -0.04999 -0.00394 0.00013 0.34439 34 A18 0.05981 0.00481 0.00000 0.34441 35 A19 0.02180 -0.00932 0.00000 0.34441 36 A20 -0.00001 0.00902 -0.00042 0.34462 37 A21 -0.01535 0.00187 0.00000 0.34595 38 A22 0.03407 -0.00848 0.00068 0.34653 39 A23 -0.01413 -0.00240 -0.00260 0.40339 40 A24 -0.02017 0.01059 0.00000 0.45217 41 A25 0.08343 0.02720 0.00114 0.45951 42 A26 0.05644 0.13033 0.00000 0.47172 43 A27 -0.05845 -0.06265 0.000001000.00000 44 A28 -0.09470 -0.01454 0.000001000.00000 45 A29 0.05566 0.00510 0.000001000.00000 46 A30 0.04077 0.01012 0.000001000.00000 47 D1 0.13648 0.12415 0.000001000.00000 48 D2 0.12944 0.11617 0.000001000.00000 49 D3 -0.00220 -0.05691 0.000001000.00000 50 D4 -0.00924 -0.06489 0.000001000.00000 51 D5 0.05781 -0.03386 0.000001000.00000 52 D6 0.05076 -0.04184 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.05889 -0.07295 0.000001000.00000 55 D9 0.13354 0.16505 0.000001000.00000 56 D10 -0.13354 -0.16505 0.000001000.00000 57 D11 -0.07465 -0.23800 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.05889 0.07295 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.07465 0.23800 0.000001000.00000 62 D16 -0.19057 -0.22838 0.000001000.00000 63 D17 0.02265 -0.02088 0.000001000.00000 64 D18 -0.13900 -0.06051 0.000001000.00000 65 D19 -0.18338 -0.22066 0.000001000.00000 66 D20 0.02985 -0.01315 0.000001000.00000 67 D21 -0.13181 -0.05279 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.10164 -0.22349 0.000001000.00000 70 D24 -0.18133 -0.18288 0.000001000.00000 71 D25 0.18133 0.18288 0.000001000.00000 72 D26 0.07968 -0.04061 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.10164 0.22349 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.07968 0.04061 0.000001000.00000 77 D31 0.19057 0.22838 0.000001000.00000 78 D32 0.18338 0.22066 0.000001000.00000 79 D33 0.13900 0.06051 0.000001000.00000 80 D34 0.13181 0.05279 0.000001000.00000 81 D35 -0.02265 0.02088 0.000001000.00000 82 D36 -0.02985 0.01315 0.000001000.00000 83 D37 -0.13648 -0.12415 0.000001000.00000 84 D38 -0.05781 0.03386 0.000001000.00000 85 D39 0.00220 0.05691 0.000001000.00000 86 D40 -0.12944 -0.11617 0.000001000.00000 87 D41 -0.05076 0.04184 0.000001000.00000 88 D42 0.00924 0.06489 0.000001000.00000 RFO step: Lambda0=2.282063158D-03 Lambda=-4.95906924D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.05119051 RMS(Int)= 0.00832307 Iteration 2 RMS(Cart)= 0.01159234 RMS(Int)= 0.00136322 Iteration 3 RMS(Cart)= 0.00009064 RMS(Int)= 0.00135945 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00135945 ClnCor: largest displacement from symmetrization is 2.02D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60215 0.00065 0.00000 0.00062 0.00138 2.60353 R2 8.23464 -0.00041 0.00000 0.12045 0.12118 8.35583 R3 2.02130 0.00016 0.00000 -0.00055 -0.00055 2.02075 R4 2.02688 0.00003 0.00000 0.00010 0.00010 2.02698 R5 2.58673 -0.00173 0.00000 -0.00392 -0.00259 2.58414 R6 2.02932 0.00053 0.00000 -0.00223 -0.00223 2.02709 R7 11.90007 -0.00130 0.00000 0.24926 0.24787 12.14794 R8 2.02523 -0.00010 0.00000 -0.00057 -0.00057 2.02466 R9 2.02678 0.00001 0.00000 -0.00011 -0.00011 2.02667 R10 2.58673 -0.00173 0.00000 -0.00392 -0.00259 2.58414 R11 2.02678 0.00001 0.00000 -0.00011 -0.00011 2.02667 R12 2.02523 -0.00010 0.00000 -0.00057 -0.00057 2.02466 R13 2.60215 0.00065 0.00000 0.00062 0.00138 2.60353 R14 2.02932 0.00053 0.00000 -0.00223 -0.00223 2.02709 R15 2.02688 0.00003 0.00000 0.00010 0.00010 2.02698 R16 2.02130 0.00016 0.00000 -0.00055 -0.00055 2.02075 A1 1.03343 0.00036 0.00000 0.02268 0.02233 1.05577 A2 2.11081 0.00085 0.00000 0.00595 0.00667 2.11748 A3 2.12721 -0.00031 0.00000 -0.00652 -0.01163 2.11558 A4 1.10998 0.00065 0.00000 -0.03468 -0.03106 1.07892 A5 2.93115 -0.00120 0.00000 0.05579 0.05427 2.98542 A6 2.04464 -0.00052 0.00000 0.00091 0.00524 2.04988 A7 2.20559 0.00024 0.00000 -0.00297 -0.00440 2.20120 A8 2.03510 0.00008 0.00000 0.00428 0.00497 2.04006 A9 2.04173 -0.00031 0.00000 -0.00116 -0.00042 2.04131 A10 0.30745 0.00000 0.00000 -0.01494 -0.01433 0.29312 A11 2.09964 0.00125 0.00000 0.00920 0.00849 2.10812 A12 2.13863 -0.00144 0.00000 -0.00992 -0.00967 2.12895 A13 1.81138 0.00129 0.00000 0.01263 0.01315 1.82453 A14 2.42463 -0.00155 0.00000 -0.01468 -0.01513 2.40950 A15 2.04396 0.00021 0.00000 0.00221 0.00210 2.04605 A16 0.30745 0.00000 0.00000 -0.01494 -0.01433 0.29312 A17 2.42463 -0.00155 0.00000 -0.01468 -0.01513 2.40950 A18 1.81138 0.00129 0.00000 0.01263 0.01315 1.82453 A19 2.13863 -0.00144 0.00000 -0.00992 -0.00967 2.12895 A20 2.09964 0.00125 0.00000 0.00920 0.00849 2.10812 A21 2.04396 0.00021 0.00000 0.00221 0.00210 2.04605 A22 2.20559 0.00024 0.00000 -0.00297 -0.00440 2.20120 A23 2.04173 -0.00031 0.00000 -0.00116 -0.00042 2.04131 A24 2.03510 0.00008 0.00000 0.00428 0.00497 2.04006 A25 1.03343 0.00036 0.00000 0.02268 0.02233 1.05577 A26 2.93115 -0.00120 0.00000 0.05579 0.05427 2.98542 A27 1.10998 0.00065 0.00000 -0.03468 -0.03106 1.07892 A28 2.12721 -0.00031 0.00000 -0.00652 -0.01163 2.11558 A29 2.11081 0.00085 0.00000 0.00595 0.00667 2.11748 A30 2.04464 -0.00052 0.00000 0.00091 0.00524 2.04988 D1 2.94121 -0.00030 0.00000 0.06438 0.06227 3.00348 D2 -0.24393 -0.00010 0.00000 0.06861 0.06684 -0.17709 D3 -3.06070 0.00048 0.00000 -0.01688 -0.01716 -3.07786 D4 0.03735 0.00068 0.00000 -0.01265 -0.01259 0.02476 D5 0.04516 0.00105 0.00000 -0.00525 -0.00552 0.03964 D6 -3.13998 0.00125 0.00000 -0.00101 -0.00095 -3.14092 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.41661 -0.00007 0.00000 -0.08108 -0.08194 1.33467 D9 -0.26904 -0.00052 0.00000 0.07378 0.07350 -0.19554 D10 0.26904 0.00052 0.00000 -0.07378 -0.07350 0.19554 D11 -1.45595 0.00045 0.00000 -0.15485 -0.15544 -1.61139 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.41661 0.00007 0.00000 0.08108 0.08194 -1.33467 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.45595 -0.00045 0.00000 0.15485 0.15544 1.61139 D16 -2.73989 0.00075 0.00000 -0.11160 -0.11245 -2.85234 D17 -3.12028 0.00019 0.00000 -0.00532 -0.00561 -3.12588 D18 0.06991 -0.00025 0.00000 -0.04279 -0.04229 0.02762 D19 0.44540 0.00053 0.00000 -0.11597 -0.11715 0.32825 D20 0.06501 -0.00003 0.00000 -0.00969 -0.01030 0.05471 D21 -3.02799 -0.00047 0.00000 -0.04716 -0.04699 -3.07498 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.71043 0.00094 0.00000 -0.09671 -0.09673 -2.80716 D24 0.33638 0.00035 0.00000 -0.09373 -0.09427 0.24211 D25 -0.33638 -0.00035 0.00000 0.09373 0.09427 -0.24211 D26 0.09479 0.00059 0.00000 -0.00298 -0.00246 0.09233 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.71043 -0.00094 0.00000 0.09671 0.09673 2.80716 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.09479 -0.00059 0.00000 0.00298 0.00246 -0.09233 D31 2.73989 -0.00075 0.00000 0.11160 0.11245 2.85234 D32 -0.44540 -0.00053 0.00000 0.11597 0.11715 -0.32825 D33 -0.06991 0.00025 0.00000 0.04279 0.04229 -0.02762 D34 3.02799 0.00047 0.00000 0.04716 0.04699 3.07498 D35 3.12028 -0.00019 0.00000 0.00532 0.00561 3.12588 D36 -0.06501 0.00003 0.00000 0.00969 0.01030 -0.05471 D37 -2.94121 0.00030 0.00000 -0.06438 -0.06227 -3.00348 D38 -0.04516 -0.00105 0.00000 0.00525 0.00552 -0.03964 D39 3.06070 -0.00048 0.00000 0.01688 0.01716 3.07786 D40 0.24393 0.00010 0.00000 -0.06861 -0.06684 0.17709 D41 3.13998 -0.00125 0.00000 0.00101 0.00095 3.14092 D42 -0.03735 -0.00068 0.00000 0.01265 0.01259 -0.02476 Item Value Threshold Converged? Maximum Force 0.001726 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.167790 0.001800 NO RMS Displacement 0.061525 0.001200 NO Predicted change in Energy= 1.087770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.622076 -0.048519 2.254075 2 6 0 -7.734121 0.960764 2.555772 3 6 0 -8.015973 2.098573 3.259986 4 6 0 -5.187289 -2.241245 -0.546454 5 6 0 -5.469141 -1.103437 0.157760 6 6 0 -4.581185 -0.094154 0.459457 7 1 0 -8.304956 -0.934585 1.746340 8 1 0 -6.718914 0.825076 2.237012 9 1 0 -6.484348 -0.967748 0.476520 10 1 0 -3.549153 -0.158062 0.174219 11 1 0 -4.898306 0.791912 0.967192 12 1 0 -9.654109 0.015390 2.539313 13 1 0 -7.259796 2.837435 3.433728 14 1 0 -8.989294 2.286917 3.669088 15 1 0 -4.213968 -2.429590 -0.955556 16 1 0 -5.943466 -2.980108 -0.720196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377729 0.000000 3 C 2.447288 1.367467 0.000000 4 C 4.944571 5.134494 6.428410 0.000000 5 C 3.930444 3.891211 5.134494 1.367467 0.000000 6 C 4.421712 3.930444 4.944571 2.447288 1.377729 7 H 1.069333 2.138546 3.402158 4.084620 3.254834 8 H 2.094155 1.072690 2.085817 4.415414 3.099094 9 H 2.928237 3.099094 4.415414 2.085817 1.072690 10 H 5.483827 4.943432 5.879357 2.746363 2.140177 11 H 4.028506 3.254834 4.084620 3.402158 2.138546 12 H 1.072631 2.140177 2.746363 5.879357 4.943432 13 H 3.402370 2.125485 1.071405 6.777177 5.428525 14 H 2.755244 2.138601 1.072470 7.261562 6.017923 15 H 5.950013 6.017923 7.261562 1.072470 2.138601 16 H 4.961397 5.428525 6.777177 1.071405 2.125485 6 7 8 9 10 6 C 0.000000 7 H 4.028506 0.000000 8 H 2.928237 2.419234 0.000000 9 H 2.094155 2.219946 2.523603 0.000000 10 H 1.072631 5.068749 3.907565 3.059795 0.000000 11 H 1.069333 3.897836 2.219946 2.419234 1.830702 12 H 5.483827 1.830702 3.059795 3.907565 6.549370 13 H 4.961397 4.262367 2.402972 4.881170 5.776355 14 H 5.950013 3.813574 3.056541 5.201932 6.912826 15 H 2.755244 5.125570 5.201932 3.056541 2.622634 16 H 3.402370 3.980528 4.881170 2.402972 3.807447 11 12 13 14 15 11 H 0.000000 12 H 5.068749 0.000000 13 H 3.980528 3.807447 0.000000 14 H 5.125570 2.622634 1.830199 0.000000 15 H 3.813574 6.912826 7.502295 8.150859 0.000000 16 H 4.262367 5.776355 7.268536 7.502295 1.830199 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.020445 0.022817 0.897309 2 6 0 -1.132490 1.032101 1.199006 3 6 0 -1.414342 2.169909 1.903220 4 6 0 1.414342 -2.169909 -1.903220 5 6 0 1.132490 -1.032101 -1.199006 6 6 0 2.020445 -0.022817 -0.897309 7 1 0 -1.703325 -0.863248 0.389574 8 1 0 -0.117283 0.896412 0.880246 9 1 0 0.117283 -0.896412 -0.880246 10 1 0 3.052478 -0.086726 -1.182547 11 1 0 1.703325 0.863248 -0.389574 12 1 0 -3.052478 0.086726 1.182547 13 1 0 -0.658165 2.908771 2.076962 14 1 0 -2.387663 2.358253 2.312322 15 1 0 2.387663 -2.358253 -2.312322 16 1 0 0.658165 -2.908771 -2.076962 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6550389 1.0682613 0.9216408 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 191.4874088730 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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) = -231.459192916 A.U. after 11 cycles Convg = 0.4788D-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 0.000997778 -0.000038068 -0.000019521 2 6 0.000645945 -0.000919718 0.003580047 3 6 0.001377416 -0.000244237 -0.001878708 4 6 -0.001377416 0.000244237 0.001878708 5 6 -0.000645945 0.000919718 -0.003580047 6 6 -0.000997778 0.000038068 0.000019521 7 1 -0.000435935 -0.000652722 0.000599295 8 1 0.000946623 0.000084555 -0.000959757 9 1 -0.000946623 -0.000084555 0.000959757 10 1 0.000392653 -0.000266739 0.001141523 11 1 0.000435935 0.000652722 -0.000599295 12 1 -0.000392653 0.000266739 -0.001141523 13 1 -0.000459676 0.000206948 0.000555610 14 1 -0.000558361 -0.000251255 -0.000582925 15 1 0.000558361 0.000251255 0.000582925 16 1 0.000459676 -0.000206948 -0.000555610 ------------------------------------------------------------------- Cartesian Forces: Max 0.003580047 RMS 0.001044216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001248917 RMS 0.000448973 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00098 0.00307 0.00421 0.00512 0.00566 Eigenvalues --- 0.00717 0.00952 0.01163 0.01604 0.01680 Eigenvalues --- 0.01992 0.02135 0.02287 0.02575 0.04551 Eigenvalues --- 0.05595 0.06590 0.14806 0.15532 0.15665 Eigenvalues --- 0.15876 0.15937 0.15957 0.15990 0.16052 Eigenvalues --- 0.18948 0.20248 0.20759 0.34381 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34462 0.34595 0.34653 0.40366 0.45217 Eigenvalues --- 0.46079 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D11 D15 R2 D28 1 0.41171 -0.27885 0.27885 0.25581 0.24728 D23 D31 D16 D32 D19 1 -0.24728 0.23545 -0.23545 0.23464 -0.23464 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02672 0.00242 -0.00209 -0.00098 2 R2 -0.46772 0.25581 0.00000 0.00307 3 R3 0.00250 -0.00082 0.00000 0.00421 4 R4 0.00198 0.00031 -0.00114 0.00512 5 R5 0.03513 0.00260 0.00021 0.00566 6 R6 0.00089 -0.00135 0.00000 0.00717 7 R7 0.30571 0.41171 0.00000 0.00952 8 R8 -0.00038 -0.00080 0.00000 0.01163 9 R9 -0.00007 0.00080 0.00000 0.01604 10 R10 0.03513 0.00260 -0.00015 0.01680 11 R11 -0.00007 0.00080 -0.00061 0.01992 12 R12 -0.00038 -0.00080 0.00000 0.02135 13 R13 0.02672 0.00242 0.00001 0.02287 14 R14 0.00089 -0.00135 0.00078 0.02575 15 R15 0.00198 0.00031 0.00102 0.04551 16 R16 0.00250 -0.00082 0.00044 0.05595 17 A1 0.07652 0.02843 0.00000 0.06590 18 A2 0.04935 0.00874 -0.00224 0.14806 19 A3 -0.09397 -0.02362 0.00084 0.15532 20 A4 -0.04890 -0.04581 0.00000 0.15665 21 A5 0.06661 0.10857 0.00000 0.15876 22 A6 0.04555 0.01536 -0.00027 0.15937 23 A7 0.00562 -0.01186 0.00000 0.15957 24 A8 -0.00547 0.00959 0.00000 0.15990 25 A9 -0.00045 0.00224 0.00015 0.16052 26 A10 -0.08268 -0.02025 0.00000 0.18948 27 A11 -0.00890 0.00972 0.00000 0.20248 28 A12 0.01344 -0.00980 -0.00064 0.20759 29 A13 0.05345 0.01404 -0.00018 0.34381 30 A14 -0.04454 -0.01095 0.00006 0.34434 31 A15 -0.00409 0.00040 0.00000 0.34437 32 A16 -0.08268 -0.02025 0.00000 0.34437 33 A17 -0.04454 -0.01095 0.00013 0.34439 34 A18 0.05345 0.01404 0.00000 0.34441 35 A19 0.01344 -0.00980 0.00000 0.34441 36 A20 -0.00890 0.00972 -0.00053 0.34462 37 A21 -0.00409 0.00040 0.00000 0.34595 38 A22 0.00562 -0.01186 0.00163 0.34653 39 A23 -0.00045 0.00224 -0.00008 0.40366 40 A24 -0.00547 0.00959 0.00000 0.45217 41 A25 0.07652 0.02843 0.00075 0.46079 42 A26 0.06661 0.10857 0.00000 0.47172 43 A27 -0.04890 -0.04581 0.000001000.00000 44 A28 -0.09397 -0.02362 0.000001000.00000 45 A29 0.04935 0.00874 0.000001000.00000 46 A30 0.04555 0.01536 0.000001000.00000 47 D1 0.13586 0.12108 0.000001000.00000 48 D2 0.12657 0.12013 0.000001000.00000 49 D3 0.00455 -0.03553 0.000001000.00000 50 D4 -0.00474 -0.03648 0.000001000.00000 51 D5 0.05215 -0.01103 0.000001000.00000 52 D6 0.04286 -0.01198 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.05819 -0.13107 0.000001000.00000 55 D9 0.12785 0.14778 0.000001000.00000 56 D10 -0.12785 -0.14778 0.000001000.00000 57 D11 -0.06966 -0.27885 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.05819 0.13107 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.06966 0.27885 0.000001000.00000 62 D16 -0.22060 -0.23545 0.000001000.00000 63 D17 0.03837 -0.01447 0.000001000.00000 64 D18 -0.00760 -0.04652 0.000001000.00000 65 D19 -0.21121 -0.23464 0.000001000.00000 66 D20 0.04776 -0.01367 0.000001000.00000 67 D21 0.00180 -0.04572 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.29655 -0.24728 0.000001000.00000 70 D24 -0.22320 -0.19503 0.000001000.00000 71 D25 0.22320 0.19503 0.000001000.00000 72 D26 -0.07335 -0.05225 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.29655 0.24728 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07335 0.05225 0.000001000.00000 77 D31 0.22060 0.23545 0.000001000.00000 78 D32 0.21121 0.23464 0.000001000.00000 79 D33 0.00760 0.04652 0.000001000.00000 80 D34 -0.00180 0.04572 0.000001000.00000 81 D35 -0.03837 0.01447 0.000001000.00000 82 D36 -0.04776 0.01367 0.000001000.00000 83 D37 -0.13586 -0.12108 0.000001000.00000 84 D38 -0.05215 0.01103 0.000001000.00000 85 D39 -0.00455 0.03553 0.000001000.00000 86 D40 -0.12657 -0.12013 0.000001000.00000 87 D41 -0.04286 0.01198 0.000001000.00000 88 D42 0.00474 0.03648 0.000001000.00000 RFO step: Lambda0=1.662498818D-03 Lambda=-3.65572656D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.05044989 RMS(Int)= 0.01294004 Iteration 2 RMS(Cart)= 0.01798766 RMS(Int)= 0.00221475 Iteration 3 RMS(Cart)= 0.00015172 RMS(Int)= 0.00220184 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00220184 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00220184 ClnCor: largest displacement from symmetrization is 7.22D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60353 0.00051 0.00000 0.00274 0.00390 2.60744 R2 8.35583 -0.00072 0.00000 0.06183 0.06331 8.41913 R3 2.02075 0.00013 0.00000 -0.00044 -0.00044 2.02031 R4 2.02698 0.00009 0.00000 0.00060 0.00060 2.02757 R5 2.58414 -0.00017 0.00000 0.00124 0.00365 2.58779 R6 2.02709 0.00117 0.00000 0.00383 0.00383 2.03092 R7 12.14794 -0.00125 0.00000 0.26301 0.26051 12.40844 R8 2.02466 -0.00009 0.00000 -0.00046 -0.00046 2.02420 R9 2.02667 0.00024 0.00000 0.00090 0.00090 2.02757 R10 2.58414 -0.00017 0.00000 0.00124 0.00365 2.58779 R11 2.02667 0.00024 0.00000 0.00090 0.00090 2.02757 R12 2.02466 -0.00009 0.00000 -0.00046 -0.00046 2.02420 R13 2.60353 0.00051 0.00000 0.00274 0.00390 2.60744 R14 2.02709 0.00117 0.00000 0.00383 0.00383 2.03092 R15 2.02698 0.00009 0.00000 0.00060 0.00060 2.02757 R16 2.02075 0.00013 0.00000 -0.00044 -0.00044 2.02031 A1 1.05577 -0.00016 0.00000 0.02864 0.02830 1.08406 A2 2.11748 0.00032 0.00000 0.00956 0.01131 2.12879 A3 2.11558 0.00028 0.00000 -0.01307 -0.02083 2.09475 A4 1.07892 0.00055 0.00000 -0.03161 -0.02705 1.05188 A5 2.98542 -0.00071 0.00000 0.05375 0.05046 3.03588 A6 2.04988 -0.00059 0.00000 0.00364 0.00965 2.05954 A7 2.20120 -0.00021 0.00000 -0.00617 -0.00815 2.19305 A8 2.04006 0.00004 0.00000 0.00274 0.00368 2.04374 A9 2.04131 0.00019 0.00000 0.00364 0.00468 2.04600 A10 0.29312 -0.00013 0.00000 -0.02365 -0.02204 0.27108 A11 2.10812 0.00063 0.00000 0.00895 0.00800 2.11612 A12 2.12895 -0.00060 0.00000 -0.00887 -0.00800 2.12095 A13 1.82453 0.00079 0.00000 0.02160 0.02234 1.84687 A14 2.40950 -0.00078 0.00000 -0.01937 -0.02049 2.38901 A15 2.04605 -0.00003 0.00000 0.00015 0.00003 2.04608 A16 0.29312 -0.00013 0.00000 -0.02365 -0.02204 0.27108 A17 2.40950 -0.00078 0.00000 -0.01937 -0.02049 2.38901 A18 1.82453 0.00079 0.00000 0.02160 0.02234 1.84687 A19 2.12895 -0.00060 0.00000 -0.00887 -0.00800 2.12095 A20 2.10812 0.00063 0.00000 0.00895 0.00800 2.11612 A21 2.04605 -0.00003 0.00000 0.00015 0.00003 2.04608 A22 2.20120 -0.00021 0.00000 -0.00617 -0.00815 2.19305 A23 2.04131 0.00019 0.00000 0.00364 0.00468 2.04600 A24 2.04006 0.00004 0.00000 0.00274 0.00368 2.04374 A25 1.05577 -0.00016 0.00000 0.02864 0.02830 1.08406 A26 2.98542 -0.00071 0.00000 0.05375 0.05046 3.03588 A27 1.07892 0.00055 0.00000 -0.03161 -0.02705 1.05188 A28 2.11558 0.00028 0.00000 -0.01307 -0.02083 2.09475 A29 2.11748 0.00032 0.00000 0.00956 0.01131 2.12879 A30 2.04988 -0.00059 0.00000 0.00364 0.00965 2.05954 D1 3.00348 -0.00025 0.00000 0.08180 0.07735 3.08083 D2 -0.17709 0.00000 0.00000 0.08844 0.08481 -0.09228 D3 -3.07786 0.00020 0.00000 0.00557 0.00409 -3.07377 D4 0.02476 0.00045 0.00000 0.01221 0.01155 0.03631 D5 0.03964 0.00059 0.00000 0.01260 0.01270 0.05234 D6 -3.14092 0.00084 0.00000 0.01924 0.02016 -3.12076 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.33467 -0.00014 0.00000 -0.14912 -0.15065 1.18402 D9 -0.19554 -0.00033 0.00000 0.07159 0.06994 -0.12560 D10 0.19554 0.00033 0.00000 -0.07159 -0.06994 0.12560 D11 -1.61139 0.00020 0.00000 -0.22071 -0.22059 -1.83198 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.33467 0.00014 0.00000 0.14912 0.15065 -1.18402 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.61139 -0.00020 0.00000 0.22071 0.22059 1.83198 D16 -2.85234 0.00063 0.00000 -0.15123 -0.15283 -3.00517 D17 -3.12588 0.00008 0.00000 -0.00276 -0.00349 -3.12937 D18 0.02762 0.00009 0.00000 -0.02694 -0.02550 0.00212 D19 0.32825 0.00039 0.00000 -0.15786 -0.16027 0.16798 D20 0.05471 -0.00016 0.00000 -0.00938 -0.01093 0.04377 D21 -3.07498 -0.00015 0.00000 -0.03357 -0.03295 -3.10793 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.80716 0.00053 0.00000 -0.16686 -0.16665 -2.97381 D24 0.24211 0.00044 0.00000 -0.13062 -0.13180 0.11031 D25 -0.24211 -0.00044 0.00000 0.13062 0.13180 -0.11031 D26 0.09233 0.00009 0.00000 -0.03625 -0.03485 0.05748 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.80716 -0.00053 0.00000 0.16686 0.16665 2.97381 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.09233 -0.00009 0.00000 0.03625 0.03485 -0.05748 D31 2.85234 -0.00063 0.00000 0.15123 0.15283 3.00517 D32 -0.32825 -0.00039 0.00000 0.15786 0.16027 -0.16798 D33 -0.02762 -0.00009 0.00000 0.02694 0.02550 -0.00212 D34 3.07498 0.00015 0.00000 0.03357 0.03295 3.10793 D35 3.12588 -0.00008 0.00000 0.00276 0.00349 3.12937 D36 -0.05471 0.00016 0.00000 0.00938 0.01093 -0.04377 D37 -3.00348 0.00025 0.00000 -0.08180 -0.07735 -3.08083 D38 -0.03964 -0.00059 0.00000 -0.01260 -0.01270 -0.05234 D39 3.07786 -0.00020 0.00000 -0.00557 -0.00409 3.07377 D40 0.17709 0.00000 0.00000 -0.08844 -0.08481 0.09228 D41 3.14092 -0.00084 0.00000 -0.01924 -0.02016 3.12076 D42 -0.02476 -0.00045 0.00000 -0.01221 -0.01155 -0.03631 Item Value Threshold Converged? Maximum Force 0.001249 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.208535 0.001800 NO RMS Displacement 0.067035 0.001200 NO Predicted change in Energy= 1.019673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.635881 -0.003185 2.261980 2 6 0 -7.763520 1.024378 2.556830 3 6 0 -8.057449 2.129526 3.310162 4 6 0 -5.145813 -2.272199 -0.596630 5 6 0 -5.439742 -1.167050 0.156702 6 6 0 -4.567381 -0.139488 0.451552 7 1 0 -8.326458 -0.869847 1.717800 8 1 0 -6.758933 0.935428 2.185470 9 1 0 -6.444329 -1.078100 0.528062 10 1 0 -3.548002 -0.189083 0.120460 11 1 0 -4.876804 0.727174 0.995732 12 1 0 -9.655260 0.046411 2.593072 13 1 0 -7.326475 2.892502 3.486046 14 1 0 -9.029750 2.272508 3.740737 15 1 0 -4.173511 -2.415181 -1.027205 16 1 0 -5.876787 -3.035175 -0.772514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379795 0.000000 3 C 2.445757 1.369400 0.000000 4 C 5.049817 5.259669 6.566265 0.000000 5 C 4.000261 3.995362 5.259669 1.369400 0.000000 6 C 4.455214 4.000261 5.049817 2.445757 1.379795 7 H 1.069101 2.146848 3.406497 4.176084 3.295222 8 H 2.099948 1.074716 2.092115 4.542148 3.205710 9 H 2.994131 3.205710 4.542148 2.092115 1.074716 10 H 5.523331 5.017866 5.990431 2.721505 2.129886 11 H 4.033295 3.295222 4.176084 3.406497 2.146848 12 H 1.072946 2.129886 2.721505 5.990431 5.017866 13 H 3.405567 2.131746 1.071163 6.935248 5.578912 14 H 2.742378 2.136073 1.072944 7.385939 6.128950 15 H 6.045594 6.128950 7.385939 1.072944 2.136073 16 H 5.100365 5.578912 6.935248 1.071163 2.131746 6 7 8 9 10 6 C 0.000000 7 H 4.033295 0.000000 8 H 2.994131 2.436158 0.000000 9 H 2.099948 2.236349 2.626837 0.000000 10 H 1.072946 5.084149 3.979808 3.056992 0.000000 11 H 1.069101 3.869363 2.236349 2.436158 1.836122 12 H 5.523331 1.836122 3.056992 3.979808 6.593016 13 H 5.100365 4.275737 2.417383 5.029268 5.924542 14 H 6.045594 3.802800 3.059943 5.313405 7.015369 15 H 2.742378 5.212492 5.313405 3.059943 2.581455 16 H 3.405567 4.109890 5.029268 2.417383 3.784293 11 12 13 14 15 11 H 0.000000 12 H 5.084149 0.000000 13 H 4.109890 3.784293 0.000000 14 H 5.212492 2.581455 1.830411 0.000000 15 H 3.802800 7.015369 7.647360 8.263823 0.000000 16 H 4.275737 5.924542 7.441390 7.647360 1.830411 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034250 0.068152 0.905214 2 6 0 -1.161889 1.095714 1.200064 3 6 0 -1.455818 2.200862 1.953396 4 6 0 1.455818 -2.200862 -1.953396 5 6 0 1.161889 -1.095714 -1.200064 6 6 0 2.034250 -0.068152 -0.905214 7 1 0 -1.724827 -0.798511 0.361034 8 1 0 -0.157302 1.006764 0.828704 9 1 0 0.157302 -1.006764 -0.828704 10 1 0 3.053629 -0.117747 -1.236306 11 1 0 1.724827 0.798511 -0.361034 12 1 0 -3.053629 0.117747 1.236306 13 1 0 -0.724844 2.963839 2.129280 14 1 0 -2.428119 2.343845 2.383971 15 1 0 2.428119 -2.343845 -2.383971 16 1 0 0.724844 -2.963839 -2.129280 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8365929 1.0210002 0.8886420 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 190.2303693822 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.458150235 A.U. after 11 cycles Convg = 0.6140D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089950 0.003485744 0.001319134 2 6 0.001622661 -0.001198227 0.002660647 3 6 0.000542928 -0.001386244 -0.003996718 4 6 -0.000542928 0.001386244 0.003996718 5 6 -0.001622661 0.001198227 -0.002660647 6 6 -0.001089950 -0.003485744 -0.001319134 7 1 -0.000411111 0.000068329 -0.000046262 8 1 -0.000401385 0.000325687 0.000296887 9 1 0.000401385 -0.000325687 -0.000296887 10 1 0.000490905 0.001981297 0.001063339 11 1 0.000411111 -0.000068329 0.000046262 12 1 -0.000490905 -0.001981297 -0.001063339 13 1 0.000027574 -0.000238442 0.000428656 14 1 -0.000027679 -0.000229413 0.000046885 15 1 0.000027679 0.000229413 -0.000046885 16 1 -0.000027574 0.000238442 -0.000428656 ------------------------------------------------------------------- Cartesian Forces: Max 0.003996718 RMS 0.001451176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002375641 RMS 0.000423547 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00049 0.00268 0.00388 0.00507 0.00576 Eigenvalues --- 0.00711 0.00916 0.01137 0.01576 0.01632 Eigenvalues --- 0.01981 0.02134 0.02294 0.02785 0.04704 Eigenvalues --- 0.05714 0.07284 0.14872 0.15660 0.15866 Eigenvalues --- 0.15974 0.15978 0.15991 0.15994 0.16058 Eigenvalues --- 0.19665 0.20939 0.21486 0.34381 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34462 0.34595 0.34655 0.40396 0.45217 Eigenvalues --- 0.46189 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D15 R7 D23 D28 1 0.31743 -0.31743 -0.30234 0.26808 -0.26808 D16 D31 D19 D32 R2 1 0.24349 -0.24349 0.24267 -0.24267 -0.23025 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03105 -0.00136 0.00153 -0.00049 2 R2 -0.48117 -0.23025 0.00000 0.00268 3 R3 0.00269 0.00146 0.00000 0.00388 4 R4 0.00211 -0.00024 -0.00066 0.00507 5 R5 0.03665 0.00051 -0.00016 0.00576 6 R6 0.00091 0.00514 0.00000 0.00711 7 R7 0.28662 -0.30234 0.00000 0.00916 8 R8 -0.00024 0.00081 0.00000 0.01137 9 R9 0.00003 -0.00040 0.00000 0.01576 10 R10 0.03665 0.00051 0.00045 0.01632 11 R11 0.00003 -0.00040 -0.00023 0.01981 12 R12 -0.00024 0.00081 0.00000 0.02134 13 R13 0.03105 -0.00136 -0.00025 0.02294 14 R14 0.00091 0.00514 -0.00181 0.02785 15 R15 0.00211 -0.00024 0.00163 0.04704 16 R16 0.00269 0.00146 -0.00035 0.05714 17 A1 0.07915 -0.01785 0.00000 0.07284 18 A2 0.05506 -0.00937 -0.00055 0.14872 19 A3 -0.10065 0.02567 0.00021 0.15660 20 A4 -0.03718 0.02474 0.00000 0.15866 21 A5 0.04863 -0.07777 0.00000 0.15974 22 A6 0.04640 -0.01700 -0.00013 0.15978 23 A7 -0.00111 0.01447 0.00000 0.15991 24 A8 -0.00237 -0.01477 0.00000 0.15994 25 A9 0.00328 0.00033 0.00065 0.16058 26 A10 -0.07890 0.01034 0.00000 0.19665 27 A11 -0.01274 -0.00871 0.00000 0.20939 28 A12 0.01701 0.00936 -0.00114 0.21486 29 A13 0.05795 -0.01200 -0.00008 0.34381 30 A14 -0.05062 0.01001 -0.00016 0.34434 31 A15 -0.00455 -0.00046 0.00000 0.34437 32 A16 -0.07890 0.01034 0.00000 0.34437 33 A17 -0.05062 0.01001 0.00008 0.34439 34 A18 0.05795 -0.01200 0.00000 0.34441 35 A19 0.01701 0.00936 0.00000 0.34441 36 A20 -0.01274 -0.00871 0.00036 0.34462 37 A21 -0.00455 -0.00046 0.00000 0.34595 38 A22 -0.00111 0.01447 -0.00052 0.34655 39 A23 0.00328 0.00033 -0.00199 0.40396 40 A24 -0.00237 -0.01477 0.00000 0.45217 41 A25 0.07915 -0.01785 -0.00034 0.46189 42 A26 0.04863 -0.07777 0.00000 0.47172 43 A27 -0.03718 0.02474 0.000001000.00000 44 A28 -0.10065 0.02567 0.000001000.00000 45 A29 0.05506 -0.00937 0.000001000.00000 46 A30 0.04640 -0.01700 0.000001000.00000 47 D1 0.11657 -0.11093 0.000001000.00000 48 D2 0.10867 -0.10986 0.000001000.00000 49 D3 -0.00305 0.03645 0.000001000.00000 50 D4 -0.01094 0.03752 0.000001000.00000 51 D5 0.06076 -0.01791 0.000001000.00000 52 D6 0.05287 -0.01685 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.06171 0.17455 0.000001000.00000 55 D9 0.11847 -0.14288 0.000001000.00000 56 D10 -0.11847 0.14288 0.000001000.00000 57 D11 -0.05676 0.31743 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.06171 -0.17455 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05676 -0.31743 0.000001000.00000 62 D16 -0.22932 0.24349 0.000001000.00000 63 D17 0.03324 0.00683 0.000001000.00000 64 D18 -0.00142 0.03029 0.000001000.00000 65 D19 -0.22132 0.24267 0.000001000.00000 66 D20 0.04124 0.00600 0.000001000.00000 67 D21 0.00657 0.02947 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.29659 0.26808 0.000001000.00000 70 D24 -0.23026 0.21017 0.000001000.00000 71 D25 0.23026 -0.21017 0.000001000.00000 72 D26 -0.06634 0.05792 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.29659 -0.26808 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.06634 -0.05792 0.000001000.00000 77 D31 0.22932 -0.24349 0.000001000.00000 78 D32 0.22132 -0.24267 0.000001000.00000 79 D33 0.00142 -0.03029 0.000001000.00000 80 D34 -0.00657 -0.02947 0.000001000.00000 81 D35 -0.03324 -0.00683 0.000001000.00000 82 D36 -0.04124 -0.00600 0.000001000.00000 83 D37 -0.11657 0.11093 0.000001000.00000 84 D38 -0.06076 0.01791 0.000001000.00000 85 D39 0.00305 -0.03645 0.000001000.00000 86 D40 -0.10867 0.10986 0.000001000.00000 87 D41 -0.05287 0.01685 0.000001000.00000 88 D42 0.01094 -0.03752 0.000001000.00000 RFO step: Lambda0=1.300957427D-03 Lambda=-2.99330814D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05410968 RMS(Int)= 0.01737592 Iteration 2 RMS(Cart)= 0.01481181 RMS(Int)= 0.00219015 Iteration 3 RMS(Cart)= 0.00012712 RMS(Int)= 0.00217554 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00217554 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00217554 ClnCor: largest displacement from symmetrization is 2.19D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60744 -0.00043 0.00000 -0.00048 0.00046 2.60790 R2 8.41913 -0.00023 0.00000 0.12340 0.12495 8.54408 R3 2.02031 -0.00015 0.00000 -0.00165 -0.00165 2.01866 R4 2.02757 0.00005 0.00000 0.00034 0.00034 2.02791 R5 2.58779 -0.00129 0.00000 -0.00551 -0.00312 2.58467 R6 2.03092 -0.00050 0.00000 -0.00541 -0.00541 2.02551 R7 12.40844 -0.00238 0.00000 0.18844 0.18601 12.59446 R8 2.02420 -0.00008 0.00000 -0.00056 -0.00056 2.02365 R9 2.02757 0.00001 0.00000 0.00007 0.00007 2.02764 R10 2.58779 -0.00129 0.00000 -0.00551 -0.00312 2.58467 R11 2.02757 0.00001 0.00000 0.00007 0.00007 2.02764 R12 2.02420 -0.00008 0.00000 -0.00056 -0.00056 2.02365 R13 2.60744 -0.00043 0.00000 -0.00048 0.00046 2.60790 R14 2.03092 -0.00050 0.00000 -0.00541 -0.00541 2.02551 R15 2.02757 0.00005 0.00000 0.00034 0.00034 2.02791 R16 2.02031 -0.00015 0.00000 -0.00165 -0.00165 2.01866 A1 1.08406 -0.00001 0.00000 0.01404 0.01403 1.09809 A2 2.12879 0.00015 0.00000 0.00761 0.00799 2.13678 A3 2.09475 0.00022 0.00000 -0.00957 -0.01731 2.07744 A4 1.05188 0.00017 0.00000 -0.01873 -0.01302 1.03885 A5 3.03588 -0.00056 0.00000 0.04514 0.04235 3.07822 A6 2.05954 -0.00036 0.00000 0.00265 0.00870 2.06824 A7 2.19305 -0.00050 0.00000 -0.01052 -0.01191 2.18113 A8 2.04374 0.00058 0.00000 0.01301 0.01369 2.05743 A9 2.04600 -0.00008 0.00000 -0.00252 -0.00180 2.04420 A10 0.27108 -0.00017 0.00000 -0.01115 -0.00759 0.26348 A11 2.11612 0.00004 0.00000 0.00837 0.00737 2.12349 A12 2.12095 -0.00008 0.00000 -0.00909 -0.00775 2.11320 A13 1.84687 0.00022 0.00000 0.01330 0.01396 1.86083 A14 2.38901 -0.00026 0.00000 -0.01131 -0.01298 2.37604 A15 2.04608 0.00005 0.00000 0.00061 0.00024 2.04631 A16 0.27108 -0.00017 0.00000 -0.01115 -0.00759 0.26348 A17 2.38901 -0.00026 0.00000 -0.01131 -0.01298 2.37604 A18 1.84687 0.00022 0.00000 0.01330 0.01396 1.86083 A19 2.12095 -0.00008 0.00000 -0.00909 -0.00775 2.11320 A20 2.11612 0.00004 0.00000 0.00837 0.00737 2.12349 A21 2.04608 0.00005 0.00000 0.00061 0.00024 2.04631 A22 2.19305 -0.00050 0.00000 -0.01052 -0.01191 2.18113 A23 2.04600 -0.00008 0.00000 -0.00252 -0.00180 2.04420 A24 2.04374 0.00058 0.00000 0.01301 0.01369 2.05743 A25 1.08406 -0.00001 0.00000 0.01404 0.01403 1.09809 A26 3.03588 -0.00056 0.00000 0.04514 0.04235 3.07822 A27 1.05188 0.00017 0.00000 -0.01873 -0.01302 1.03885 A28 2.09475 0.00022 0.00000 -0.00957 -0.01731 2.07744 A29 2.12879 0.00015 0.00000 0.00761 0.00799 2.13678 A30 2.05954 -0.00036 0.00000 0.00265 0.00870 2.06824 D1 3.08083 -0.00020 0.00000 0.09529 0.09217 -3.11018 D2 -0.09228 -0.00008 0.00000 0.09412 0.09129 -0.00099 D3 -3.07377 -0.00014 0.00000 -0.01623 -0.01725 -3.09103 D4 0.03631 -0.00002 0.00000 -0.01739 -0.01814 0.01817 D5 0.05234 0.00040 0.00000 0.03748 0.03971 0.09205 D6 -3.12076 0.00052 0.00000 0.03631 0.03883 -3.08193 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.18402 -0.00024 0.00000 -0.19142 -0.19253 0.99148 D9 -0.12560 -0.00004 0.00000 0.10815 0.10684 -0.01876 D10 0.12560 0.00004 0.00000 -0.10815 -0.10684 0.01876 D11 -1.83198 -0.00020 0.00000 -0.29956 -0.29937 -2.13135 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.18402 0.00024 0.00000 0.19142 0.19253 -0.99148 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.83198 0.00020 0.00000 0.29956 0.29937 2.13135 D16 -3.00517 0.00056 0.00000 -0.20855 -0.20932 3.06870 D17 -3.12937 -0.00002 0.00000 0.00003 -0.00039 -3.12976 D18 0.00212 0.00027 0.00000 -0.01270 -0.01169 -0.00957 D19 0.16798 0.00043 0.00000 -0.20764 -0.20870 -0.04072 D20 0.04377 -0.00016 0.00000 0.00094 0.00023 0.04401 D21 -3.10793 0.00014 0.00000 -0.01178 -0.01107 -3.11899 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.97381 0.00032 0.00000 -0.24661 -0.24608 3.06330 D24 0.11031 0.00052 0.00000 -0.18519 -0.18554 -0.07524 D25 -0.11031 -0.00052 0.00000 0.18519 0.18554 0.07524 D26 0.05748 -0.00020 0.00000 -0.06142 -0.06053 -0.00305 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.97381 -0.00032 0.00000 0.24661 0.24608 -3.06330 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.05748 0.00020 0.00000 0.06142 0.06053 0.00305 D31 3.00517 -0.00056 0.00000 0.20855 0.20932 -3.06870 D32 -0.16798 -0.00043 0.00000 0.20764 0.20870 0.04072 D33 -0.00212 -0.00027 0.00000 0.01270 0.01169 0.00957 D34 3.10793 -0.00014 0.00000 0.01178 0.01107 3.11899 D35 3.12937 0.00002 0.00000 -0.00003 0.00039 3.12976 D36 -0.04377 0.00016 0.00000 -0.00094 -0.00023 -0.04401 D37 -3.08083 0.00020 0.00000 -0.09529 -0.09217 3.11018 D38 -0.05234 -0.00040 0.00000 -0.03748 -0.03971 -0.09205 D39 3.07377 0.00014 0.00000 0.01623 0.01725 3.09103 D40 0.09228 0.00008 0.00000 -0.09412 -0.09129 0.00099 D41 3.12076 -0.00052 0.00000 -0.03631 -0.03883 3.08193 D42 -0.03631 0.00002 0.00000 0.01739 0.01814 -0.01817 Item Value Threshold Converged? Maximum Force 0.002376 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.200334 0.001800 NO RMS Displacement 0.068558 0.001200 NO Predicted change in Energy= 9.366962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.663900 0.034863 2.276759 2 6 0 -7.802191 1.079192 2.543862 3 6 0 -8.090999 2.148004 3.346959 4 6 0 -5.112263 -2.290676 -0.633427 5 6 0 -5.401071 -1.221865 0.169670 6 6 0 -4.539362 -0.177536 0.436773 7 1 0 -8.379979 -0.803393 1.678575 8 1 0 -6.820679 1.041440 2.114813 9 1 0 -6.382583 -1.184112 0.598719 10 1 0 -3.534555 -0.222841 0.062730 11 1 0 -4.823283 0.660720 1.034957 12 1 0 -9.668707 0.080168 2.650802 13 1 0 -7.384524 2.936186 3.509507 14 1 0 -9.047021 2.238834 3.825560 15 1 0 -4.156241 -2.381507 -1.112028 16 1 0 -5.818738 -3.078859 -0.795975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380040 0.000000 3 C 2.436987 1.367748 0.000000 4 C 5.146983 5.356014 6.664700 0.000000 5 C 4.082308 4.086199 5.356014 1.367748 0.000000 6 C 4.521335 4.082308 5.146983 2.436987 1.380040 7 H 1.068227 2.150974 3.402611 4.270285 3.365383 8 H 2.106391 1.071855 2.087194 4.644837 3.304756 9 H 3.083201 3.304756 4.644837 2.087194 1.071855 10 H 5.592720 5.105293 6.096577 2.692534 2.119757 11 H 4.084618 3.365383 4.270285 3.402611 2.150974 12 H 1.073126 2.119757 2.692534 6.096577 5.105293 13 H 3.402079 2.134325 1.070869 7.046074 5.690165 14 H 2.720856 2.130053 1.072981 7.475383 6.215699 15 H 6.135284 6.215699 7.475383 1.072981 2.130053 16 H 5.218419 5.690165 7.046074 1.070869 2.134325 6 7 8 9 10 6 C 0.000000 7 H 4.084618 0.000000 8 H 3.083201 2.454614 0.000000 9 H 2.106391 2.302309 2.728288 0.000000 10 H 1.073126 5.140635 4.075299 3.053292 0.000000 11 H 1.068227 3.899739 2.302309 2.454614 1.840306 12 H 5.592720 1.840306 3.053292 4.075299 6.664664 13 H 5.218419 4.281086 2.419329 5.143290 6.056565 14 H 6.135284 3.782808 3.052377 5.406321 7.113791 15 H 2.720856 5.302629 5.406321 3.052377 2.535032 16 H 3.402079 4.226239 5.143290 2.419329 3.756555 11 12 13 14 15 11 H 0.000000 12 H 5.140635 0.000000 13 H 4.226239 3.756555 0.000000 14 H 5.302629 2.535032 1.830324 0.000000 15 H 3.782808 7.113791 7.749726 8.345482 0.000000 16 H 4.281086 6.056565 7.561059 7.749726 1.830324 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062269 0.106199 0.919993 2 6 0 -1.200560 1.150528 1.187096 3 6 0 -1.489368 2.219340 1.990193 4 6 0 1.489368 -2.219340 -1.990193 5 6 0 1.200560 -1.150528 -1.187096 6 6 0 2.062269 -0.106199 -0.919993 7 1 0 -1.778348 -0.732057 0.321809 8 1 0 -0.219048 1.112776 0.758047 9 1 0 0.219048 -1.112776 -0.758047 10 1 0 3.067076 -0.151505 -1.294036 11 1 0 1.778348 0.732057 -0.321809 12 1 0 -3.067076 0.151505 1.294036 13 1 0 -0.782893 3.007522 2.152741 14 1 0 -2.445390 2.310171 2.468794 15 1 0 2.445390 -2.310171 -2.468794 16 1 0 0.782893 -3.007522 -2.152741 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9275473 0.9830138 0.8609057 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 189.2624832358 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.457001542 A.U. after 11 cycles Convg = 0.5559D-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 0.000300620 0.006354719 -0.000686413 2 6 0.001073515 -0.002000218 0.003521639 3 6 -0.000856207 0.000480949 -0.003328333 4 6 0.000856207 -0.000480949 0.003328333 5 6 -0.001073515 0.002000218 -0.003521639 6 6 -0.000300620 -0.006354719 0.000686413 7 1 -0.000128930 -0.000424134 -0.000282972 8 1 0.001443936 -0.000741768 -0.001095143 9 1 -0.001443936 0.000741768 0.001095143 10 1 0.000237221 0.004410138 0.000059983 11 1 0.000128930 0.000424134 0.000282972 12 1 -0.000237221 -0.004410138 -0.000059983 13 1 0.000496038 -0.000473832 0.000430853 14 1 0.000047548 0.000310845 0.000391046 15 1 -0.000047548 -0.000310845 -0.000391046 16 1 -0.000496038 0.000473832 -0.000430853 ------------------------------------------------------------------- Cartesian Forces: Max 0.006354719 RMS 0.001990286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002530673 RMS 0.000578607 Search for a saddle point. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00035 0.00241 0.00372 0.00536 0.00603 Eigenvalues --- 0.00709 0.00899 0.01130 0.01560 0.01583 Eigenvalues --- 0.01941 0.02135 0.02321 0.02959 0.04961 Eigenvalues --- 0.06436 0.08742 0.14919 0.15752 0.15986 Eigenvalues --- 0.15989 0.15996 0.15997 0.15997 0.16060 Eigenvalues --- 0.19869 0.21142 0.21662 0.34381 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34465 0.34595 0.34666 0.40648 0.45217 Eigenvalues --- 0.46199 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D15 D23 D28 D8 1 0.35307 -0.35307 0.29144 -0.29144 0.25166 D13 D16 D31 D19 D32 1 -0.25166 0.24302 -0.24302 0.24141 -0.24141 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02767 -0.00370 0.00129 0.00035 2 R2 -0.40329 -0.08629 0.00000 0.00241 3 R3 0.00168 -0.00017 0.00000 0.00372 4 R4 0.00127 -0.00029 -0.00122 0.00536 5 R5 0.03580 -0.00393 -0.00036 0.00603 6 R6 0.00035 -0.00230 0.00000 0.00709 7 R7 0.32934 -0.16380 0.00000 0.00899 8 R8 -0.00086 -0.00004 0.00000 0.01130 9 R9 -0.00057 -0.00046 0.00000 0.01560 10 R10 0.03580 -0.00393 0.00044 0.01583 11 R11 -0.00057 -0.00046 -0.00056 0.01941 12 R12 -0.00086 -0.00004 0.00000 0.02135 13 R13 0.02767 -0.00370 0.00007 0.02321 14 R14 0.00035 -0.00230 -0.00224 0.02959 15 R15 0.00127 -0.00029 -0.00179 0.04961 16 R16 0.00168 -0.00017 0.00057 0.06436 17 A1 0.08334 -0.01443 0.00000 0.08742 18 A2 0.05002 -0.00873 0.00096 0.14919 19 A3 -0.09260 0.02108 0.00031 0.15752 20 A4 -0.03592 0.00743 0.00030 0.15986 21 A5 0.02807 -0.03871 0.00000 0.15989 22 A6 0.03830 -0.01040 0.00000 0.15996 23 A7 -0.00170 0.00971 0.00000 0.15997 24 A8 -0.00271 -0.00495 0.00000 0.15997 25 A9 0.00468 -0.00472 -0.00161 0.16060 26 A10 -0.06555 0.00447 0.00000 0.19869 27 A11 -0.01822 -0.00417 0.00000 0.21142 28 A12 0.02416 0.00307 -0.00017 0.21662 29 A13 0.05176 -0.01335 0.00002 0.34381 30 A14 -0.04557 0.01234 0.00035 0.34434 31 A15 -0.00630 0.00119 0.00000 0.34437 32 A16 -0.06555 0.00447 0.00000 0.34437 33 A17 -0.04557 0.01234 0.00007 0.34439 34 A18 0.05176 -0.01335 0.00000 0.34441 35 A19 0.02416 0.00307 0.00000 0.34441 36 A20 -0.01822 -0.00417 -0.00102 0.34465 37 A21 -0.00630 0.00119 0.00000 0.34595 38 A22 -0.00170 0.00971 0.00239 0.34666 39 A23 0.00468 -0.00472 0.00245 0.40648 40 A24 -0.00271 -0.00495 0.00000 0.45217 41 A25 0.08334 -0.01443 0.00069 0.46199 42 A26 0.02807 -0.03871 0.00000 0.47172 43 A27 -0.03592 0.00743 0.000001000.00000 44 A28 -0.09260 0.02108 0.000001000.00000 45 A29 0.05002 -0.00873 0.000001000.00000 46 A30 0.03830 -0.01040 0.000001000.00000 47 D1 0.08148 -0.10390 0.000001000.00000 48 D2 0.09170 -0.10228 0.000001000.00000 49 D3 -0.07435 -0.00038 0.000001000.00000 50 D4 -0.06412 0.00125 0.000001000.00000 51 D5 0.04761 -0.05616 0.000001000.00000 52 D6 0.05784 -0.05453 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.09781 0.25166 0.000001000.00000 55 D9 0.15281 -0.10141 0.000001000.00000 56 D10 -0.15281 0.10141 0.000001000.00000 57 D11 -0.25062 0.35307 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.09781 -0.25166 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.25062 -0.35307 0.000001000.00000 62 D16 -0.20486 0.24302 0.000001000.00000 63 D17 0.03068 0.00157 0.000001000.00000 64 D18 0.00998 0.00678 0.000001000.00000 65 D19 -0.21490 0.24141 0.000001000.00000 66 D20 0.02065 -0.00004 0.000001000.00000 67 D21 -0.00005 0.00517 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.26097 0.29144 0.000001000.00000 70 D24 -0.21107 0.21440 0.000001000.00000 71 D25 0.21107 -0.21440 0.000001000.00000 72 D26 -0.04990 0.07704 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.26097 -0.29144 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04990 -0.07704 0.000001000.00000 77 D31 0.20486 -0.24302 0.000001000.00000 78 D32 0.21490 -0.24141 0.000001000.00000 79 D33 -0.00998 -0.00678 0.000001000.00000 80 D34 0.00005 -0.00517 0.000001000.00000 81 D35 -0.03068 -0.00157 0.000001000.00000 82 D36 -0.02065 0.00004 0.000001000.00000 83 D37 -0.08148 0.10390 0.000001000.00000 84 D38 -0.04761 0.05616 0.000001000.00000 85 D39 0.07435 0.00038 0.000001000.00000 86 D40 -0.09170 0.10228 0.000001000.00000 87 D41 -0.05784 0.05453 0.000001000.00000 88 D42 0.06412 -0.00125 0.000001000.00000 RFO step: Lambda0=1.479771001D-03 Lambda=-5.93688409D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04875471 RMS(Int)= 0.04508530 Iteration 2 RMS(Cart)= 0.01524157 RMS(Int)= 0.00466495 Iteration 3 RMS(Cart)= 0.00274137 RMS(Int)= 0.00203285 Iteration 4 RMS(Cart)= 0.00001119 RMS(Int)= 0.00203246 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00203246 ClnCor: largest displacement from symmetrization is 7.70D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60790 0.00065 0.00000 0.00531 0.00629 2.61419 R2 8.54408 -0.00091 0.00000 -0.04386 -0.04237 8.50171 R3 2.01866 0.00046 0.00000 0.00162 0.00162 2.02027 R4 2.02791 0.00002 0.00000 0.00044 0.00044 2.02836 R5 2.58467 0.00134 0.00000 0.00581 0.00814 2.59281 R6 2.02551 0.00179 0.00000 0.00951 0.00951 2.03502 R7 12.59446 -0.00253 0.00000 0.08189 0.07954 12.67400 R8 2.02365 0.00004 0.00000 0.00081 0.00081 2.02446 R9 2.02764 0.00016 0.00000 0.00056 0.00056 2.02820 R10 2.58467 0.00134 0.00000 0.00581 0.00814 2.59281 R11 2.02764 0.00016 0.00000 0.00056 0.00056 2.02820 R12 2.02365 0.00004 0.00000 0.00081 0.00081 2.02446 R13 2.60790 0.00065 0.00000 0.00531 0.00629 2.61419 R14 2.02551 0.00179 0.00000 0.00951 0.00951 2.03502 R15 2.02791 0.00002 0.00000 0.00044 0.00044 2.02836 R16 2.01866 0.00046 0.00000 0.00162 0.00162 2.02027 A1 1.09809 -0.00076 0.00000 0.01605 0.01710 1.11519 A2 2.13678 -0.00037 0.00000 0.01020 0.01119 2.14797 A3 2.07744 0.00085 0.00000 -0.00814 -0.01387 2.06358 A4 1.03885 0.00039 0.00000 -0.00714 -0.00463 1.03422 A5 3.07822 -0.00015 0.00000 0.02039 0.01653 3.09476 A6 2.06824 -0.00048 0.00000 -0.00360 0.00004 2.06828 A7 2.18113 0.00017 0.00000 -0.00441 -0.00581 2.17532 A8 2.05743 -0.00089 0.00000 -0.00472 -0.00402 2.05340 A9 2.04420 0.00073 0.00000 0.00912 0.00983 2.05402 A10 0.26348 0.00024 0.00000 -0.00950 -0.00335 0.26013 A11 2.12349 -0.00021 0.00000 0.00260 0.00103 2.12452 A12 2.11320 0.00029 0.00000 -0.00019 0.00254 2.11573 A13 1.86083 -0.00047 0.00000 0.01737 0.01788 1.87872 A14 2.37604 0.00054 0.00000 -0.01540 -0.01891 2.35713 A15 2.04631 -0.00007 0.00000 -0.00221 -0.00341 2.04290 A16 0.26348 0.00024 0.00000 -0.00950 -0.00335 0.26013 A17 2.37604 0.00054 0.00000 -0.01540 -0.01891 2.35713 A18 1.86083 -0.00047 0.00000 0.01737 0.01788 1.87872 A19 2.11320 0.00029 0.00000 -0.00019 0.00254 2.11573 A20 2.12349 -0.00021 0.00000 0.00260 0.00103 2.12452 A21 2.04631 -0.00007 0.00000 -0.00221 -0.00341 2.04290 A22 2.18113 0.00017 0.00000 -0.00441 -0.00581 2.17532 A23 2.04420 0.00073 0.00000 0.00912 0.00983 2.05402 A24 2.05743 -0.00089 0.00000 -0.00472 -0.00402 2.05340 A25 1.09809 -0.00076 0.00000 0.01605 0.01710 1.11519 A26 3.07822 -0.00015 0.00000 0.02039 0.01653 3.09476 A27 1.03885 0.00039 0.00000 -0.00714 -0.00463 1.03422 A28 2.07744 0.00085 0.00000 -0.00814 -0.01387 2.06358 A29 2.13678 -0.00037 0.00000 0.01020 0.01119 2.14797 A30 2.06824 -0.00048 0.00000 -0.00360 0.00004 2.06828 D1 -3.11018 -0.00022 0.00000 0.11475 0.11253 -2.99766 D2 -0.00099 -0.00001 0.00000 0.11447 0.11238 0.11139 D3 -3.09103 -0.00011 0.00000 0.03707 0.03600 -3.05503 D4 0.01817 0.00010 0.00000 0.03679 0.03586 0.05402 D5 0.09205 -0.00005 0.00000 0.08131 0.08391 0.17596 D6 -3.08193 0.00016 0.00000 0.08103 0.08377 -2.99817 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.99148 -0.00030 0.00000 -0.34377 -0.34472 0.64676 D9 -0.01876 -0.00010 0.00000 0.07613 0.07470 0.05594 D10 0.01876 0.00010 0.00000 -0.07613 -0.07470 -0.05594 D11 -2.13135 -0.00020 0.00000 -0.41989 -0.41942 -2.55077 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.99148 0.00030 0.00000 0.34377 0.34472 -0.64676 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 2.13135 0.00020 0.00000 0.41989 0.41942 2.55077 D16 3.06870 0.00059 0.00000 -0.26902 -0.26969 2.79901 D17 -3.12976 -0.00014 0.00000 0.00181 0.00120 -3.12855 D18 -0.00957 0.00028 0.00000 0.01264 0.01404 0.00447 D19 -0.04072 0.00041 0.00000 -0.26851 -0.26932 -0.31004 D20 0.04401 -0.00032 0.00000 0.00231 0.00158 0.04559 D21 -3.11899 0.00010 0.00000 0.01315 0.01442 -3.10458 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.06330 0.00035 0.00000 -0.34726 -0.34606 2.71724 D24 -0.07524 0.00065 0.00000 -0.24064 -0.24076 -0.31600 D25 0.07524 -0.00065 0.00000 0.24064 0.24076 0.31600 D26 -0.00305 -0.00029 0.00000 -0.10662 -0.10530 -0.10835 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -3.06330 -0.00035 0.00000 0.34726 0.34606 -2.71724 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00305 0.00029 0.00000 0.10662 0.10530 0.10835 D31 -3.06870 -0.00059 0.00000 0.26902 0.26969 -2.79901 D32 0.04072 -0.00041 0.00000 0.26851 0.26932 0.31004 D33 0.00957 -0.00028 0.00000 -0.01264 -0.01404 -0.00447 D34 3.11899 -0.00010 0.00000 -0.01315 -0.01442 3.10458 D35 3.12976 0.00014 0.00000 -0.00181 -0.00120 3.12855 D36 -0.04401 0.00032 0.00000 -0.00231 -0.00158 -0.04559 D37 3.11018 0.00022 0.00000 -0.11475 -0.11253 2.99766 D38 -0.09205 0.00005 0.00000 -0.08131 -0.08391 -0.17596 D39 3.09103 0.00011 0.00000 -0.03707 -0.03600 3.05503 D40 0.00099 0.00001 0.00000 -0.11447 -0.11238 -0.11139 D41 3.08193 -0.00016 0.00000 -0.08103 -0.08377 2.99817 D42 -0.01817 -0.00010 0.00000 -0.03679 -0.03586 -0.05402 Item Value Threshold Converged? Maximum Force 0.002531 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.222473 0.001800 NO RMS Displacement 0.065555 0.001200 NO Predicted change in Energy= 1.396694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.659313 0.056288 2.256603 2 6 0 -7.820508 1.128856 2.500959 3 6 0 -8.099662 2.155638 3.367175 4 6 0 -5.103599 -2.298311 -0.653643 5 6 0 -5.382753 -1.271529 0.212573 6 6 0 -4.543949 -0.198961 0.456929 7 1 0 -8.384825 -0.769191 1.635173 8 1 0 -6.868896 1.144032 1.997086 9 1 0 -6.334366 -1.286705 0.716446 10 1 0 -3.543948 -0.237680 0.068856 11 1 0 -4.818437 0.626518 1.078359 12 1 0 -9.659314 0.095007 2.644676 13 1 0 -7.419906 2.970848 3.512243 14 1 0 -9.016462 2.179479 3.924696 15 1 0 -4.186800 -2.322152 -1.211164 16 1 0 -5.783356 -3.113520 -0.798711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383367 0.000000 3 C 2.440051 1.372056 0.000000 4 C 5.163019 5.392456 6.706790 0.000000 5 C 4.083748 4.115970 5.392456 1.372056 0.000000 6 C 4.498911 4.083748 5.163019 2.440051 1.383367 7 H 1.069082 2.161162 3.411125 4.282911 3.359846 8 H 2.110955 1.076887 2.101256 4.689601 3.350827 9 H 3.095334 3.350827 4.689601 2.101256 1.076887 10 H 5.571320 5.106027 6.112398 2.683415 2.114404 11 H 4.057801 3.359846 4.282911 3.411125 2.161162 12 H 1.073360 2.114404 2.683415 6.112398 5.106027 13 H 3.406966 2.139185 1.071298 7.105204 5.747658 14 H 2.723606 2.135683 1.073275 7.504817 6.236437 15 H 6.138872 6.236437 7.504817 1.073275 2.135683 16 H 5.258684 5.747658 7.105204 1.071298 2.139185 6 7 8 9 10 6 C 0.000000 7 H 4.057801 0.000000 8 H 3.095334 2.467680 0.000000 9 H 2.110955 2.305701 2.798972 0.000000 10 H 1.073360 5.115656 4.084418 3.050616 0.000000 11 H 1.069082 3.870034 2.305701 2.467680 1.841265 12 H 5.571320 1.841265 3.050616 4.084418 6.644036 13 H 5.258684 4.294456 2.436508 5.207843 6.097099 14 H 6.138872 3.786230 3.065921 5.431476 7.117483 15 H 2.723606 5.304407 5.431476 3.065921 2.529176 16 H 3.406966 4.264658 5.207843 2.436508 3.746742 11 12 13 14 15 11 H 0.000000 12 H 5.115656 0.000000 13 H 4.264658 3.746742 0.000000 14 H 5.304407 2.529176 1.829036 0.000000 15 H 3.786230 7.117483 7.796114 8.364650 0.000000 16 H 4.294456 6.097099 7.634275 7.796114 1.829036 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057682 0.127625 0.899837 2 6 0 -1.218877 1.200193 1.144193 3 6 0 -1.498031 2.226974 2.010409 4 6 0 1.498031 -2.226974 -2.010409 5 6 0 1.218877 -1.200193 -1.144193 6 6 0 2.057682 -0.127625 -0.899837 7 1 0 -1.783194 -0.697855 0.278407 8 1 0 -0.267265 1.215369 0.640320 9 1 0 0.267265 -1.215369 -0.640320 10 1 0 3.057683 -0.166344 -1.287910 11 1 0 1.783194 0.697855 -0.278407 12 1 0 -3.057683 0.166344 1.287910 13 1 0 -0.818275 3.042184 2.155477 14 1 0 -2.414831 2.250816 2.567930 15 1 0 2.414831 -2.250816 -2.567930 16 1 0 0.818275 -3.042184 -2.155477 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0045377 0.9729187 0.8550031 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 188.8060297837 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.455505339 A.U. after 12 cycles Convg = 0.1724D-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 -0.000610171 0.010048753 -0.001658788 2 6 0.002137489 -0.002228895 0.003794444 3 6 0.000860879 -0.002143504 -0.006200702 4 6 -0.000860879 0.002143504 0.006200702 5 6 -0.002137489 0.002228895 -0.003794444 6 6 0.000610171 -0.010048753 0.001658788 7 1 0.000191647 0.000973828 -0.000509697 8 1 -0.001360272 -0.000046140 0.001935633 9 1 0.001360272 0.000046140 -0.001935633 10 1 -0.000374766 0.006594264 -0.001847757 11 1 -0.000191647 -0.000973828 0.000509697 12 1 0.000374766 -0.006594264 0.001847757 13 1 0.000600142 -0.000829893 0.000041575 14 1 -0.000155964 0.000088602 -0.000580013 15 1 0.000155964 -0.000088602 0.000580013 16 1 -0.000600142 0.000829893 -0.000041575 ------------------------------------------------------------------- Cartesian Forces: Max 0.010048753 RMS 0.003076271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003760018 RMS 0.000861684 Search for a saddle point. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00051 0.00233 0.00371 0.00618 0.00663 Eigenvalues --- 0.00730 0.00913 0.01145 0.01541 0.01581 Eigenvalues --- 0.01904 0.02134 0.02366 0.03049 0.05198 Eigenvalues --- 0.08798 0.12030 0.14906 0.15709 0.15844 Eigenvalues --- 0.15922 0.15938 0.15966 0.15992 0.16049 Eigenvalues --- 0.18387 0.20010 0.20363 0.34381 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34466 0.34595 0.34671 0.40790 0.45217 Eigenvalues --- 0.46030 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D15 D8 D13 D28 1 0.40466 -0.40466 0.32403 -0.32403 -0.25348 D23 D16 D31 D32 D19 1 0.25348 0.21601 -0.21601 -0.21036 0.21036 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02478 -0.00107 0.00141 0.00051 2 R2 -0.42739 0.02150 0.00000 0.00233 3 R3 0.00221 0.00112 0.00000 0.00371 4 R4 0.00171 -0.00050 -0.00107 0.00618 5 R5 0.03679 0.00244 0.00048 0.00663 6 R6 0.00058 0.00281 0.00000 0.00730 7 R7 0.27905 -0.06235 0.00000 0.00913 8 R8 -0.00044 0.00025 0.00000 0.01145 9 R9 -0.00018 0.00023 0.00085 0.01541 10 R10 0.03679 0.00244 0.00000 0.01581 11 R11 -0.00018 0.00023 -0.00005 0.01904 12 R12 -0.00044 0.00025 0.00000 0.02134 13 R13 0.02478 -0.00107 -0.00106 0.02366 14 R14 0.00058 0.00281 -0.00320 0.03049 15 R15 0.00171 -0.00050 -0.00298 0.05198 16 R16 0.00221 0.00112 -0.00168 0.08798 17 A1 0.08507 -0.01654 0.00000 0.12030 18 A2 0.04357 -0.00398 0.00078 0.14906 19 A3 -0.07891 0.00985 -0.00109 0.15709 20 A4 -0.03385 0.00840 0.00000 0.15844 21 A5 -0.00385 -0.00333 0.00104 0.15922 22 A6 0.02413 -0.00087 0.00000 0.15938 23 A7 0.01346 0.00916 0.00000 0.15966 24 A8 -0.01027 -0.00554 0.00000 0.15992 25 A9 -0.00292 -0.00347 0.00127 0.16049 26 A10 -0.04730 -0.00107 0.00000 0.18387 27 A11 -0.01200 -0.00067 -0.00159 0.20010 28 A12 0.02040 0.00187 0.00000 0.20363 29 A13 0.05204 -0.01725 -0.00009 0.34381 30 A14 -0.04705 0.02322 -0.00030 0.34434 31 A15 -0.00847 -0.00113 0.00000 0.34437 32 A16 -0.04730 -0.00107 0.00000 0.34437 33 A17 -0.04705 0.02322 0.00025 0.34439 34 A18 0.05204 -0.01725 0.00000 0.34441 35 A19 0.02040 0.00187 0.00000 0.34441 36 A20 -0.01200 -0.00067 0.00113 0.34466 37 A21 -0.00847 -0.00113 0.00000 0.34595 38 A22 0.01346 0.00916 -0.00257 0.34671 39 A23 -0.00292 -0.00347 -0.00471 0.40790 40 A24 -0.01027 -0.00554 0.00000 0.45217 41 A25 0.08507 -0.01654 -0.00097 0.46030 42 A26 -0.00385 -0.00333 0.00000 0.47172 43 A27 -0.03385 0.00840 0.000001000.00000 44 A28 -0.07891 0.00985 0.000001000.00000 45 A29 0.04357 -0.00398 0.000001000.00000 46 A30 0.02413 -0.00087 0.000001000.00000 47 D1 0.06573 -0.08827 0.000001000.00000 48 D2 0.07551 -0.08259 0.000001000.00000 49 D3 -0.08554 -0.00571 0.000001000.00000 50 D4 -0.07576 -0.00003 0.000001000.00000 51 D5 0.06247 -0.07207 0.000001000.00000 52 D6 0.07225 -0.06639 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.10704 0.32403 0.000001000.00000 55 D9 0.14702 -0.08062 0.000001000.00000 56 D10 -0.14702 0.08062 0.000001000.00000 57 D11 -0.25406 0.40466 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.10704 -0.32403 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.25406 -0.40466 0.000001000.00000 62 D16 -0.21422 0.21601 0.000001000.00000 63 D17 0.02389 -0.00417 0.000001000.00000 64 D18 0.01419 0.00508 0.000001000.00000 65 D19 -0.22388 0.21036 0.000001000.00000 66 D20 0.01423 -0.00982 0.000001000.00000 67 D21 0.00453 -0.00056 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.25842 0.25348 0.000001000.00000 70 D24 -0.21744 0.19548 0.000001000.00000 71 D25 0.21744 -0.19548 0.000001000.00000 72 D26 -0.04098 0.05799 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.25842 -0.25348 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04098 -0.05799 0.000001000.00000 77 D31 0.21422 -0.21601 0.000001000.00000 78 D32 0.22388 -0.21036 0.000001000.00000 79 D33 -0.01419 -0.00508 0.000001000.00000 80 D34 -0.00453 0.00056 0.000001000.00000 81 D35 -0.02389 0.00417 0.000001000.00000 82 D36 -0.01423 0.00982 0.000001000.00000 83 D37 -0.06573 0.08827 0.000001000.00000 84 D38 -0.06247 0.07207 0.000001000.00000 85 D39 0.08554 0.00571 0.000001000.00000 86 D40 -0.07551 0.08259 0.000001000.00000 87 D41 -0.07225 0.06639 0.000001000.00000 88 D42 0.07576 0.00003 0.000001000.00000 RFO step: Lambda0=1.681194094D-03 Lambda=-9.27596767D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04813715 RMS(Int)= 0.07492756 Iteration 2 RMS(Cart)= 0.00800168 RMS(Int)= 0.03158326 Iteration 3 RMS(Cart)= 0.00332324 RMS(Int)= 0.00236539 Iteration 4 RMS(Cart)= 0.00039127 RMS(Int)= 0.00231215 Iteration 5 RMS(Cart)= 0.00000905 RMS(Int)= 0.00231213 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00231213 ClnCor: largest displacement from symmetrization is 2.24D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61419 -0.00101 0.00000 -0.00306 -0.00339 2.61080 R2 8.50171 -0.00021 0.00000 -0.12710 -0.12604 8.37567 R3 2.02027 -0.00041 0.00000 -0.00279 -0.00279 2.01748 R4 2.02836 0.00008 0.00000 0.00081 0.00081 2.02917 R5 2.59281 -0.00305 0.00000 -0.01293 -0.01170 2.58112 R6 2.03502 -0.00211 0.00000 -0.00942 -0.00942 2.02560 R7 12.67400 -0.00376 0.00000 -0.02703 -0.02811 12.64589 R8 2.02446 -0.00025 0.00000 -0.00076 -0.00076 2.02370 R9 2.02820 -0.00017 0.00000 -0.00100 -0.00100 2.02719 R10 2.59281 -0.00305 0.00000 -0.01293 -0.01170 2.58112 R11 2.02820 -0.00017 0.00000 -0.00100 -0.00100 2.02719 R12 2.02446 -0.00025 0.00000 -0.00076 -0.00076 2.02370 R13 2.61419 -0.00101 0.00000 -0.00306 -0.00339 2.61080 R14 2.03502 -0.00211 0.00000 -0.00942 -0.00942 2.02560 R15 2.02836 0.00008 0.00000 0.00081 0.00081 2.02917 R16 2.02027 -0.00041 0.00000 -0.00279 -0.00279 2.01748 A1 1.11519 0.00035 0.00000 0.01809 0.01991 1.13510 A2 2.14797 -0.00059 0.00000 -0.00156 -0.00230 2.14567 A3 2.06358 0.00072 0.00000 0.00963 0.01011 2.07368 A4 1.03422 -0.00094 0.00000 -0.01565 -0.01522 1.01900 A5 3.09476 -0.00134 0.00000 -0.01881 -0.02178 3.07298 A6 2.06828 -0.00020 0.00000 -0.01353 -0.01416 2.05412 A7 2.17532 -0.00053 0.00000 -0.00735 -0.00559 2.16973 A8 2.05340 0.00080 0.00000 0.00647 0.00550 2.05891 A9 2.05402 -0.00028 0.00000 0.00066 -0.00012 2.05390 A10 0.26013 -0.00029 0.00000 -0.00300 0.00306 0.26320 A11 2.12452 -0.00062 0.00000 -0.00013 -0.00059 2.12393 A12 2.11573 0.00018 0.00000 -0.00575 -0.00509 2.11064 A13 1.87872 -0.00043 0.00000 0.02185 0.02215 1.90087 A14 2.35713 0.00000 0.00000 -0.03173 -0.03268 2.32445 A15 2.04290 0.00044 0.00000 0.00574 0.00540 2.04831 A16 0.26013 -0.00029 0.00000 -0.00300 0.00306 0.26320 A17 2.35713 0.00000 0.00000 -0.03173 -0.03268 2.32445 A18 1.87872 -0.00043 0.00000 0.02185 0.02215 1.90087 A19 2.11573 0.00018 0.00000 -0.00575 -0.00509 2.11064 A20 2.12452 -0.00062 0.00000 -0.00013 -0.00059 2.12393 A21 2.04290 0.00044 0.00000 0.00574 0.00540 2.04831 A22 2.17532 -0.00053 0.00000 -0.00735 -0.00559 2.16973 A23 2.05402 -0.00028 0.00000 0.00066 -0.00012 2.05390 A24 2.05340 0.00080 0.00000 0.00647 0.00550 2.05891 A25 1.11519 0.00035 0.00000 0.01809 0.01991 1.13510 A26 3.09476 -0.00134 0.00000 -0.01881 -0.02178 3.07298 A27 1.03422 -0.00094 0.00000 -0.01565 -0.01522 1.01900 A28 2.06358 0.00072 0.00000 0.00963 0.01011 2.07368 A29 2.14797 -0.00059 0.00000 -0.00156 -0.00230 2.14567 A30 2.06828 -0.00020 0.00000 -0.01353 -0.01416 2.05412 D1 -2.99766 -0.00056 0.00000 0.09106 0.09232 -2.90533 D2 0.11139 -0.00062 0.00000 0.08273 0.08512 0.19652 D3 -3.05503 -0.00050 0.00000 0.01194 0.01235 -3.04268 D4 0.05402 -0.00056 0.00000 0.00361 0.00515 0.05917 D5 0.17596 0.00036 0.00000 0.08509 0.07589 0.25185 D6 -2.99817 0.00030 0.00000 0.07676 0.06869 -2.92948 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.64676 -0.00032 0.00000 -0.44762 -0.44610 0.20066 D9 0.05594 0.00000 0.00000 0.07772 0.07941 0.13534 D10 -0.05594 0.00000 0.00000 -0.07772 -0.07941 -0.13534 D11 -2.55077 -0.00032 0.00000 -0.52533 -0.52551 -3.07628 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.64676 0.00032 0.00000 0.44762 0.44610 -0.20066 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 2.55077 0.00032 0.00000 0.52533 0.52551 3.07628 D16 2.79901 0.00082 0.00000 -0.22667 -0.22809 2.57091 D17 -3.12855 -0.00026 0.00000 0.01265 0.01271 -3.11584 D18 0.00447 0.00011 0.00000 -0.00672 -0.00609 -0.00162 D19 -0.31004 0.00087 0.00000 -0.21844 -0.22101 -0.53104 D20 0.04559 -0.00022 0.00000 0.02088 0.01980 0.06539 D21 -3.10458 0.00016 0.00000 0.00152 0.00100 -3.10358 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 2.71724 0.00094 0.00000 -0.26197 -0.26218 2.45506 D24 -0.31600 0.00087 0.00000 -0.21297 -0.21362 -0.52962 D25 0.31600 -0.00087 0.00000 0.21297 0.21362 0.52962 D26 -0.10835 0.00007 0.00000 -0.04900 -0.04856 -0.15691 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -2.71724 -0.00094 0.00000 0.26197 0.26218 -2.45506 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.10835 -0.00007 0.00000 0.04900 0.04856 0.15691 D31 -2.79901 -0.00082 0.00000 0.22667 0.22809 -2.57091 D32 0.31004 -0.00087 0.00000 0.21844 0.22101 0.53104 D33 -0.00447 -0.00011 0.00000 0.00672 0.00609 0.00162 D34 3.10458 -0.00016 0.00000 -0.00152 -0.00100 3.10358 D35 3.12855 0.00026 0.00000 -0.01265 -0.01271 3.11584 D36 -0.04559 0.00022 0.00000 -0.02088 -0.01980 -0.06539 D37 2.99766 0.00056 0.00000 -0.09106 -0.09232 2.90533 D38 -0.17596 -0.00036 0.00000 -0.08509 -0.07589 -0.25185 D39 3.05503 0.00050 0.00000 -0.01194 -0.01235 3.04268 D40 -0.11139 0.00062 0.00000 -0.08273 -0.08512 -0.19652 D41 2.99817 -0.00030 0.00000 -0.07676 -0.06869 2.92948 D42 -0.05402 0.00056 0.00000 -0.00361 -0.00515 -0.05917 Item Value Threshold Converged? Maximum Force 0.003760 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.170592 0.001800 NO RMS Displacement 0.055609 0.001200 NO Predicted change in Energy= 1.531509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.630790 0.071247 2.236151 2 6 0 -7.819263 1.166363 2.461753 3 6 0 -8.086237 2.147851 3.373345 4 6 0 -5.117024 -2.290524 -0.659813 5 6 0 -5.383998 -1.309036 0.251779 6 6 0 -4.572472 -0.213919 0.477381 7 1 0 -8.359169 -0.727616 1.582074 8 1 0 -6.902100 1.234305 1.911144 9 1 0 -6.301162 -1.376978 0.802388 10 1 0 -3.570669 -0.223801 0.090967 11 1 0 -4.844093 0.584943 1.131458 12 1 0 -9.632593 0.081129 2.622565 13 1 0 -7.438550 2.991587 3.497561 14 1 0 -8.971944 2.113068 3.977575 15 1 0 -4.231318 -2.255741 -1.264043 16 1 0 -5.764712 -3.134259 -0.784029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381576 0.000000 3 C 2.429410 1.365867 0.000000 4 C 5.129435 5.384824 6.691917 0.000000 5 C 4.047785 4.116078 5.384824 1.365867 0.000000 6 C 4.432215 4.047785 5.129435 2.429410 1.381576 7 H 1.067603 2.156963 3.398743 4.240311 3.310494 8 H 2.108720 1.071902 2.091597 4.713887 3.395101 9 H 3.095189 3.395101 4.713887 2.091597 1.071902 10 H 5.503971 5.060014 6.065402 2.688164 2.119377 11 H 3.977851 3.310494 4.240311 3.398743 2.156963 12 H 1.073790 2.119377 2.688164 6.065402 5.060014 13 H 3.397201 2.132904 1.070896 7.111535 5.766423 14 H 2.705176 2.126649 1.072744 7.467087 6.202072 15 H 6.084535 6.202072 7.467087 1.072744 2.126649 16 H 5.254632 5.766423 7.111535 1.070896 2.132904 6 7 8 9 10 6 C 0.000000 7 H 3.977851 0.000000 8 H 3.095189 2.465861 0.000000 9 H 2.108720 2.294553 2.899874 0.000000 10 H 1.073790 5.040532 4.066640 3.048201 0.000000 11 H 1.067603 3.779103 2.294553 2.465861 1.832567 12 H 5.503971 1.832567 3.048201 4.066640 6.576390 13 H 5.254632 4.283585 2.427454 5.257563 6.074875 14 H 6.084535 3.766086 3.053950 5.421744 7.052691 15 H 2.705176 5.241631 5.421744 3.053950 2.530076 16 H 3.397201 4.256945 5.257563 2.427454 3.748361 11 12 13 14 15 11 H 0.000000 12 H 5.040532 0.000000 13 H 4.256945 3.748361 0.000000 14 H 5.241631 2.530076 1.831257 0.000000 15 H 3.766086 7.052691 7.777766 8.308704 0.000000 16 H 4.283585 6.074875 7.658964 7.777766 1.831257 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029159 0.142583 0.879385 2 6 0 -1.217632 1.237700 1.104987 3 6 0 -1.484606 2.219187 2.016579 4 6 0 1.484606 -2.219187 -2.016579 5 6 0 1.217632 -1.237700 -1.104987 6 6 0 2.029159 -0.142583 -0.879385 7 1 0 -1.757538 -0.656280 0.225308 8 1 0 -0.300469 1.305642 0.554378 9 1 0 0.300469 -1.305642 -0.554378 10 1 0 3.030962 -0.152465 -1.265799 11 1 0 1.757538 0.656280 -0.225308 12 1 0 -3.030962 0.152465 1.265799 13 1 0 -0.836919 3.062923 2.140795 14 1 0 -2.370313 2.184404 2.620809 15 1 0 2.370313 -2.184404 -2.620809 16 1 0 0.836919 -3.062923 -2.140795 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1360303 0.9800518 0.8637725 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 189.4537051311 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) 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) = -231.454485027 A.U. after 11 cycles Convg = 0.9207D-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 -0.004152179 0.007799658 -0.006000200 2 6 0.001938783 -0.004062969 0.004835821 3 6 -0.001129773 0.002659222 -0.004463206 4 6 0.001129773 -0.002659222 0.004463206 5 6 -0.001938783 0.004062969 -0.004835821 6 6 0.004152179 -0.007799658 0.006000200 7 1 0.001004790 0.000030672 -0.001433540 8 1 0.001868538 -0.000783621 0.000072744 9 1 -0.001868538 0.000783621 -0.000072744 10 1 -0.001886289 0.006372263 -0.004452745 11 1 -0.001004790 -0.000030672 0.001433540 12 1 0.001886289 -0.006372263 0.004452745 13 1 0.000827705 -0.000642031 0.000918850 14 1 -0.000288340 0.000815060 0.000112588 15 1 0.000288340 -0.000815060 -0.000112588 16 1 -0.000827705 0.000642031 -0.000918850 ------------------------------------------------------------------- Cartesian Forces: Max 0.007799658 RMS 0.003290557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002436380 RMS 0.000912867 Search for a saddle point. Step number 42 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00051 0.00233 0.00378 0.00717 0.00755 Eigenvalues --- 0.00804 0.00937 0.01177 0.01546 0.01626 Eigenvalues --- 0.01917 0.02135 0.02407 0.03018 0.05365 Eigenvalues --- 0.12144 0.14344 0.14845 0.15408 0.15516 Eigenvalues --- 0.15808 0.15810 0.15837 0.15988 0.16005 Eigenvalues --- 0.16302 0.17468 0.20460 0.34381 0.34435 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34466 0.34595 0.34671 0.40530 0.45217 Eigenvalues --- 0.45922 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D11 D13 D8 R2 1 -0.43337 0.43337 -0.40711 0.40711 0.24471 D28 D23 D32 D19 D31 1 -0.17564 0.17564 -0.15739 0.15739 -0.15682 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02149 -0.00416 0.00003 -0.00051 2 R2 -0.46165 0.24471 0.00000 0.00233 3 R3 0.00298 -0.00115 0.00000 0.00378 4 R4 0.00223 -0.00051 0.00046 0.00717 5 R5 0.02921 -0.00193 0.00000 0.00755 6 R6 0.00128 -0.00348 -0.00317 0.00804 7 R7 0.22943 -0.03471 0.00000 0.00937 8 R8 0.00011 -0.00056 0.00000 0.01177 9 R9 0.00034 0.00001 -0.00059 0.01546 10 R10 0.02921 -0.00193 0.00000 0.01626 11 R11 0.00034 0.00001 0.00174 0.01917 12 R12 0.00011 -0.00056 0.00000 0.02135 13 R13 0.02149 -0.00416 -0.00090 0.02407 14 R14 0.00128 -0.00348 -0.00255 0.03018 15 R15 0.00223 -0.00051 -0.00239 0.05365 16 R16 0.00298 -0.00115 -0.00404 0.12144 17 A1 0.08946 -0.03713 0.00000 0.14344 18 A2 0.03304 -0.00277 0.00167 0.14845 19 A3 -0.04791 -0.00897 0.00136 0.15408 20 A4 -0.03760 0.03109 0.00000 0.15516 21 A5 -0.04093 0.04123 0.00000 0.15808 22 A6 -0.00434 0.01192 0.00015 0.15810 23 A7 0.02613 0.00096 0.00000 0.15837 24 A8 -0.01683 0.00625 0.00000 0.15988 25 A9 -0.00902 -0.00724 0.00039 0.16005 26 A10 -0.03391 0.01547 0.00000 0.16302 27 A11 -0.00685 -0.00385 -0.00199 0.17468 28 A12 0.01653 0.00485 0.00000 0.20460 29 A13 0.05382 -0.03641 0.00045 0.34381 30 A14 -0.04861 0.04332 0.00122 0.34435 31 A15 -0.00977 -0.00133 0.00000 0.34437 32 A16 -0.03391 0.01547 0.00000 0.34437 33 A17 -0.04861 0.04332 0.00020 0.34439 34 A18 0.05382 -0.03641 0.00000 0.34441 35 A19 0.01653 0.00485 0.00000 0.34441 36 A20 -0.00685 -0.00385 -0.00084 0.34466 37 A21 -0.00977 -0.00133 0.00000 0.34595 38 A22 0.02613 0.00096 0.00218 0.34671 39 A23 -0.00902 -0.00724 0.00202 0.40530 40 A24 -0.01683 0.00625 0.00000 0.45217 41 A25 0.08946 -0.03713 0.00320 0.45922 42 A26 -0.04093 0.04123 0.00000 0.47172 43 A27 -0.03760 0.03109 0.000001000.00000 44 A28 -0.04791 -0.00897 0.000001000.00000 45 A29 0.03304 -0.00277 0.000001000.00000 46 A30 -0.00434 0.01192 0.000001000.00000 47 D1 0.05984 -0.04852 0.000001000.00000 48 D2 0.06826 -0.04938 0.000001000.00000 49 D3 -0.09017 -0.02426 0.000001000.00000 50 D4 -0.08175 -0.02512 0.000001000.00000 51 D5 0.06068 -0.02674 0.000001000.00000 52 D6 0.06909 -0.02760 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.10486 0.40711 0.000001000.00000 55 D9 0.14804 -0.02626 0.000001000.00000 56 D10 -0.14804 0.02626 0.000001000.00000 57 D11 -0.25290 0.43337 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.10486 -0.40711 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.25290 -0.43337 0.000001000.00000 62 D16 -0.22004 0.15682 0.000001000.00000 63 D17 0.01829 0.01028 0.000001000.00000 64 D18 0.01404 -0.00441 0.000001000.00000 65 D19 -0.22826 0.15739 0.000001000.00000 66 D20 0.01006 0.01086 0.000001000.00000 67 D21 0.00581 -0.00384 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.25441 0.17564 0.000001000.00000 70 D24 -0.21878 0.13227 0.000001000.00000 71 D25 0.21878 -0.13227 0.000001000.00000 72 D26 -0.03563 0.04338 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.25441 -0.17564 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.03563 -0.04338 0.000001000.00000 77 D31 0.22004 -0.15682 0.000001000.00000 78 D32 0.22826 -0.15739 0.000001000.00000 79 D33 -0.01404 0.00441 0.000001000.00000 80 D34 -0.00581 0.00384 0.000001000.00000 81 D35 -0.01829 -0.01028 0.000001000.00000 82 D36 -0.01006 -0.01086 0.000001000.00000 83 D37 -0.05984 0.04852 0.000001000.00000 84 D38 -0.06068 0.02674 0.000001000.00000 85 D39 0.09017 0.02426 0.000001000.00000 86 D40 -0.06826 0.04938 0.000001000.00000 87 D41 -0.06909 0.02760 0.000001000.00000 88 D42 0.08175 0.02512 0.000001000.00000 RFO step: Lambda0=1.312508723D-06 Lambda=-1.79073189D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04464351 RMS(Int)= 0.00540355 Iteration 2 RMS(Cart)= 0.00281748 RMS(Int)= 0.00060651 Iteration 3 RMS(Cart)= 0.00001434 RMS(Int)= 0.00060534 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00060534 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61080 0.00225 0.00000 0.00373 0.00380 2.61460 R2 8.37567 -0.00244 0.00000 -0.21850 -0.21867 8.15700 R3 2.01748 0.00111 0.00000 0.00285 0.00285 2.02032 R4 2.02917 -0.00022 0.00000 -0.00016 -0.00016 2.02901 R5 2.58112 0.00097 0.00000 0.00374 0.00364 2.58475 R6 2.02560 0.00151 0.00000 0.00701 0.00701 2.03261 R7 12.64589 -0.00115 0.00000 -0.03130 -0.03118 12.61471 R8 2.02370 0.00010 0.00000 0.00084 0.00084 2.02454 R9 2.02719 0.00028 0.00000 0.00036 0.00036 2.02756 R10 2.58112 0.00097 0.00000 0.00374 0.00364 2.58475 R11 2.02719 0.00028 0.00000 0.00036 0.00036 2.02756 R12 2.02370 0.00010 0.00000 0.00084 0.00084 2.02454 R13 2.61080 0.00225 0.00000 0.00373 0.00380 2.61460 R14 2.02560 0.00151 0.00000 0.00701 0.00701 2.03261 R15 2.02917 -0.00022 0.00000 -0.00016 -0.00016 2.02901 R16 2.01748 0.00111 0.00000 0.00285 0.00285 2.02032 A1 1.13510 -0.00055 0.00000 0.01557 0.01613 1.15123 A2 2.14567 -0.00172 0.00000 -0.00167 -0.00239 2.14328 A3 2.07368 0.00234 0.00000 0.02167 0.02154 2.09522 A4 1.01900 -0.00119 0.00000 -0.02441 -0.02411 0.99489 A5 3.07298 -0.00181 0.00000 -0.03690 -0.03706 3.03592 A6 2.05412 -0.00062 0.00000 -0.01252 -0.01300 2.04112 A7 2.16973 0.00003 0.00000 0.00889 0.00862 2.17835 A8 2.05891 -0.00025 0.00000 -0.01212 -0.01199 2.04692 A9 2.05390 0.00022 0.00000 0.00338 0.00351 2.05740 A10 0.26320 -0.00040 0.00000 -0.02509 -0.02450 0.23870 A11 2.12393 -0.00042 0.00000 0.00453 0.00402 2.12794 A12 2.11064 0.00074 0.00000 -0.00461 -0.00431 2.10633 A13 1.90087 -0.00028 0.00000 0.01594 0.01634 1.91720 A14 2.32445 0.00057 0.00000 -0.01487 -0.01541 2.30903 A15 2.04831 -0.00031 0.00000 0.00058 0.00059 2.04890 A16 0.26320 -0.00040 0.00000 -0.02509 -0.02450 0.23870 A17 2.32445 0.00057 0.00000 -0.01487 -0.01541 2.30903 A18 1.90087 -0.00028 0.00000 0.01594 0.01634 1.91720 A19 2.11064 0.00074 0.00000 -0.00461 -0.00431 2.10633 A20 2.12393 -0.00042 0.00000 0.00453 0.00402 2.12794 A21 2.04831 -0.00031 0.00000 0.00058 0.00059 2.04890 A22 2.16973 0.00003 0.00000 0.00889 0.00862 2.17835 A23 2.05390 0.00022 0.00000 0.00338 0.00351 2.05740 A24 2.05891 -0.00025 0.00000 -0.01212 -0.01199 2.04692 A25 1.13510 -0.00055 0.00000 0.01557 0.01613 1.15123 A26 3.07298 -0.00181 0.00000 -0.03690 -0.03706 3.03592 A27 1.01900 -0.00119 0.00000 -0.02441 -0.02411 0.99489 A28 2.07368 0.00234 0.00000 0.02167 0.02154 2.09522 A29 2.14567 -0.00172 0.00000 -0.00167 -0.00239 2.14328 A30 2.05412 -0.00062 0.00000 -0.01252 -0.01300 2.04112 D1 -2.90533 -0.00065 0.00000 -0.04188 -0.04027 -2.94561 D2 0.19652 -0.00072 0.00000 -0.03724 -0.03567 0.16084 D3 -3.04268 -0.00036 0.00000 0.01805 0.01832 -3.02436 D4 0.05917 -0.00043 0.00000 0.02268 0.02292 0.08209 D5 0.25185 -0.00026 0.00000 -0.03943 -0.04112 0.21074 D6 -2.92948 -0.00033 0.00000 -0.03479 -0.03651 -2.96599 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.20066 -0.00051 0.00000 -0.07970 -0.07927 0.12138 D9 0.13534 -0.00004 0.00000 -0.05685 -0.05641 0.07893 D10 -0.13534 0.00004 0.00000 0.05685 0.05641 -0.07893 D11 -3.07628 -0.00047 0.00000 -0.02285 -0.02286 -3.09914 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -0.20066 0.00051 0.00000 0.07970 0.07927 -0.12138 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.07628 0.00047 0.00000 0.02285 0.02286 3.09914 D16 2.57091 0.00107 0.00000 0.06240 0.06275 2.63366 D17 -3.11584 -0.00056 0.00000 -0.01509 -0.01467 -3.13051 D18 -0.00162 0.00014 0.00000 0.00749 0.00681 0.00519 D19 -0.53104 0.00116 0.00000 0.05810 0.05844 -0.47260 D20 0.06539 -0.00047 0.00000 -0.01939 -0.01897 0.04642 D21 -3.10358 0.00022 0.00000 0.00319 0.00250 -3.10107 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 2.45506 0.00113 0.00000 0.07952 0.07910 2.53416 D24 -0.52962 0.00131 0.00000 0.06526 0.06554 -0.46408 D25 0.52962 -0.00131 0.00000 -0.06526 -0.06554 0.46408 D26 -0.15691 -0.00018 0.00000 0.01426 0.01356 -0.14335 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -2.45506 -0.00113 0.00000 -0.07952 -0.07910 -2.53416 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.15691 0.00018 0.00000 -0.01426 -0.01356 0.14335 D31 -2.57091 -0.00107 0.00000 -0.06240 -0.06275 -2.63366 D32 0.53104 -0.00116 0.00000 -0.05810 -0.05844 0.47260 D33 0.00162 -0.00014 0.00000 -0.00749 -0.00681 -0.00519 D34 3.10358 -0.00022 0.00000 -0.00319 -0.00250 3.10107 D35 3.11584 0.00056 0.00000 0.01509 0.01467 3.13051 D36 -0.06539 0.00047 0.00000 0.01939 0.01897 -0.04642 D37 2.90533 0.00065 0.00000 0.04188 0.04027 2.94561 D38 -0.25185 0.00026 0.00000 0.03943 0.04112 -0.21074 D39 3.04268 0.00036 0.00000 -0.01805 -0.01832 3.02436 D40 -0.19652 0.00072 0.00000 0.03724 0.03567 -0.16084 D41 2.92948 0.00033 0.00000 0.03479 0.03651 2.96599 D42 -0.05917 0.00043 0.00000 -0.02268 -0.02292 -0.08209 Item Value Threshold Converged? Maximum Force 0.002436 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.168969 0.001800 NO RMS Displacement 0.046648 0.001200 NO Predicted change in Energy=-1.018255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.578147 0.064314 2.212937 2 6 0 -7.777422 1.163805 2.466454 3 6 0 -8.073029 2.155398 3.360999 4 6 0 -5.130233 -2.298071 -0.647467 5 6 0 -5.425840 -1.306477 0.247078 6 6 0 -4.625115 -0.206987 0.500595 7 1 0 -8.269754 -0.744369 1.585306 8 1 0 -6.840370 1.222760 1.941671 9 1 0 -6.362892 -1.365432 0.771861 10 1 0 -3.617428 -0.179092 0.130955 11 1 0 -4.933508 0.601696 1.128226 12 1 0 -9.585833 0.036420 2.582577 13 1 0 -7.422666 2.992944 3.513683 14 1 0 -8.978144 2.121926 3.936183 15 1 0 -4.225118 -2.264598 -1.222651 16 1 0 -5.780596 -3.135617 -0.800151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383586 0.000000 3 C 2.438405 1.367791 0.000000 4 C 5.064670 5.356182 6.675420 0.000000 5 C 3.959887 4.069135 5.356182 1.367791 0.000000 6 C 4.316501 3.959887 5.064670 2.438405 1.383586 7 H 1.069110 2.158689 3.405941 4.154017 3.192909 8 H 2.106051 1.075611 2.098513 4.693021 3.357019 9 H 3.004701 3.357019 4.693021 2.098513 1.075611 10 H 5.385408 4.956155 5.977910 2.717460 2.134206 11 H 3.840413 3.192909 4.154017 3.405941 2.158689 12 H 1.073706 2.134206 2.717460 5.977910 4.956155 13 H 3.406457 2.137356 1.071339 7.110925 5.756999 14 H 2.713547 2.125990 1.072936 7.439935 6.162979 15 H 6.014646 6.162979 7.439935 1.072936 2.125990 16 H 5.210043 5.756999 7.110925 1.071339 2.137356 6 7 8 9 10 6 C 0.000000 7 H 3.840413 0.000000 8 H 3.004701 2.457586 0.000000 9 H 2.106051 2.164148 2.880134 0.000000 10 H 1.073706 4.907016 3.953635 3.058715 0.000000 11 H 1.069110 3.626480 2.164148 2.457586 1.826539 12 H 5.385408 1.826539 3.058715 3.953635 6.455909 13 H 5.210043 4.289954 2.438000 5.257009 5.998708 14 H 6.014646 3.774134 3.058866 5.386478 6.965036 15 H 2.713547 5.153135 5.386478 3.058866 2.559467 16 H 3.406457 4.195757 5.257009 2.438000 3.779853 11 12 13 14 15 11 H 0.000000 12 H 4.907016 0.000000 13 H 4.195757 3.779853 0.000000 14 H 5.153135 2.559467 1.832128 0.000000 15 H 3.774134 6.965036 7.765238 8.273235 0.000000 16 H 4.289954 5.998708 7.672341 7.765238 1.832128 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.976516 0.135651 0.856171 2 6 0 -1.175791 1.235141 1.109688 3 6 0 -1.471398 2.226734 2.004233 4 6 0 1.471398 -2.226734 -2.004233 5 6 0 1.175791 -1.235141 -1.109688 6 6 0 1.976516 -0.135651 -0.856171 7 1 0 -1.668123 -0.673032 0.228540 8 1 0 -0.238739 1.294096 0.584905 9 1 0 0.238739 -1.294096 -0.584905 10 1 0 2.984202 -0.107756 -1.225811 11 1 0 1.668123 0.673032 -0.228540 12 1 0 -2.984202 0.107756 1.225811 13 1 0 -0.821035 3.064280 2.156917 14 1 0 -2.376513 2.193262 2.579417 15 1 0 2.376513 -2.193262 -2.579417 16 1 0 0.821035 -3.064280 -2.156917 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3193822 0.9989462 0.8804773 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 190.1283437342 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.455869122 A.U. after 11 cycles Convg = 0.3961D-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 -0.002012877 0.005093200 -0.004123871 2 6 0.002039834 -0.003294559 0.003021387 3 6 -0.000698010 -0.000737883 -0.004910553 4 6 0.000698010 0.000737883 0.004910553 5 6 -0.002039834 0.003294559 -0.003021387 6 6 0.002012877 -0.005093200 0.004123871 7 1 0.000698739 0.001899670 -0.001153749 8 1 -0.000995556 0.000014001 0.002251512 9 1 0.000995556 -0.000014001 -0.002251512 10 1 -0.001862342 0.003444411 -0.004008572 11 1 -0.000698739 -0.001899670 0.001153749 12 1 0.001862342 -0.003444411 0.004008572 13 1 0.000430930 -0.000867391 0.000127590 14 1 -0.000278625 0.001206721 -0.000028870 15 1 0.000278625 -0.001206721 0.000028870 16 1 -0.000430930 0.000867391 -0.000127590 ------------------------------------------------------------------- Cartesian Forces: Max 0.005093200 RMS 0.002429561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002341705 RMS 0.000840952 Search for a saddle point. Step number 43 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00066 0.00188 0.00236 0.00391 0.00751 Eigenvalues --- 0.00884 0.00919 0.01145 0.01522 0.01608 Eigenvalues --- 0.01842 0.02134 0.02388 0.03004 0.05239 Eigenvalues --- 0.12455 0.14836 0.15261 0.15570 0.15734 Eigenvalues --- 0.15873 0.15897 0.15931 0.15991 0.16019 Eigenvalues --- 0.16387 0.17700 0.20655 0.34382 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34470 0.34595 0.34689 0.40431 0.45217 Eigenvalues --- 0.45970 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D11 D13 D8 R2 1 -0.45781 0.45781 -0.44053 0.44053 0.31584 D32 D19 D16 D31 D25 1 -0.10118 0.10118 0.08611 -0.08611 -0.07649 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02163 0.00088 -0.00114 -0.00066 2 R2 -0.45145 0.31584 0.00308 0.00188 3 R3 0.00283 0.00148 0.00000 0.00236 4 R4 0.00220 0.00009 0.00000 0.00391 5 R5 0.02990 0.00318 0.00000 0.00751 6 R6 0.00102 0.00241 -0.00063 0.00884 7 R7 0.23404 -0.05034 0.00000 0.00919 8 R8 0.00004 0.00084 0.00000 0.01145 9 R9 0.00029 -0.00048 -0.00034 0.01522 10 R10 0.02990 0.00318 0.00000 0.01608 11 R11 0.00029 -0.00048 -0.00112 0.01842 12 R12 0.00004 0.00084 0.00000 0.02134 13 R13 0.02163 0.00088 -0.00095 0.02388 14 R14 0.00102 0.00241 -0.00068 0.03004 15 R15 0.00220 0.00009 -0.00172 0.05239 16 R16 0.00283 0.00148 -0.00179 0.12455 17 A1 0.08905 -0.04673 0.00281 0.14836 18 A2 0.03663 0.00184 0.00000 0.15261 19 A3 -0.04214 -0.01193 0.00138 0.15570 20 A4 -0.04159 0.04735 0.00000 0.15734 21 A5 -0.04587 0.05315 0.00036 0.15873 22 A6 -0.00532 0.00769 0.00000 0.15897 23 A7 0.02939 0.00005 0.00000 0.15931 24 A8 -0.01821 0.00417 0.00000 0.15991 25 A9 -0.01086 -0.00466 0.00230 0.16019 26 A10 -0.03389 0.03333 0.00000 0.16387 27 A11 -0.00526 -0.00607 -0.00183 0.17700 28 A12 0.01431 0.01014 0.00000 0.20655 29 A13 0.05061 -0.04433 -0.00050 0.34382 30 A14 -0.04568 0.04732 0.00021 0.34434 31 A15 -0.00907 -0.00403 0.00000 0.34437 32 A16 -0.03389 0.03333 0.00000 0.34437 33 A17 -0.04568 0.04732 0.00002 0.34439 34 A18 0.05061 -0.04433 0.00000 0.34441 35 A19 0.01431 0.01014 0.00000 0.34441 36 A20 -0.00526 -0.00607 0.00137 0.34470 37 A21 -0.00907 -0.00403 0.00000 0.34595 38 A22 0.02939 0.00005 -0.00229 0.34689 39 A23 -0.01086 -0.00466 -0.00368 0.40431 40 A24 -0.01821 0.00417 0.00000 0.45217 41 A25 0.08905 -0.04673 -0.00163 0.45970 42 A26 -0.04587 0.05315 0.00000 0.47172 43 A27 -0.04159 0.04735 0.000001000.00000 44 A28 -0.04214 -0.01193 0.000001000.00000 45 A29 0.03663 0.00184 0.000001000.00000 46 A30 -0.00532 0.00769 0.000001000.00000 47 D1 0.05824 -0.00786 0.000001000.00000 48 D2 0.06890 -0.02302 0.000001000.00000 49 D3 -0.09015 0.00686 0.000001000.00000 50 D4 -0.07949 -0.00830 0.000001000.00000 51 D5 0.05168 0.03793 0.000001000.00000 52 D6 0.06235 0.02277 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.10400 0.44053 0.000001000.00000 55 D9 0.14899 -0.01728 0.000001000.00000 56 D10 -0.14899 0.01728 0.000001000.00000 57 D11 -0.25299 0.45781 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.10400 -0.44053 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.25299 -0.45781 0.000001000.00000 62 D16 -0.22179 0.08611 0.000001000.00000 63 D17 0.01939 0.00579 0.000001000.00000 64 D18 0.01522 0.01242 0.000001000.00000 65 D19 -0.23238 0.10118 0.000001000.00000 66 D20 0.00879 0.02087 0.000001000.00000 67 D21 0.00463 0.02749 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.25759 0.06516 0.000001000.00000 70 D24 -0.22210 0.07649 0.000001000.00000 71 D25 0.22210 -0.07649 0.000001000.00000 72 D26 -0.03549 -0.01133 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.25759 -0.06516 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.03549 0.01133 0.000001000.00000 77 D31 0.22179 -0.08611 0.000001000.00000 78 D32 0.23238 -0.10118 0.000001000.00000 79 D33 -0.01522 -0.01242 0.000001000.00000 80 D34 -0.00463 -0.02749 0.000001000.00000 81 D35 -0.01939 -0.00579 0.000001000.00000 82 D36 -0.00879 -0.02087 0.000001000.00000 83 D37 -0.05824 0.00786 0.000001000.00000 84 D38 -0.05168 -0.03793 0.000001000.00000 85 D39 0.09015 -0.00686 0.000001000.00000 86 D40 -0.06890 0.02302 0.000001000.00000 87 D41 -0.06235 -0.02277 0.000001000.00000 88 D42 0.07949 0.00830 0.000001000.00000 RFO step: Lambda0=8.560444831D-04 Lambda=-2.54409171D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04536214 RMS(Int)= 0.03195212 Iteration 2 RMS(Cart)= 0.01121945 RMS(Int)= 0.00187972 Iteration 3 RMS(Cart)= 0.00025294 RMS(Int)= 0.00185220 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00185220 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00185220 ClnCor: largest displacement from symmetrization is 2.68D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61460 -0.00133 0.00000 -0.01164 -0.01047 2.60413 R2 8.15700 -0.00114 0.00000 0.01663 0.01669 8.17369 R3 2.02032 -0.00056 0.00000 -0.00537 -0.00537 2.01495 R4 2.02901 -0.00028 0.00000 -0.00140 -0.00140 2.02761 R5 2.58475 -0.00234 0.00000 -0.01090 -0.01005 2.57470 R6 2.03261 -0.00197 0.00000 -0.01208 -0.01208 2.02053 R7 12.61471 -0.00100 0.00000 -0.01866 -0.01953 12.59519 R8 2.02454 -0.00040 0.00000 -0.00245 -0.00245 2.02209 R9 2.02756 0.00018 0.00000 0.00055 0.00055 2.02810 R10 2.58475 -0.00234 0.00000 -0.01090 -0.01005 2.57470 R11 2.02756 0.00018 0.00000 0.00055 0.00055 2.02810 R12 2.02454 -0.00040 0.00000 -0.00245 -0.00245 2.02209 R13 2.61460 -0.00133 0.00000 -0.01164 -0.01047 2.60413 R14 2.03261 -0.00197 0.00000 -0.01208 -0.01208 2.02053 R15 2.02901 -0.00028 0.00000 -0.00140 -0.00140 2.02761 R16 2.02032 -0.00056 0.00000 -0.00537 -0.00537 2.01495 A1 1.15123 0.00074 0.00000 -0.00831 -0.00697 1.14426 A2 2.14328 -0.00102 0.00000 -0.01063 -0.00967 2.13361 A3 2.09522 0.00050 0.00000 -0.00024 -0.00345 2.09176 A4 0.99489 -0.00175 0.00000 -0.00640 -0.00527 0.98962 A5 3.03592 -0.00124 0.00000 0.00463 0.00195 3.03787 A6 2.04112 0.00050 0.00000 0.01250 0.01451 2.05563 A7 2.17835 -0.00055 0.00000 0.00132 -0.00145 2.17690 A8 2.04692 0.00113 0.00000 0.00790 0.00934 2.05626 A9 2.05740 -0.00058 0.00000 -0.00905 -0.00778 2.04963 A10 0.23870 -0.00056 0.00000 -0.01822 -0.01365 0.22504 A11 2.12794 -0.00088 0.00000 -0.00555 -0.00755 2.12039 A12 2.10633 0.00114 0.00000 0.00413 0.00698 2.11331 A13 1.91720 -0.00048 0.00000 -0.01497 -0.01428 1.90292 A14 2.30903 0.00076 0.00000 0.02547 0.02156 2.33059 A15 2.04890 -0.00026 0.00000 0.00130 0.00015 2.04905 A16 0.23870 -0.00056 0.00000 -0.01822 -0.01365 0.22504 A17 2.30903 0.00076 0.00000 0.02547 0.02156 2.33059 A18 1.91720 -0.00048 0.00000 -0.01497 -0.01428 1.90292 A19 2.10633 0.00114 0.00000 0.00413 0.00698 2.11331 A20 2.12794 -0.00088 0.00000 -0.00555 -0.00755 2.12039 A21 2.04890 -0.00026 0.00000 0.00130 0.00015 2.04905 A22 2.17835 -0.00055 0.00000 0.00132 -0.00145 2.17690 A23 2.05740 -0.00058 0.00000 -0.00905 -0.00778 2.04963 A24 2.04692 0.00113 0.00000 0.00790 0.00934 2.05626 A25 1.15123 0.00074 0.00000 -0.00831 -0.00697 1.14426 A26 3.03592 -0.00124 0.00000 0.00463 0.00195 3.03787 A27 0.99489 -0.00175 0.00000 -0.00640 -0.00527 0.98962 A28 2.09522 0.00050 0.00000 -0.00024 -0.00345 2.09176 A29 2.14328 -0.00102 0.00000 -0.01063 -0.00967 2.13361 A30 2.04112 0.00050 0.00000 0.01250 0.01451 2.05563 D1 -2.94561 -0.00076 0.00000 -0.10411 -0.09979 -3.04540 D2 0.16084 -0.00069 0.00000 -0.09887 -0.09599 0.06485 D3 -3.02436 -0.00093 0.00000 -0.04727 -0.04520 -3.06957 D4 0.08209 -0.00085 0.00000 -0.04203 -0.04141 0.04069 D5 0.21074 -0.00063 0.00000 -0.06919 -0.06631 0.14443 D6 -2.96599 -0.00056 0.00000 -0.06395 -0.06251 -3.02851 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.12138 -0.00037 0.00000 0.29396 0.29442 0.41580 D9 0.07893 0.00031 0.00000 -0.05609 -0.05448 0.02445 D10 -0.07893 -0.00031 0.00000 0.05609 0.05448 -0.02445 D11 -3.09914 -0.00068 0.00000 0.35005 0.34890 -2.75024 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.12138 0.00037 0.00000 -0.29396 -0.29442 -0.41580 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.09914 0.00068 0.00000 -0.35005 -0.34890 2.75024 D16 2.63366 0.00070 0.00000 0.25031 0.25083 2.88449 D17 -3.13051 -0.00031 0.00000 0.00691 0.00727 -3.12324 D18 0.00519 0.00001 0.00000 -0.01913 -0.01945 -0.01427 D19 -0.47260 0.00060 0.00000 0.24473 0.24673 -0.22587 D20 0.04642 -0.00041 0.00000 0.00133 0.00317 0.04959 D21 -3.10107 -0.00010 0.00000 -0.02471 -0.02355 -3.12463 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 2.53416 0.00085 0.00000 0.31798 0.31942 2.85357 D24 -0.46408 0.00070 0.00000 0.21424 0.21621 -0.24787 D25 0.46408 -0.00070 0.00000 -0.21424 -0.21621 0.24787 D26 -0.14335 0.00015 0.00000 0.10374 0.10321 -0.04015 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -2.53416 -0.00085 0.00000 -0.31798 -0.31942 -2.85357 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.14335 -0.00015 0.00000 -0.10374 -0.10321 0.04015 D31 -2.63366 -0.00070 0.00000 -0.25031 -0.25083 -2.88449 D32 0.47260 -0.00060 0.00000 -0.24473 -0.24673 0.22587 D33 -0.00519 -0.00001 0.00000 0.01913 0.01945 0.01427 D34 3.10107 0.00010 0.00000 0.02471 0.02355 3.12463 D35 3.13051 0.00031 0.00000 -0.00691 -0.00727 3.12324 D36 -0.04642 0.00041 0.00000 -0.00133 -0.00317 -0.04959 D37 2.94561 0.00076 0.00000 0.10411 0.09979 3.04540 D38 -0.21074 0.00063 0.00000 0.06919 0.06631 -0.14443 D39 3.02436 0.00093 0.00000 0.04727 0.04520 3.06957 D40 -0.16084 0.00069 0.00000 0.09887 0.09599 -0.06485 D41 2.96599 0.00056 0.00000 0.06395 0.06251 3.02851 D42 -0.08209 0.00085 0.00000 0.04203 0.04141 -0.04069 Item Value Threshold Converged? Maximum Force 0.002342 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.209389 0.001800 NO RMS Displacement 0.055763 0.001200 NO Predicted change in Energy=-1.231643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.571974 0.050327 2.239981 2 6 0 -7.757638 1.128189 2.512166 3 6 0 -8.078663 2.150558 3.353615 4 6 0 -5.124598 -2.293231 -0.640083 5 6 0 -5.445624 -1.270862 0.201366 6 6 0 -4.631288 -0.193000 0.473551 7 1 0 -8.255455 -0.760740 1.624424 8 1 0 -6.792601 1.153040 2.052474 9 1 0 -6.410660 -1.295713 0.661058 10 1 0 -3.619908 -0.183895 0.115383 11 1 0 -4.947807 0.618067 1.089108 12 1 0 -9.583354 0.041222 2.598149 13 1 0 -7.412226 2.972079 3.514727 14 1 0 -9.025445 2.176275 3.858350 15 1 0 -4.177816 -2.318948 -1.144818 16 1 0 -5.791036 -3.114751 -0.801195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378047 0.000000 3 C 2.427860 1.362472 0.000000 4 C 5.066697 5.345623 6.665086 0.000000 5 C 3.959237 4.054708 5.345623 1.362472 0.000000 6 C 4.325330 3.959237 5.066697 2.427860 1.378047 7 H 1.066266 2.145684 3.390724 4.156775 3.190685 8 H 2.101737 1.069219 2.083738 4.680692 3.334105 9 H 2.996013 3.334105 4.680692 2.083738 1.069219 10 H 5.393675 4.958523 5.984673 2.698911 2.126530 11 H 3.844661 3.190685 4.156775 3.390724 2.145684 12 H 1.072967 2.126530 2.698911 5.984673 4.958523 13 H 3.392141 2.127056 1.070043 7.086548 5.731355 14 H 2.710057 2.125566 1.073227 7.445064 6.170204 15 H 6.031496 6.170204 7.445064 1.073227 2.125566 16 H 5.196161 5.731355 7.086548 1.070043 2.127056 6 7 8 9 10 6 C 0.000000 7 H 3.844661 0.000000 8 H 2.996013 2.446573 0.000000 9 H 2.101737 2.148846 2.842237 0.000000 10 H 1.072967 4.908997 3.950405 3.053228 0.000000 11 H 1.066266 3.623286 2.148846 2.446573 1.831557 12 H 5.393675 1.831557 3.053228 3.950405 6.463551 13 H 5.196161 4.268280 2.414750 5.230737 5.991443 14 H 6.031496 3.769532 3.048572 5.395784 6.985703 15 H 2.710057 5.169511 5.395784 3.048572 2.541224 16 H 3.392141 4.183104 5.230737 2.414750 3.760828 11 12 13 14 15 11 H 0.000000 12 H 4.908997 0.000000 13 H 4.183104 3.760828 0.000000 14 H 5.169511 2.541224 1.831354 0.000000 15 H 3.769532 6.985703 7.756786 8.290852 0.000000 16 H 4.268280 5.991443 7.635767 7.756786 1.831354 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.970343 0.121663 0.883215 2 6 0 -1.156007 1.199525 1.155400 3 6 0 -1.477033 2.221894 1.996849 4 6 0 1.477033 -2.221894 -1.996849 5 6 0 1.156007 -1.199525 -1.155400 6 6 0 1.970343 -0.121663 -0.883215 7 1 0 -1.653824 -0.689404 0.267658 8 1 0 -0.190970 1.224377 0.695708 9 1 0 0.190970 -1.224377 -0.695708 10 1 0 2.981723 -0.112559 -1.241383 11 1 0 1.653824 0.689404 -0.267658 12 1 0 -2.981723 0.112559 1.241383 13 1 0 -0.810595 3.043415 2.157961 14 1 0 -2.423815 2.247612 2.501584 15 1 0 2.423815 -2.247612 -2.501584 16 1 0 0.810595 -3.043415 -2.157961 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3895414 1.0009288 0.8818599 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 190.6512913229 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) 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) = -231.456960848 A.U. after 11 cycles Convg = 0.8769D-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 -0.002213104 0.003046547 -0.003827553 2 6 0.000627224 -0.003087486 0.003434825 3 6 -0.001988793 0.004334741 -0.001916437 4 6 0.001988793 -0.004334741 0.001916437 5 6 -0.000627224 0.003087486 -0.003434825 6 6 0.002213104 -0.003046547 0.003827553 7 1 0.000100467 -0.001012963 -0.001223369 8 1 0.002778344 -0.000587754 -0.000814987 9 1 -0.002778344 0.000587754 0.000814987 10 1 -0.000693279 0.003631287 -0.002103531 11 1 -0.000100467 0.001012963 0.001223369 12 1 0.000693279 -0.003631287 0.002103531 13 1 0.000725808 0.000229879 0.001170762 14 1 0.000373688 0.000441015 0.000511187 15 1 -0.000373688 -0.000441015 -0.000511187 16 1 -0.000725808 -0.000229879 -0.001170762 ------------------------------------------------------------------- Cartesian Forces: Max 0.004334741 RMS 0.002129853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003821874 RMS 0.001081225 Search for a saddle point. Step number 44 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00102 0.00239 0.00260 0.00390 0.00736 Eigenvalues --- 0.00867 0.00889 0.01110 0.01515 0.01575 Eigenvalues --- 0.01848 0.02135 0.02367 0.03079 0.05113 Eigenvalues --- 0.10432 0.14033 0.14872 0.15719 0.15949 Eigenvalues --- 0.15963 0.15972 0.15991 0.15995 0.16064 Eigenvalues --- 0.19327 0.20488 0.20736 0.34383 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34473 0.34595 0.34702 0.40719 0.45217 Eigenvalues --- 0.46124 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D15 D8 D13 R2 1 0.47111 -0.47111 0.43265 -0.43265 0.23453 D19 D32 D24 D25 D16 1 0.11928 -0.11928 0.10703 -0.10703 0.10343 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02585 0.00633 0.00002 -0.00102 2 R2 -0.42547 0.23453 0.00000 0.00239 3 R3 0.00236 0.00439 0.00151 0.00260 4 R4 0.00175 0.00020 0.00000 0.00390 5 R5 0.03313 0.00881 0.00000 0.00736 6 R6 0.00090 0.00756 -0.00103 0.00867 7 R7 0.28156 -0.07855 0.00000 0.00889 8 R8 -0.00036 0.00261 0.00000 0.01110 9 R9 -0.00015 -0.00078 -0.00051 0.01515 10 R10 0.03313 0.00881 0.00000 0.01575 11 R11 -0.00015 -0.00078 -0.00066 0.01848 12 R12 -0.00036 0.00261 0.00000 0.02135 13 R13 0.02585 0.00633 0.00050 0.02367 14 R14 0.00090 0.00756 -0.00127 0.03079 15 R15 0.00175 0.00020 -0.00093 0.05113 16 R16 0.00236 0.00439 -0.00058 0.10432 17 A1 0.08765 -0.04406 0.00000 0.14033 18 A2 0.04267 0.00002 0.00068 0.14872 19 A3 -0.06355 -0.00211 0.00040 0.15719 20 A4 -0.04174 0.04323 0.00000 0.15949 21 A5 -0.02131 0.02995 -0.00088 0.15963 22 A6 0.01233 0.00233 0.00000 0.15972 23 A7 0.01511 0.00537 0.00000 0.15991 24 A8 -0.01117 -0.00030 0.00000 0.15995 25 A9 -0.00363 -0.00549 -0.00087 0.16064 26 A10 -0.05044 0.03095 0.00000 0.19327 27 A11 -0.01119 -0.00315 0.00196 0.20488 28 A12 0.01825 0.01060 0.00000 0.20736 29 A13 0.05080 -0.03951 0.00118 0.34383 30 A14 -0.04484 0.04495 0.00063 0.34434 31 A15 -0.00725 -0.00632 0.00000 0.34437 32 A16 -0.05044 0.03095 0.00000 0.34437 33 A17 -0.04484 0.04495 -0.00014 0.34439 34 A18 0.05080 -0.03951 0.00000 0.34441 35 A19 0.01825 0.01060 0.00000 0.34441 36 A20 -0.01119 -0.00315 -0.00202 0.34473 37 A21 -0.00725 -0.00632 0.00000 0.34595 38 A22 0.01511 0.00537 0.00378 0.34702 39 A23 -0.00363 -0.00549 0.00696 0.40719 40 A24 -0.01117 -0.00030 0.00000 0.45217 41 A25 0.08765 -0.04406 0.00459 0.46124 42 A26 -0.02131 0.02995 0.00000 0.47172 43 A27 -0.04174 0.04323 0.000001000.00000 44 A28 -0.06355 -0.00211 0.000001000.00000 45 A29 0.04267 0.00002 0.000001000.00000 46 A30 0.01233 0.00233 0.000001000.00000 47 D1 0.06101 -0.02635 0.000001000.00000 48 D2 0.07297 -0.04235 0.000001000.00000 49 D3 -0.08437 0.01097 0.000001000.00000 50 D4 -0.07241 -0.00503 0.000001000.00000 51 D5 0.05744 0.00700 0.000001000.00000 52 D6 0.06940 -0.00900 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.10698 0.43265 0.000001000.00000 55 D9 0.14712 -0.03846 0.000001000.00000 56 D10 -0.14712 0.03846 0.000001000.00000 57 D11 -0.25411 0.47111 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.10698 -0.43265 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.25411 -0.47111 0.000001000.00000 62 D16 -0.21510 0.10343 0.000001000.00000 63 D17 0.02355 -0.01280 0.000001000.00000 64 D18 0.01658 0.02921 0.000001000.00000 65 D19 -0.22689 0.11928 0.000001000.00000 66 D20 0.01176 0.00306 0.000001000.00000 67 D21 0.00479 0.04507 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.26117 0.07800 0.000001000.00000 70 D24 -0.21985 0.10703 0.000001000.00000 71 D25 0.21985 -0.10703 0.000001000.00000 72 D26 -0.04133 -0.02903 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.26117 -0.07800 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04133 0.02903 0.000001000.00000 77 D31 0.21510 -0.10343 0.000001000.00000 78 D32 0.22689 -0.11928 0.000001000.00000 79 D33 -0.01658 -0.02921 0.000001000.00000 80 D34 -0.00479 -0.04507 0.000001000.00000 81 D35 -0.02355 0.01280 0.000001000.00000 82 D36 -0.01176 -0.00306 0.000001000.00000 83 D37 -0.06101 0.02635 0.000001000.00000 84 D38 -0.05744 -0.00700 0.000001000.00000 85 D39 0.08437 -0.01097 0.000001000.00000 86 D40 -0.07297 0.04235 0.000001000.00000 87 D41 -0.06940 0.00900 0.000001000.00000 88 D42 0.07241 0.00503 0.000001000.00000 RFO step: Lambda0=5.256564852D-07 Lambda=-1.09572809D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04241794 RMS(Int)= 0.00291267 Iteration 2 RMS(Cart)= 0.00125282 RMS(Int)= 0.00067784 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00067774 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067774 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60413 0.00363 0.00000 0.00422 0.00440 2.60853 R2 8.17369 -0.00174 0.00000 -0.18696 -0.18714 7.98655 R3 2.01495 0.00151 0.00000 0.00251 0.00251 2.01747 R4 2.02761 0.00008 0.00000 -0.00021 -0.00021 2.02740 R5 2.57470 0.00382 0.00000 0.00716 0.00710 2.58180 R6 2.02053 0.00284 0.00000 0.00523 0.00523 2.02576 R7 12.59519 0.00006 0.00000 -0.00412 -0.00406 12.59113 R8 2.02209 0.00080 0.00000 0.00176 0.00176 2.02385 R9 2.02810 -0.00008 0.00000 -0.00030 -0.00030 2.02781 R10 2.57470 0.00382 0.00000 0.00716 0.00710 2.58180 R11 2.02810 -0.00008 0.00000 -0.00030 -0.00030 2.02781 R12 2.02209 0.00080 0.00000 0.00176 0.00176 2.02385 R13 2.60413 0.00363 0.00000 0.00422 0.00440 2.60853 R14 2.02053 0.00284 0.00000 0.00523 0.00523 2.02576 R15 2.02761 0.00008 0.00000 -0.00021 -0.00021 2.02740 R16 2.01495 0.00151 0.00000 0.00251 0.00251 2.01747 A1 1.14426 -0.00125 0.00000 0.01793 0.01843 1.16270 A2 2.13361 -0.00064 0.00000 -0.00450 -0.00468 2.12893 A3 2.09176 0.00108 0.00000 0.01112 0.01100 2.10276 A4 0.98962 0.00062 0.00000 -0.02331 -0.02329 0.96633 A5 3.03787 0.00021 0.00000 -0.02908 -0.02895 3.00893 A6 2.05563 -0.00044 0.00000 -0.00463 -0.00477 2.05087 A7 2.17690 0.00133 0.00000 0.00981 0.00925 2.18614 A8 2.05626 -0.00100 0.00000 -0.00858 -0.00827 2.04798 A9 2.04963 -0.00033 0.00000 -0.00130 -0.00106 2.04857 A10 0.22504 0.00057 0.00000 -0.01946 -0.01854 0.20650 A11 2.12039 0.00036 0.00000 0.00303 0.00249 2.12288 A12 2.11331 0.00016 0.00000 -0.00060 -0.00004 2.11327 A13 1.90292 -0.00025 0.00000 0.01529 0.01568 1.91861 A14 2.33059 0.00074 0.00000 -0.01208 -0.01278 2.31781 A15 2.04905 -0.00051 0.00000 -0.00223 -0.00232 2.04673 A16 0.22504 0.00057 0.00000 -0.01946 -0.01854 0.20650 A17 2.33059 0.00074 0.00000 -0.01208 -0.01278 2.31781 A18 1.90292 -0.00025 0.00000 0.01529 0.01568 1.91861 A19 2.11331 0.00016 0.00000 -0.00060 -0.00004 2.11327 A20 2.12039 0.00036 0.00000 0.00303 0.00249 2.12288 A21 2.04905 -0.00051 0.00000 -0.00223 -0.00232 2.04673 A22 2.17690 0.00133 0.00000 0.00981 0.00925 2.18614 A23 2.04963 -0.00033 0.00000 -0.00130 -0.00106 2.04857 A24 2.05626 -0.00100 0.00000 -0.00858 -0.00827 2.04798 A25 1.14426 -0.00125 0.00000 0.01793 0.01843 1.16270 A26 3.03787 0.00021 0.00000 -0.02908 -0.02895 3.00893 A27 0.98962 0.00062 0.00000 -0.02331 -0.02329 0.96633 A28 2.09176 0.00108 0.00000 0.01112 0.01100 2.10276 A29 2.13361 -0.00064 0.00000 -0.00450 -0.00468 2.12893 A30 2.05563 -0.00044 0.00000 -0.00463 -0.00477 2.05087 D1 -3.04540 0.00007 0.00000 -0.04728 -0.04487 -3.09027 D2 0.06485 -0.00005 0.00000 -0.04990 -0.04810 0.01675 D3 -3.06957 -0.00003 0.00000 -0.00718 -0.00625 -3.07581 D4 0.04069 -0.00016 0.00000 -0.00980 -0.00948 0.03120 D5 0.14443 -0.00003 0.00000 -0.04020 -0.03975 0.10468 D6 -3.02851 -0.00016 0.00000 -0.04282 -0.04298 -3.07149 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.41580 -0.00035 0.00000 -0.06136 -0.06098 0.35482 D9 0.02445 0.00011 0.00000 -0.04014 -0.03935 -0.01490 D10 -0.02445 -0.00011 0.00000 0.04014 0.03935 0.01490 D11 -2.75024 -0.00045 0.00000 -0.02122 -0.02163 -2.77187 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.41580 0.00035 0.00000 0.06136 0.06098 -0.35482 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 2.75024 0.00045 0.00000 0.02122 0.02163 2.77187 D16 2.88449 0.00067 0.00000 0.11028 0.11091 2.99540 D17 -3.12324 -0.00032 0.00000 -0.01012 -0.00966 -3.13289 D18 -0.01427 0.00016 0.00000 -0.00286 -0.00386 -0.01813 D19 -0.22587 0.00080 0.00000 0.11301 0.11426 -0.11161 D20 0.04959 -0.00019 0.00000 -0.00739 -0.00630 0.04328 D21 -3.12463 0.00030 0.00000 -0.00013 -0.00051 -3.12514 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 2.85357 0.00042 0.00000 0.13860 0.13839 2.99196 D24 -0.24787 0.00096 0.00000 0.10694 0.10769 -0.14018 D25 0.24787 -0.00096 0.00000 -0.10694 -0.10769 0.14018 D26 -0.04015 -0.00054 0.00000 0.03166 0.03069 -0.00945 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -2.85357 -0.00042 0.00000 -0.13860 -0.13839 -2.99196 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.04015 0.00054 0.00000 -0.03166 -0.03069 0.00945 D31 -2.88449 -0.00067 0.00000 -0.11028 -0.11091 -2.99540 D32 0.22587 -0.00080 0.00000 -0.11301 -0.11426 0.11161 D33 0.01427 -0.00016 0.00000 0.00286 0.00386 0.01813 D34 3.12463 -0.00030 0.00000 0.00013 0.00051 3.12514 D35 3.12324 0.00032 0.00000 0.01012 0.00966 3.13289 D36 -0.04959 0.00019 0.00000 0.00739 0.00630 -0.04328 D37 3.04540 -0.00007 0.00000 0.04728 0.04487 3.09027 D38 -0.14443 0.00003 0.00000 0.04020 0.03975 -0.10468 D39 3.06957 0.00003 0.00000 0.00718 0.00625 3.07581 D40 -0.06485 0.00005 0.00000 0.04990 0.04810 -0.01675 D41 3.02851 0.00016 0.00000 0.04282 0.04298 3.07149 D42 -0.04069 0.00016 0.00000 0.00980 0.00948 -0.03120 Item Value Threshold Converged? Maximum Force 0.003822 0.000450 NO RMS Force 0.001081 0.000300 NO Maximum Displacement 0.147128 0.001800 NO RMS Displacement 0.043157 0.001200 NO Predicted change in Energy=-6.443925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.524337 0.041483 2.226178 2 6 0 -7.723305 1.125069 2.525541 3 6 0 -8.071131 2.159923 3.346927 4 6 0 -5.132130 -2.302596 -0.633395 5 6 0 -5.479957 -1.267742 0.187991 6 6 0 -4.678925 -0.184155 0.487354 7 1 0 -8.177598 -0.768577 1.623403 8 1 0 -6.738091 1.140599 2.103318 9 1 0 -6.465170 -1.283272 0.610214 10 1 0 -3.662828 -0.147473 0.144974 11 1 0 -5.025664 0.625904 1.090129 12 1 0 -9.540433 0.004800 2.568558 13 1 0 -7.405023 2.977629 3.533052 14 1 0 -9.036807 2.196462 3.813415 15 1 0 -4.166455 -2.339134 -1.099883 16 1 0 -5.798239 -3.120302 -0.819520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380373 0.000000 3 C 2.439111 1.366229 0.000000 4 C 5.017861 5.333099 6.662940 0.000000 5 C 3.890569 4.027691 5.333099 1.366229 0.000000 6 C 4.226301 3.890569 5.017861 2.439111 1.380373 7 H 1.067597 2.146189 3.399703 4.089159 3.096262 8 H 2.100911 1.071988 2.088679 4.682339 3.324377 9 H 2.933681 3.324377 4.682339 2.088679 1.071988 10 H 5.291633 4.875852 5.916901 2.721996 2.135137 11 H 3.724630 3.096262 4.089159 3.399703 2.146189 12 H 1.072856 2.135137 2.721996 5.916901 4.875852 13 H 3.403195 2.132689 1.070974 7.099725 5.737463 14 H 2.725047 2.128800 1.073069 7.433851 6.147812 15 H 5.976718 6.147812 7.433851 1.073069 2.128800 16 H 5.167666 5.737463 7.099725 1.070974 2.132689 6 7 8 9 10 6 C 0.000000 7 H 3.724630 0.000000 8 H 2.933681 2.438739 0.000000 9 H 2.100911 2.055206 2.859895 0.000000 10 H 1.072856 4.791103 3.866715 3.059348 0.000000 11 H 1.067597 3.487642 2.055206 2.438739 1.829959 12 H 5.291633 1.829959 3.059348 3.866715 6.359496 13 H 5.167666 4.275241 2.421490 5.251817 5.937116 14 H 5.976718 3.784950 3.053420 5.383527 6.916006 15 H 2.725047 5.096294 5.383527 3.053420 2.570348 16 H 3.403195 4.142443 5.251817 2.421490 3.785226 11 12 13 14 15 11 H 0.000000 12 H 4.791103 0.000000 13 H 4.142443 3.785226 0.000000 14 H 5.096294 2.570348 1.830723 0.000000 15 H 3.784950 6.916006 7.760179 8.272392 0.000000 16 H 4.275241 5.937116 7.662336 7.760179 1.830723 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922706 0.112819 0.869412 2 6 0 -1.121674 1.196405 1.168775 3 6 0 -1.469501 2.231260 1.990161 4 6 0 1.469501 -2.231260 -1.990161 5 6 0 1.121674 -1.196405 -1.168775 6 6 0 1.922706 -0.112819 -0.869412 7 1 0 -1.575967 -0.697240 0.266637 8 1 0 -0.136461 1.211936 0.746552 9 1 0 0.136461 -1.211936 -0.746552 10 1 0 2.938802 -0.076136 -1.211792 11 1 0 1.575967 0.697240 -0.266637 12 1 0 -2.938802 0.076136 1.211792 13 1 0 -0.803392 3.048965 2.176286 14 1 0 -2.435176 2.267798 2.456649 15 1 0 2.435176 -2.267798 -2.456649 16 1 0 0.803392 -3.048965 -2.176286 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5593737 1.0132943 0.8936200 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 191.0528051896 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.457751025 A.U. after 11 cycles Convg = 0.5502D-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 -0.000177180 0.002862795 -0.002470058 2 6 0.000792892 -0.001545512 0.004042840 3 6 -0.001226407 0.000663502 -0.003868482 4 6 0.001226407 -0.000663502 0.003868482 5 6 -0.000792892 0.001545512 -0.004042840 6 6 0.000177180 -0.002862795 0.002470058 7 1 -0.000474596 0.000188022 -0.000133120 8 1 0.000169138 0.000176759 0.000352909 9 1 -0.000169138 -0.000176759 -0.000352909 10 1 -0.000438556 0.001966862 -0.001337461 11 1 0.000474596 -0.000188022 0.000133120 12 1 0.000438556 -0.001966862 0.001337461 13 1 0.000439552 -0.000458620 0.000474764 14 1 0.000200595 0.000215957 0.000589853 15 1 -0.000200595 -0.000215957 -0.000589853 16 1 -0.000439552 0.000458620 -0.000474764 ------------------------------------------------------------------- Cartesian Forces: Max 0.004042840 RMS 0.001554236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001087350 RMS 0.000307336 Search for a saddle point. Step number 45 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00125 0.00129 0.00242 0.00402 0.00741 Eigenvalues --- 0.00858 0.00880 0.01094 0.01495 0.01574 Eigenvalues --- 0.01845 0.02134 0.02352 0.03115 0.05050 Eigenvalues --- 0.10842 0.14490 0.14848 0.15723 0.15979 Eigenvalues --- 0.15985 0.15992 0.15994 0.15998 0.16069 Eigenvalues --- 0.20120 0.21032 0.21280 0.34383 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34474 0.34595 0.34701 0.40627 0.45217 Eigenvalues --- 0.46196 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D15 D8 D13 R2 1 0.47485 -0.47485 0.44206 -0.44206 0.26323 D19 D32 R7 D24 D25 1 0.08783 -0.08783 -0.08449 0.07498 -0.07498 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02806 0.00723 -0.00027 -0.00125 2 R2 -0.42072 0.26323 0.00116 0.00129 3 R3 0.00222 0.00503 0.00000 0.00242 4 R4 0.00169 0.00022 0.00000 0.00402 5 R5 0.03055 0.01008 0.00000 0.00741 6 R6 0.00073 0.00829 -0.00027 0.00858 7 R7 0.29097 -0.08449 0.00000 0.00880 8 R8 -0.00046 0.00279 0.00000 0.01094 9 R9 -0.00020 -0.00085 -0.00029 0.01495 10 R10 0.03055 0.01008 0.00000 0.01574 11 R11 -0.00020 -0.00085 -0.00040 0.01845 12 R12 -0.00046 0.00279 0.00000 0.02134 13 R13 0.02806 0.00723 0.00074 0.02352 14 R14 0.00073 0.00829 -0.00042 0.03115 15 R15 0.00169 0.00022 -0.00083 0.05050 16 R16 0.00222 0.00503 -0.00030 0.10842 17 A1 0.08817 -0.04935 0.00000 0.14490 18 A2 0.04460 0.00016 0.00107 0.14848 19 A3 -0.05987 -0.00438 0.00071 0.15723 20 A4 -0.04553 0.04995 -0.00037 0.15979 21 A5 -0.02475 0.03447 0.00000 0.15985 22 A6 0.01088 0.00366 0.00000 0.15992 23 A7 0.00987 0.00372 0.00000 0.15994 24 A8 -0.00849 -0.00010 0.00000 0.15998 25 A9 -0.00103 -0.00417 0.00065 0.16069 26 A10 -0.05684 0.03606 0.00000 0.20120 27 A11 -0.01276 -0.00410 0.00000 0.21032 28 A12 0.01881 0.01115 0.00021 0.21280 29 A13 0.05037 -0.04213 -0.00008 0.34383 30 A14 -0.04445 0.04790 -0.00026 0.34434 31 A15 -0.00624 -0.00606 0.00000 0.34437 32 A16 -0.05684 0.03606 0.00000 0.34437 33 A17 -0.04445 0.04790 -0.00003 0.34439 34 A18 0.05037 -0.04213 0.00000 0.34441 35 A19 0.01881 0.01115 0.00000 0.34441 36 A20 -0.01276 -0.00410 0.00018 0.34474 37 A21 -0.00624 -0.00606 0.00000 0.34595 38 A22 0.00987 0.00372 0.00013 0.34701 39 A23 -0.00103 -0.00417 -0.00159 0.40627 40 A24 -0.00849 -0.00010 0.00000 0.45217 41 A25 0.08817 -0.04935 0.00041 0.46196 42 A26 -0.02475 0.03447 0.00000 0.47172 43 A27 -0.04553 0.04995 0.000001000.00000 44 A28 -0.05987 -0.00438 0.000001000.00000 45 A29 0.04460 0.00016 0.000001000.00000 46 A30 0.01088 0.00366 0.000001000.00000 47 D1 0.06255 -0.01582 0.000001000.00000 48 D2 0.07507 -0.03573 0.000001000.00000 49 D3 -0.08128 0.01649 0.000001000.00000 50 D4 -0.06876 -0.00342 0.000001000.00000 51 D5 0.05532 0.03397 0.000001000.00000 52 D6 0.06784 0.01406 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.10582 0.44206 0.000001000.00000 55 D9 0.14823 -0.03279 0.000001000.00000 56 D10 -0.14823 0.03279 0.000001000.00000 57 D11 -0.25405 0.47485 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.10582 -0.44206 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.25405 -0.47485 0.000001000.00000 62 D16 -0.21370 0.06798 0.000001000.00000 63 D17 0.02509 -0.01300 0.000001000.00000 64 D18 0.01691 0.03180 0.000001000.00000 65 D19 -0.22609 0.08783 0.000001000.00000 66 D20 0.01270 0.00684 0.000001000.00000 67 D21 0.00452 0.05165 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.26208 0.03668 0.000001000.00000 70 D24 -0.21948 0.07498 0.000001000.00000 71 D25 0.21948 -0.07498 0.000001000.00000 72 D26 -0.04260 -0.03830 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.26208 -0.03668 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04260 0.03830 0.000001000.00000 77 D31 0.21370 -0.06798 0.000001000.00000 78 D32 0.22609 -0.08783 0.000001000.00000 79 D33 -0.01691 -0.03180 0.000001000.00000 80 D34 -0.00452 -0.05165 0.000001000.00000 81 D35 -0.02509 0.01300 0.000001000.00000 82 D36 -0.01270 -0.00684 0.000001000.00000 83 D37 -0.06255 0.01582 0.000001000.00000 84 D38 -0.05532 -0.03397 0.000001000.00000 85 D39 0.08128 -0.01649 0.000001000.00000 86 D40 -0.07507 0.03573 0.000001000.00000 87 D41 -0.06784 -0.01406 0.000001000.00000 88 D42 0.06876 0.00342 0.000001000.00000 RFO step: Lambda0=5.678462861D-05 Lambda=-7.50152973D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03825334 RMS(Int)= 0.00290283 Iteration 2 RMS(Cart)= 0.00126071 RMS(Int)= 0.00119519 Iteration 3 RMS(Cart)= 0.00000928 RMS(Int)= 0.00119516 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119516 ClnCor: largest displacement from symmetrization is 1.45D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60853 0.00011 0.00000 -0.00175 -0.00137 2.60715 R2 7.98655 -0.00011 0.00000 -0.09605 -0.09567 7.89088 R3 2.01747 -0.00022 0.00000 -0.00212 -0.00212 2.01535 R4 2.02740 0.00008 0.00000 -0.00001 -0.00001 2.02739 R5 2.58180 -0.00109 0.00000 -0.00504 -0.00431 2.57749 R6 2.02576 0.00002 0.00000 -0.00149 -0.00149 2.02428 R7 12.59113 -0.00011 0.00000 0.01205 0.01136 12.60249 R8 2.02385 0.00001 0.00000 -0.00008 -0.00008 2.02376 R9 2.02781 0.00008 0.00000 0.00006 0.00006 2.02787 R10 2.58180 -0.00109 0.00000 -0.00504 -0.00431 2.57749 R11 2.02781 0.00008 0.00000 0.00006 0.00006 2.02787 R12 2.02385 0.00001 0.00000 -0.00008 -0.00008 2.02376 R13 2.60853 0.00011 0.00000 -0.00175 -0.00137 2.60715 R14 2.02576 0.00002 0.00000 -0.00149 -0.00149 2.02428 R15 2.02740 0.00008 0.00000 -0.00001 -0.00001 2.02739 R16 2.01747 -0.00022 0.00000 -0.00212 -0.00212 2.01535 A1 1.16270 0.00037 0.00000 0.01467 0.01525 1.17795 A2 2.12893 0.00036 0.00000 -0.00133 -0.00118 2.12775 A3 2.10276 -0.00006 0.00000 0.00520 0.00352 2.10628 A4 0.96633 -0.00001 0.00000 -0.01530 -0.01457 0.95177 A5 3.00893 -0.00031 0.00000 -0.02382 -0.02327 2.98565 A6 2.05087 -0.00030 0.00000 -0.00277 -0.00173 2.04914 A7 2.18614 0.00015 0.00000 0.00527 0.00481 2.19095 A8 2.04798 0.00028 0.00000 0.00102 0.00129 2.04927 A9 2.04857 -0.00043 0.00000 -0.00610 -0.00595 2.04262 A10 0.20650 -0.00007 0.00000 -0.01331 -0.01055 0.19596 A11 2.12288 -0.00032 0.00000 -0.00404 -0.00461 2.11827 A12 2.11327 0.00046 0.00000 0.00690 0.00748 2.12075 A13 1.91861 -0.00027 0.00000 0.00344 0.00389 1.92249 A14 2.31781 0.00040 0.00000 -0.00073 -0.00144 2.31637 A15 2.04673 -0.00013 0.00000 -0.00247 -0.00262 2.04412 A16 0.20650 -0.00007 0.00000 -0.01331 -0.01055 0.19596 A17 2.31781 0.00040 0.00000 -0.00073 -0.00144 2.31637 A18 1.91861 -0.00027 0.00000 0.00344 0.00389 1.92249 A19 2.11327 0.00046 0.00000 0.00690 0.00748 2.12075 A20 2.12288 -0.00032 0.00000 -0.00404 -0.00461 2.11827 A21 2.04673 -0.00013 0.00000 -0.00247 -0.00262 2.04412 A22 2.18614 0.00015 0.00000 0.00527 0.00481 2.19095 A23 2.04857 -0.00043 0.00000 -0.00610 -0.00595 2.04262 A24 2.04798 0.00028 0.00000 0.00102 0.00129 2.04927 A25 1.16270 0.00037 0.00000 0.01467 0.01525 1.17795 A26 3.00893 -0.00031 0.00000 -0.02382 -0.02327 2.98565 A27 0.96633 -0.00001 0.00000 -0.01530 -0.01457 0.95177 A28 2.10276 -0.00006 0.00000 0.00520 0.00352 2.10628 A29 2.12893 0.00036 0.00000 -0.00133 -0.00118 2.12775 A30 2.05087 -0.00030 0.00000 -0.00277 -0.00173 2.04914 D1 -3.09027 -0.00021 0.00000 -0.07040 -0.06745 3.12547 D2 0.01675 -0.00008 0.00000 -0.06354 -0.06197 -0.04522 D3 -3.07581 -0.00021 0.00000 -0.01962 -0.01801 -3.09382 D4 0.03120 -0.00007 0.00000 -0.01276 -0.01253 0.01867 D5 0.10468 -0.00014 0.00000 -0.05399 -0.05020 0.05447 D6 -3.07149 0.00000 0.00000 -0.04713 -0.04473 -3.11622 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.35482 -0.00031 0.00000 0.04663 0.04645 0.40127 D9 -0.01490 0.00000 0.00000 -0.05252 -0.05170 -0.06660 D10 0.01490 0.00000 0.00000 0.05252 0.05170 0.06660 D11 -2.77187 -0.00031 0.00000 0.09915 0.09815 -2.67372 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.35482 0.00031 0.00000 -0.04663 -0.04645 -0.40127 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 2.77187 0.00031 0.00000 -0.09915 -0.09815 2.67372 D16 2.99540 0.00054 0.00000 0.19342 0.19411 -3.09368 D17 -3.13289 -0.00013 0.00000 -0.00532 -0.00500 -3.13790 D18 -0.01813 0.00035 0.00000 0.01238 0.01137 -0.00676 D19 -0.11161 0.00039 0.00000 0.18643 0.18852 0.07691 D20 0.04328 -0.00029 0.00000 -0.01231 -0.01059 0.03270 D21 -3.12514 0.00020 0.00000 0.00539 0.00579 -3.11935 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 2.99196 0.00021 0.00000 0.21269 0.21308 -3.07814 D24 -0.14018 0.00060 0.00000 0.17907 0.18039 0.04021 D25 0.14018 -0.00060 0.00000 -0.17907 -0.18039 -0.04021 D26 -0.00945 -0.00039 0.00000 0.03362 0.03269 0.02324 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -2.99196 -0.00021 0.00000 -0.21269 -0.21308 3.07814 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00945 0.00039 0.00000 -0.03362 -0.03269 -0.02324 D31 -2.99540 -0.00054 0.00000 -0.19342 -0.19411 3.09368 D32 0.11161 -0.00039 0.00000 -0.18643 -0.18852 -0.07691 D33 0.01813 -0.00035 0.00000 -0.01238 -0.01137 0.00676 D34 3.12514 -0.00020 0.00000 -0.00539 -0.00579 3.11935 D35 3.13289 0.00013 0.00000 0.00532 0.00500 3.13790 D36 -0.04328 0.00029 0.00000 0.01231 0.01059 -0.03270 D37 3.09027 0.00021 0.00000 0.07040 0.06745 -3.12547 D38 -0.10468 0.00014 0.00000 0.05399 0.05020 -0.05447 D39 3.07581 0.00021 0.00000 0.01962 0.01801 3.09382 D40 -0.01675 0.00008 0.00000 0.06354 0.06197 0.04522 D41 3.07149 0.00000 0.00000 0.04713 0.04473 3.11622 D42 -0.03120 0.00007 0.00000 0.01276 0.01253 -0.01867 Item Value Threshold Converged? Maximum Force 0.001087 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.151696 0.001800 NO RMS Displacement 0.039095 0.001200 NO Predicted change in Energy=-4.635227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.495094 0.036494 2.229828 2 6 0 -7.700973 1.116608 2.555639 3 6 0 -8.075594 2.168091 3.339472 4 6 0 -5.127668 -2.310764 -0.625940 5 6 0 -5.502289 -1.259280 0.157893 6 6 0 -4.708168 -0.179167 0.483704 7 1 0 -8.128446 -0.776923 1.645626 8 1 0 -6.696463 1.120286 2.183592 9 1 0 -6.506799 -1.262959 0.529940 10 1 0 -3.686878 -0.132678 0.158421 11 1 0 -5.074816 0.634250 1.067906 12 1 0 -9.516384 -0.009994 2.555111 13 1 0 -7.403704 2.975750 3.547176 14 1 0 -9.058197 2.227015 3.766751 15 1 0 -4.145065 -2.369688 -1.053219 16 1 0 -5.799558 -3.118422 -0.833644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379647 0.000000 3 C 2.439466 1.363947 0.000000 4 C 5.000458 5.337716 6.668950 0.000000 5 C 3.863784 4.028429 5.337716 1.363947 0.000000 6 C 4.175675 3.863784 5.000458 2.439466 1.379647 7 H 1.066476 2.143902 3.397796 4.064154 3.056586 8 H 2.100432 1.071201 2.082295 4.703902 3.345422 9 H 2.920876 3.345422 4.703902 2.082295 1.071201 10 H 5.238157 4.839456 5.888417 2.726748 2.136575 11 H 3.661376 3.056586 4.064154 3.397796 2.143902 12 H 1.072849 2.136575 2.726748 5.888417 4.839456 13 H 3.400847 2.127892 1.070930 7.109322 5.747878 14 H 2.734520 2.131163 1.073103 7.438833 6.150008 15 H 5.957421 6.150008 7.438833 1.073103 2.131163 16 H 5.157933 5.747878 7.109322 1.070930 2.127892 6 7 8 9 10 6 C 0.000000 7 H 3.661376 0.000000 8 H 2.920876 2.437086 0.000000 9 H 2.100432 2.027492 2.906957 0.000000 10 H 1.072849 4.728040 3.837818 3.060640 0.000000 11 H 1.066476 3.413185 2.027492 2.437086 1.828036 12 H 5.238157 1.828036 3.060640 3.837818 6.304151 13 H 5.157933 4.268922 2.408795 5.279660 5.912765 14 H 5.957421 3.793054 3.051070 5.400602 6.887618 15 H 2.734520 5.068332 5.400602 3.051070 2.584999 16 H 3.400847 4.129542 5.279660 2.408795 3.789760 11 12 13 14 15 11 H 0.000000 12 H 4.728040 0.000000 13 H 4.129542 3.789760 0.000000 14 H 5.068332 2.584999 1.829253 0.000000 15 H 3.793054 6.887618 7.768917 8.276513 0.000000 16 H 4.268922 5.912765 7.674881 7.768917 1.829253 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.893463 0.107831 0.873062 2 6 0 -1.099342 1.187944 1.198873 3 6 0 -1.473963 2.239427 1.982706 4 6 0 1.473963 -2.239427 -1.982706 5 6 0 1.099342 -1.187944 -1.198873 6 6 0 1.893463 -0.107831 -0.873062 7 1 0 -1.526815 -0.705587 0.288860 8 1 0 -0.094832 1.191623 0.826826 9 1 0 0.094832 -1.191623 -0.826826 10 1 0 2.914753 -0.061342 -1.198345 11 1 0 1.526815 0.705587 -0.288860 12 1 0 -2.914753 0.061342 1.198345 13 1 0 -0.802073 3.047086 2.190410 14 1 0 -2.456566 2.298351 2.409985 15 1 0 2.456566 -2.298351 -2.409985 16 1 0 0.802073 -3.047086 -2.190410 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7001848 1.0156687 0.8973821 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 191.3675735919 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.458289508 A.U. after 11 cycles Convg = 0.6865D-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 -0.000162049 0.001485692 -0.000867269 2 6 0.000716151 -0.001389814 0.002708621 3 6 -0.001031134 0.001734054 -0.001244366 4 6 0.001031134 -0.001734054 0.001244366 5 6 -0.000716151 0.001389814 -0.002708621 6 6 0.000162049 -0.001485692 0.000867269 7 1 -0.000139874 -0.000504111 -0.000070047 8 1 0.000419644 -0.000135182 -0.000303577 9 1 -0.000419644 0.000135182 0.000303577 10 1 -0.000012138 0.000853569 -0.000153052 11 1 0.000139874 0.000504111 0.000070047 12 1 0.000012138 -0.000853569 0.000153052 13 1 0.000212184 -0.000020165 0.000308617 14 1 0.000038132 -0.000167850 0.000158858 15 1 -0.000038132 0.000167850 -0.000158858 16 1 -0.000212184 0.000020165 -0.000308617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708621 RMS 0.000910545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000524999 RMS 0.000212546 Search for a saddle point. Step number 46 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00114 0.00092 0.00248 0.00411 0.00746 Eigenvalues --- 0.00858 0.00879 0.01085 0.01494 0.01578 Eigenvalues --- 0.01861 0.02135 0.02330 0.03164 0.04956 Eigenvalues --- 0.10403 0.14033 0.14823 0.15691 0.15958 Eigenvalues --- 0.15985 0.15993 0.15998 0.15999 0.16081 Eigenvalues --- 0.20190 0.21298 0.21694 0.34383 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34473 0.34595 0.34699 0.40351 0.45217 Eigenvalues --- 0.46262 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D15 D8 D13 R2 1 0.47885 -0.47885 0.43380 -0.43380 0.24255 D19 D32 D24 D25 D16 1 0.09534 -0.09534 0.08804 -0.08804 0.08009 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03171 0.00813 0.00005 -0.00114 2 R2 -0.41267 0.24255 0.00073 0.00092 3 R3 0.00202 0.00565 0.00000 0.00248 4 R4 0.00151 0.00036 0.00000 0.00411 5 R5 0.02941 0.01068 0.00000 0.00746 6 R6 0.00059 0.00898 -0.00006 0.00858 7 R7 0.30961 -0.07971 0.00000 0.00879 8 R8 -0.00063 0.00313 0.00000 0.01085 9 R9 -0.00036 -0.00086 -0.00021 0.01494 10 R10 0.02941 0.01068 0.00000 0.01578 11 R11 -0.00036 -0.00086 -0.00015 0.01861 12 R12 -0.00063 0.00313 0.00000 0.02135 13 R13 0.03171 0.00813 0.00081 0.02330 14 R14 0.00059 0.00898 0.00004 0.03164 15 R15 0.00151 0.00036 -0.00019 0.04956 16 R16 0.00202 0.00565 -0.00047 0.10403 17 A1 0.08764 -0.04666 0.00000 0.14033 18 A2 0.04846 0.00068 -0.00026 0.14823 19 A3 -0.06557 -0.00371 0.00063 0.15691 20 A4 -0.04810 0.05004 0.00000 0.15958 21 A5 -0.01659 0.02423 0.00011 0.15985 22 A6 0.01637 0.00295 0.00000 0.15993 23 A7 -0.00091 0.00363 0.00000 0.15998 24 A8 -0.00289 -0.00064 0.00000 0.15999 25 A9 0.00400 -0.00335 -0.00030 0.16081 26 A10 -0.06915 0.03535 0.00000 0.20190 27 A11 -0.01635 -0.00500 0.00000 0.21298 28 A12 0.02128 0.01142 0.00047 0.21694 29 A13 0.05090 -0.03957 0.00036 0.34383 30 A14 -0.04500 0.04625 0.00017 0.34434 31 A15 -0.00505 -0.00590 0.00000 0.34437 32 A16 -0.06915 0.03535 0.00000 0.34437 33 A17 -0.04500 0.04625 0.00005 0.34439 34 A18 0.05090 -0.03957 0.00000 0.34441 35 A19 0.02128 0.01142 0.00000 0.34441 36 A20 -0.01635 -0.00500 -0.00035 0.34473 37 A21 -0.00505 -0.00590 0.00000 0.34595 38 A22 -0.00091 0.00363 0.00071 0.34699 39 A23 0.00400 -0.00335 0.00084 0.40351 40 A24 -0.00289 -0.00064 0.00000 0.45217 41 A25 0.08764 -0.04666 0.00043 0.46262 42 A26 -0.01659 0.02423 0.00000 0.47172 43 A27 -0.04810 0.05004 0.000001000.00000 44 A28 -0.06557 -0.00371 0.000001000.00000 45 A29 0.04846 0.00068 0.000001000.00000 46 A30 0.01637 0.00295 0.000001000.00000 47 D1 0.07488 -0.02952 0.000001000.00000 48 D2 0.08372 -0.04485 0.000001000.00000 49 D3 -0.07140 0.01601 0.000001000.00000 50 D4 -0.06256 0.00068 0.000001000.00000 51 D5 0.06223 0.03172 0.000001000.00000 52 D6 0.07107 0.01639 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.10420 0.43380 0.000001000.00000 55 D9 0.15221 -0.04506 0.000001000.00000 56 D10 -0.15221 0.04506 0.000001000.00000 57 D11 -0.25641 0.47885 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.10420 -0.43380 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.25641 -0.47885 0.000001000.00000 62 D16 -0.20793 0.08009 0.000001000.00000 63 D17 0.02831 -0.01723 0.000001000.00000 64 D18 0.01360 0.04320 0.000001000.00000 65 D19 -0.21664 0.09534 0.000001000.00000 66 D20 0.01960 -0.00199 0.000001000.00000 67 D21 0.00489 0.05845 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.26066 0.04510 0.000001000.00000 70 D24 -0.21367 0.08804 0.000001000.00000 71 D25 0.21367 -0.08804 0.000001000.00000 72 D26 -0.04699 -0.04294 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.26066 -0.04510 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04699 0.04294 0.000001000.00000 77 D31 0.20793 -0.08009 0.000001000.00000 78 D32 0.21664 -0.09534 0.000001000.00000 79 D33 -0.01360 -0.04320 0.000001000.00000 80 D34 -0.00489 -0.05845 0.000001000.00000 81 D35 -0.02831 0.01723 0.000001000.00000 82 D36 -0.01960 0.00199 0.000001000.00000 83 D37 -0.07488 0.02952 0.000001000.00000 84 D38 -0.06223 -0.03172 0.000001000.00000 85 D39 0.07140 -0.01601 0.000001000.00000 86 D40 -0.08372 0.04485 0.000001000.00000 87 D41 -0.07107 -0.01639 0.000001000.00000 88 D42 0.06256 -0.00068 0.000001000.00000 RFO step: Lambda0=2.287749047D-06 Lambda=-4.34820263D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03814088 RMS(Int)= 0.00285809 Iteration 2 RMS(Cart)= 0.00129327 RMS(Int)= 0.00093274 Iteration 3 RMS(Cart)= 0.00000594 RMS(Int)= 0.00093268 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093268 ClnCor: largest displacement from symmetrization is 1.93D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60715 0.00038 0.00000 -0.00136 -0.00132 2.60584 R2 7.89088 -0.00005 0.00000 -0.13003 -0.12958 7.76130 R3 2.01535 0.00037 0.00000 -0.00047 -0.00047 2.01488 R4 2.02739 0.00007 0.00000 0.00007 0.00007 2.02746 R5 2.57749 0.00045 0.00000 -0.00112 -0.00057 2.57692 R6 2.02428 0.00050 0.00000 -0.00067 -0.00067 2.02361 R7 12.60249 0.00052 0.00000 0.06127 0.06076 12.66325 R8 2.02376 0.00018 0.00000 0.00000 0.00000 2.02376 R9 2.02787 0.00002 0.00000 0.00018 0.00018 2.02805 R10 2.57749 0.00045 0.00000 -0.00112 -0.00057 2.57692 R11 2.02787 0.00002 0.00000 0.00018 0.00018 2.02805 R12 2.02376 0.00018 0.00000 0.00000 0.00000 2.02376 R13 2.60715 0.00038 0.00000 -0.00136 -0.00132 2.60584 R14 2.02428 0.00050 0.00000 -0.00067 -0.00067 2.02361 R15 2.02739 0.00007 0.00000 0.00007 0.00007 2.02746 R16 2.01535 0.00037 0.00000 -0.00047 -0.00047 2.01488 A1 1.17795 -0.00006 0.00000 0.02773 0.02837 1.20632 A2 2.12775 0.00013 0.00000 -0.00057 -0.00077 2.12698 A3 2.10628 0.00026 0.00000 0.00458 0.00429 2.11057 A4 0.95177 0.00019 0.00000 -0.02585 -0.02605 0.92572 A5 2.98565 -0.00021 0.00000 -0.03001 -0.02995 2.95570 A6 2.04914 -0.00038 0.00000 -0.00379 -0.00393 2.04521 A7 2.19095 0.00027 0.00000 0.00379 0.00417 2.19513 A8 2.04927 -0.00032 0.00000 -0.00327 -0.00350 2.04578 A9 2.04262 0.00005 0.00000 -0.00015 -0.00042 2.04220 A10 0.19596 0.00012 0.00000 -0.01558 -0.01332 0.18263 A11 2.11827 0.00009 0.00000 -0.00108 -0.00111 2.11717 A12 2.12075 -0.00011 0.00000 0.00092 0.00112 2.12187 A13 1.92249 -0.00003 0.00000 0.01579 0.01572 1.93821 A14 2.31637 0.00000 0.00000 -0.01667 -0.01696 2.29941 A15 2.04412 0.00003 0.00000 0.00017 -0.00002 2.04410 A16 0.19596 0.00012 0.00000 -0.01558 -0.01332 0.18263 A17 2.31637 0.00000 0.00000 -0.01667 -0.01696 2.29941 A18 1.92249 -0.00003 0.00000 0.01579 0.01572 1.93821 A19 2.12075 -0.00011 0.00000 0.00092 0.00112 2.12187 A20 2.11827 0.00009 0.00000 -0.00108 -0.00111 2.11717 A21 2.04412 0.00003 0.00000 0.00017 -0.00002 2.04410 A22 2.19095 0.00027 0.00000 0.00379 0.00417 2.19513 A23 2.04262 0.00005 0.00000 -0.00015 -0.00042 2.04220 A24 2.04927 -0.00032 0.00000 -0.00327 -0.00350 2.04578 A25 1.17795 -0.00006 0.00000 0.02773 0.02837 1.20632 A26 2.98565 -0.00021 0.00000 -0.03001 -0.02995 2.95570 A27 0.95177 0.00019 0.00000 -0.02585 -0.02605 0.92572 A28 2.10628 0.00026 0.00000 0.00458 0.00429 2.11057 A29 2.12775 0.00013 0.00000 -0.00057 -0.00077 2.12698 A30 2.04914 -0.00038 0.00000 -0.00379 -0.00393 2.04521 D1 3.12547 -0.00014 0.00000 -0.05619 -0.05283 3.07264 D2 -0.04522 0.00003 0.00000 -0.04076 -0.03835 -0.08357 D3 -3.09382 -0.00001 0.00000 -0.01730 -0.01587 -3.10968 D4 0.01867 0.00015 0.00000 -0.00187 -0.00139 0.01729 D5 0.05447 -0.00006 0.00000 -0.05526 -0.05453 -0.00005 D6 -3.11622 0.00010 0.00000 -0.03982 -0.04004 3.12692 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.40127 -0.00016 0.00000 -0.07657 -0.07604 0.32523 D9 -0.06660 -0.00012 0.00000 -0.04179 -0.04062 -0.10722 D10 0.06660 0.00012 0.00000 0.04179 0.04062 0.10722 D11 -2.67372 -0.00004 0.00000 -0.03478 -0.03542 -2.70914 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.40127 0.00016 0.00000 0.07657 0.07604 -0.32523 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 2.67372 0.00004 0.00000 0.03478 0.03542 2.70914 D16 -3.09368 0.00038 0.00000 0.17039 0.17106 -2.92262 D17 -3.13790 0.00002 0.00000 0.00392 0.00444 -3.13346 D18 -0.00676 0.00026 0.00000 0.00517 0.00388 -0.00288 D19 0.07691 0.00022 0.00000 0.15505 0.15666 0.23357 D20 0.03270 -0.00014 0.00000 -0.01142 -0.00997 0.02273 D21 -3.11935 0.00010 0.00000 -0.01016 -0.01053 -3.12988 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.07814 0.00015 0.00000 0.19080 0.19054 -2.88761 D24 0.04021 0.00032 0.00000 0.15164 0.15258 0.19279 D25 -0.04021 -0.00032 0.00000 -0.15164 -0.15258 -0.19279 D26 0.02324 -0.00018 0.00000 0.03916 0.03795 0.06119 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.07814 -0.00015 0.00000 -0.19080 -0.19054 2.88761 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.02324 0.00018 0.00000 -0.03916 -0.03795 -0.06119 D31 3.09368 -0.00038 0.00000 -0.17039 -0.17106 2.92262 D32 -0.07691 -0.00022 0.00000 -0.15505 -0.15666 -0.23357 D33 0.00676 -0.00026 0.00000 -0.00517 -0.00388 0.00288 D34 3.11935 -0.00010 0.00000 0.01016 0.01053 3.12988 D35 3.13790 -0.00002 0.00000 -0.00392 -0.00444 3.13346 D36 -0.03270 0.00014 0.00000 0.01142 0.00997 -0.02273 D37 -3.12547 0.00014 0.00000 0.05619 0.05283 -3.07264 D38 -0.05447 0.00006 0.00000 0.05526 0.05453 0.00005 D39 3.09382 0.00001 0.00000 0.01730 0.01587 3.10968 D40 0.04522 -0.00003 0.00000 0.04076 0.03835 0.08357 D41 3.11622 -0.00010 0.00000 0.03982 0.04004 -3.12692 D42 -0.01867 -0.00015 0.00000 0.00187 0.00139 -0.01729 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.129009 0.001800 NO RMS Displacement 0.038878 0.001200 NO Predicted change in Energy=-2.681191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.457419 0.044162 2.228422 2 6 0 -7.677935 1.123697 2.586902 3 6 0 -8.082821 2.182602 3.344737 4 6 0 -5.120441 -2.325275 -0.631205 5 6 0 -5.525327 -1.266370 0.126630 6 6 0 -4.745843 -0.186835 0.485110 7 1 0 -8.067516 -0.766185 1.655578 8 1 0 -6.660852 1.126112 2.251861 9 1 0 -6.542410 -1.268784 0.461671 10 1 0 -3.722542 -0.116869 0.170397 11 1 0 -5.135745 0.623513 1.057954 12 1 0 -9.480720 -0.025804 2.543135 13 1 0 -7.416970 2.989248 3.574636 14 1 0 -9.083022 2.249534 3.727972 15 1 0 -4.120240 -2.392207 -1.014440 16 1 0 -5.786292 -3.131920 -0.861104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378949 0.000000 3 C 2.441190 1.363645 0.000000 4 C 4.992707 5.365855 6.701102 0.000000 5 C 3.838253 4.049577 5.365855 1.363645 0.000000 6 C 4.107103 3.838253 4.992707 2.441190 1.378949 7 H 1.066226 2.142614 3.398359 4.042943 3.008420 8 H 2.097336 1.070848 2.081477 4.753631 3.395583 9 H 2.917618 3.395583 4.753631 2.081477 1.070848 10 H 5.165313 4.798295 5.863108 2.733815 2.138528 11 H 3.569196 3.008420 4.042943 3.398359 2.142614 12 H 1.072886 2.138528 2.733815 5.863108 4.798295 13 H 3.401228 2.126970 1.070928 7.155927 5.794595 14 H 2.739287 2.131624 1.073197 7.458777 6.163476 15 H 5.938280 6.163476 7.458777 1.073197 2.131624 16 H 5.173740 5.794595 7.155927 1.070928 2.126970 6 7 8 9 10 6 C 0.000000 7 H 3.569196 0.000000 8 H 2.917618 2.432087 0.000000 9 H 2.097336 2.000992 2.992379 0.000000 10 H 1.072886 4.637475 3.809351 3.059968 0.000000 11 H 1.066226 3.299045 2.000992 2.432087 1.825669 12 H 5.165313 1.825669 3.059968 3.809351 6.228546 13 H 5.173740 4.267232 2.406808 5.346610 5.906403 14 H 5.938280 3.797451 3.050884 5.431574 6.854995 15 H 2.739287 5.035269 5.431574 3.050884 2.595990 16 H 3.401228 4.139369 5.346610 2.406808 3.796524 11 12 13 14 15 11 H 0.000000 12 H 4.637475 0.000000 13 H 4.139369 3.796524 0.000000 14 H 5.035269 2.595990 1.829322 0.000000 15 H 3.797451 6.854995 7.803083 8.286461 0.000000 16 H 4.267232 5.906403 7.733278 7.803083 1.829322 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855788 0.115499 0.871656 2 6 0 -1.076304 1.195033 1.230136 3 6 0 -1.481190 2.253939 1.987971 4 6 0 1.481190 -2.253939 -1.987971 5 6 0 1.076304 -1.195033 -1.230136 6 6 0 1.855788 -0.115499 -0.871656 7 1 0 -1.465886 -0.694849 0.298812 8 1 0 -0.059221 1.197448 0.895095 9 1 0 0.059221 -1.197448 -0.895095 10 1 0 2.879089 -0.045533 -1.186369 11 1 0 1.465886 0.694849 -0.298812 12 1 0 -2.879089 0.045533 1.186369 13 1 0 -0.815339 3.060584 2.217870 14 1 0 -2.481391 2.320870 2.371206 15 1 0 2.481391 -2.320870 -2.371206 16 1 0 0.815339 -3.060584 -2.217870 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9419596 1.0112170 0.8972957 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 191.5228612845 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.458602656 A.U. after 11 cycles Convg = 0.2325D-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 -0.000244453 -0.000787618 0.000901081 2 6 0.000689435 0.000170903 0.001393771 3 6 -0.001052097 0.001183979 -0.000700465 4 6 0.001052097 -0.001183979 0.000700465 5 6 -0.000689435 -0.000170903 -0.001393771 6 6 0.000244453 0.000787618 -0.000901081 7 1 0.000049309 -0.000370382 0.000040594 8 1 0.000643992 0.000106685 -0.000083200 9 1 -0.000643992 -0.000106685 0.000083200 10 1 0.000378173 -0.000319299 0.000872422 11 1 -0.000049309 0.000370382 -0.000040594 12 1 -0.000378173 0.000319299 -0.000872422 13 1 0.000143502 0.000050745 0.000276622 14 1 0.000144344 -0.000329737 0.000302376 15 1 -0.000144344 0.000329737 -0.000302376 16 1 -0.000143502 -0.000050745 -0.000276622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393771 RMS 0.000606891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000994110 RMS 0.000253976 Search for a saddle point. Step number 47 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00127 0.00078 0.00252 0.00423 0.00750 Eigenvalues --- 0.00867 0.00882 0.01080 0.01490 0.01589 Eigenvalues --- 0.01878 0.02134 0.02314 0.03187 0.04888 Eigenvalues --- 0.10959 0.14600 0.14775 0.15630 0.15880 Eigenvalues --- 0.15974 0.15975 0.15989 0.15999 0.16090 Eigenvalues --- 0.19387 0.20577 0.20964 0.34383 0.34435 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34473 0.34595 0.34694 0.39958 0.45217 Eigenvalues --- 0.46217 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D15 D8 D13 D19 1 0.44813 -0.44813 0.37757 -0.37757 0.18639 D32 D16 D31 D24 D25 1 -0.18639 0.17569 -0.17569 0.17568 -0.17568 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03350 0.00802 0.00047 -0.00127 2 R2 -0.40756 0.14388 0.00034 0.00078 3 R3 0.00194 0.00488 0.00000 0.00252 4 R4 0.00144 0.00043 0.00000 0.00423 5 R5 0.02914 0.00928 0.00000 0.00750 6 R6 0.00053 0.00843 -0.00019 0.00867 7 R7 0.31465 -0.03103 0.00000 0.00882 8 R8 -0.00068 0.00306 0.00000 0.01080 9 R9 -0.00041 -0.00085 -0.00046 0.01490 10 R10 0.02914 0.00928 0.00000 0.01589 11 R11 -0.00041 -0.00085 -0.00043 0.01878 12 R12 -0.00068 0.00306 0.00000 0.02134 13 R13 0.03350 0.00802 0.00068 0.02314 14 R14 0.00053 0.00843 0.00069 0.03187 15 R15 0.00144 0.00043 0.00015 0.04888 16 R16 0.00194 0.00488 -0.00081 0.10959 17 A1 0.08748 -0.02527 0.00000 0.14600 18 A2 0.04999 -0.00015 -0.00036 0.14775 19 A3 -0.06289 -0.00213 0.00029 0.15630 20 A4 -0.05224 0.03185 0.00000 0.15880 21 A5 -0.01896 0.00326 -0.00009 0.15974 22 A6 0.01636 0.00247 0.00000 0.15975 23 A7 -0.00323 0.00310 0.00000 0.15989 24 A8 -0.00142 -0.00039 0.00000 0.15999 25 A9 0.00469 -0.00284 -0.00035 0.16090 26 A10 -0.07597 0.02569 0.00000 0.19387 27 A11 -0.01657 -0.00740 -0.00032 0.20577 28 A12 0.02056 0.01345 0.00000 0.20964 29 A13 0.04984 -0.02587 0.00028 0.34383 30 A14 -0.04323 0.03240 0.00000 0.34435 31 A15 -0.00418 -0.00546 0.00000 0.34437 32 A16 -0.07597 0.02569 0.00000 0.34437 33 A17 -0.04323 0.03240 -0.00001 0.34439 34 A18 0.04984 -0.02587 0.00000 0.34441 35 A19 0.02056 0.01345 0.00000 0.34441 36 A20 -0.01657 -0.00740 -0.00047 0.34473 37 A21 -0.00418 -0.00546 0.00000 0.34595 38 A22 -0.00323 0.00310 0.00085 0.34694 39 A23 0.00469 -0.00284 0.00010 0.39958 40 A24 -0.00142 -0.00039 0.00000 0.45217 41 A25 0.08748 -0.02527 0.00135 0.46217 42 A26 -0.01896 0.00326 0.00000 0.47172 43 A27 -0.05224 0.03185 0.000001000.00000 44 A28 -0.06289 -0.00213 0.000001000.00000 45 A29 0.04999 -0.00015 0.000001000.00000 46 A30 0.01636 0.00247 0.000001000.00000 47 D1 0.08878 -0.06334 0.000001000.00000 48 D2 0.09208 -0.07409 0.000001000.00000 49 D3 -0.06017 0.00542 0.000001000.00000 50 D4 -0.05686 -0.00532 0.000001000.00000 51 D5 0.07212 0.01264 0.000001000.00000 52 D6 0.07542 0.00190 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.10269 0.37757 0.000001000.00000 55 D9 0.15752 -0.07057 0.000001000.00000 56 D10 -0.15752 0.07057 0.000001000.00000 57 D11 -0.26021 0.44813 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.10269 -0.37757 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.26021 -0.44813 0.000001000.00000 62 D16 -0.20434 0.17569 0.000001000.00000 63 D17 0.03018 -0.01808 0.000001000.00000 64 D18 0.00964 0.04636 0.000001000.00000 65 D19 -0.20759 0.18639 0.000001000.00000 66 D20 0.02693 -0.00737 0.000001000.00000 67 D21 0.00639 0.05706 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.25954 0.15420 0.000001000.00000 70 D24 -0.20820 0.17568 0.000001000.00000 71 D25 0.20820 -0.17568 0.000001000.00000 72 D26 -0.05134 -0.02148 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.25954 -0.15420 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05134 0.02148 0.000001000.00000 77 D31 0.20434 -0.17569 0.000001000.00000 78 D32 0.20759 -0.18639 0.000001000.00000 79 D33 -0.00964 -0.04636 0.000001000.00000 80 D34 -0.00639 -0.05706 0.000001000.00000 81 D35 -0.03018 0.01808 0.000001000.00000 82 D36 -0.02693 0.00737 0.000001000.00000 83 D37 -0.08878 0.06334 0.000001000.00000 84 D38 -0.07212 -0.01264 0.000001000.00000 85 D39 0.06017 -0.00542 0.000001000.00000 86 D40 -0.09208 0.07409 0.000001000.00000 87 D41 -0.07542 -0.00190 0.000001000.00000 88 D42 0.05686 0.00532 0.000001000.00000 RFO step: Lambda0=1.521176693D-04 Lambda=-1.97041183D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04186695 RMS(Int)= 0.00693008 Iteration 2 RMS(Cart)= 0.00173085 RMS(Int)= 0.00131840 Iteration 3 RMS(Cart)= 0.00005330 RMS(Int)= 0.00131765 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00131765 ClnCor: largest displacement from symmetrization is 8.81D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60584 0.00095 0.00000 -0.00052 -0.00020 2.60564 R2 7.76130 0.00000 0.00000 -0.16215 -0.16193 7.59937 R3 2.01488 0.00028 0.00000 -0.00163 -0.00163 2.01325 R4 2.02746 0.00008 0.00000 0.00030 0.00030 2.02776 R5 2.57692 -0.00014 0.00000 -0.00389 -0.00350 2.57341 R6 2.02361 0.00064 0.00000 -0.00124 -0.00124 2.02237 R7 12.66325 0.00099 0.00000 0.09811 0.09769 12.76094 R8 2.02376 0.00019 0.00000 -0.00061 -0.00061 2.02315 R9 2.02805 -0.00005 0.00000 0.00002 0.00002 2.02807 R10 2.57692 -0.00014 0.00000 -0.00389 -0.00350 2.57341 R11 2.02805 -0.00005 0.00000 0.00002 0.00002 2.02807 R12 2.02376 0.00019 0.00000 -0.00061 -0.00061 2.02315 R13 2.60584 0.00095 0.00000 -0.00052 -0.00020 2.60564 R14 2.02361 0.00064 0.00000 -0.00124 -0.00124 2.02237 R15 2.02746 0.00008 0.00000 0.00030 0.00030 2.02776 R16 2.01488 0.00028 0.00000 -0.00163 -0.00163 2.01325 A1 1.20632 0.00006 0.00000 0.03868 0.03909 1.24541 A2 2.12698 0.00003 0.00000 0.00045 0.00063 2.12761 A3 2.11057 0.00027 0.00000 0.00229 0.00158 2.11216 A4 0.92572 -0.00003 0.00000 -0.03849 -0.03886 0.88685 A5 2.95570 -0.00036 0.00000 -0.02964 -0.03192 2.92378 A6 2.04521 -0.00029 0.00000 -0.00342 -0.00344 2.04177 A7 2.19513 -0.00009 0.00000 -0.00119 -0.00173 2.19339 A8 2.04578 0.00020 0.00000 0.00015 0.00041 2.04618 A9 2.04220 -0.00011 0.00000 0.00113 0.00140 2.04359 A10 0.18263 -0.00021 0.00000 -0.02531 -0.02573 0.15690 A11 2.11717 -0.00002 0.00000 0.00209 0.00193 2.11909 A12 2.12187 0.00000 0.00000 -0.00457 -0.00441 2.11746 A13 1.93821 0.00019 0.00000 0.02822 0.02838 1.96659 A14 2.29941 -0.00020 0.00000 -0.03111 -0.03123 2.26818 A15 2.04410 0.00002 0.00000 0.00241 0.00237 2.04647 A16 0.18263 -0.00021 0.00000 -0.02531 -0.02573 0.15690 A17 2.29941 -0.00020 0.00000 -0.03111 -0.03123 2.26818 A18 1.93821 0.00019 0.00000 0.02822 0.02838 1.96659 A19 2.12187 0.00000 0.00000 -0.00457 -0.00441 2.11746 A20 2.11717 -0.00002 0.00000 0.00209 0.00193 2.11909 A21 2.04410 0.00002 0.00000 0.00241 0.00237 2.04647 A22 2.19513 -0.00009 0.00000 -0.00119 -0.00173 2.19339 A23 2.04220 -0.00011 0.00000 0.00113 0.00140 2.04359 A24 2.04578 0.00020 0.00000 0.00015 0.00041 2.04618 A25 1.20632 0.00006 0.00000 0.03868 0.03909 1.24541 A26 2.95570 -0.00036 0.00000 -0.02964 -0.03192 2.92378 A27 0.92572 -0.00003 0.00000 -0.03849 -0.03886 0.88685 A28 2.11057 0.00027 0.00000 0.00229 0.00158 2.11216 A29 2.12698 0.00003 0.00000 0.00045 0.00063 2.12761 A30 2.04521 -0.00029 0.00000 -0.00342 -0.00344 2.04177 D1 3.07264 0.00001 0.00000 -0.00322 -0.00143 3.07121 D2 -0.08357 0.00003 0.00000 0.00426 0.00661 -0.07696 D3 -3.10968 0.00006 0.00000 -0.00796 -0.00764 -3.11732 D4 0.01729 0.00008 0.00000 -0.00049 0.00041 0.01769 D5 -0.00005 0.00017 0.00000 -0.03388 -0.03919 -0.03925 D6 3.12692 0.00019 0.00000 -0.02641 -0.03115 3.09577 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.32523 0.00012 0.00000 -0.20347 -0.20145 0.12378 D9 -0.10722 -0.00006 0.00000 0.00196 0.00352 -0.10371 D10 0.10722 0.00006 0.00000 -0.00196 -0.00352 0.10371 D11 -2.70914 0.00017 0.00000 -0.20543 -0.20496 -2.91410 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.32523 -0.00012 0.00000 0.20347 0.20145 -0.12378 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 2.70914 -0.00017 0.00000 0.20543 0.20496 2.91410 D16 -2.92262 0.00022 0.00000 0.03778 0.03779 -2.88483 D17 -3.13346 0.00001 0.00000 0.00061 0.00115 -3.13231 D18 -0.00288 0.00023 0.00000 -0.00705 -0.00741 -0.01029 D19 0.23357 0.00020 0.00000 0.03032 0.02977 0.26334 D20 0.02273 -0.00001 0.00000 -0.00685 -0.00687 0.01585 D21 -3.12988 0.00020 0.00000 -0.01451 -0.01543 3.13787 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.88761 -0.00005 0.00000 0.04511 0.04452 -2.84308 D24 0.19279 0.00021 0.00000 0.03578 0.03576 0.22856 D25 -0.19279 -0.00021 0.00000 -0.03578 -0.03576 -0.22856 D26 0.06119 -0.00026 0.00000 0.00933 0.00876 0.06995 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.88761 0.00005 0.00000 -0.04511 -0.04452 2.84308 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.06119 0.00026 0.00000 -0.00933 -0.00876 -0.06995 D31 2.92262 -0.00022 0.00000 -0.03778 -0.03779 2.88483 D32 -0.23357 -0.00020 0.00000 -0.03032 -0.02977 -0.26334 D33 0.00288 -0.00023 0.00000 0.00705 0.00741 0.01029 D34 3.12988 -0.00020 0.00000 0.01451 0.01543 -3.13787 D35 3.13346 -0.00001 0.00000 -0.00061 -0.00115 3.13231 D36 -0.02273 0.00001 0.00000 0.00685 0.00687 -0.01585 D37 -3.07264 -0.00001 0.00000 0.00322 0.00143 -3.07121 D38 0.00005 -0.00017 0.00000 0.03388 0.03919 0.03925 D39 3.10968 -0.00006 0.00000 0.00796 0.00764 3.11732 D40 0.08357 -0.00003 0.00000 -0.00426 -0.00661 0.07696 D41 -3.12692 -0.00019 0.00000 0.02641 0.03115 -3.09577 D42 -0.01729 -0.00008 0.00000 0.00049 -0.00041 -0.01769 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.118713 0.001800 NO RMS Displacement 0.042343 0.001200 NO Predicted change in Energy=-1.992424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.414325 0.071057 2.215141 2 6 0 -7.657765 1.157639 2.600070 3 6 0 -8.093707 2.199203 3.361367 4 6 0 -5.109554 -2.341875 -0.647835 5 6 0 -5.545497 -1.300312 0.113462 6 6 0 -4.788937 -0.213730 0.498391 7 1 0 -8.004696 -0.723142 1.635095 8 1 0 -6.637542 1.182976 2.277876 9 1 0 -6.565720 -1.325648 0.435656 10 1 0 -3.771595 -0.105740 0.174704 11 1 0 -5.198566 0.580469 1.078437 12 1 0 -9.431667 -0.036933 2.538828 13 1 0 -7.447683 3.014803 3.613645 14 1 0 -9.104802 2.244545 3.718304 15 1 0 -4.098459 -2.387218 -1.004772 16 1 0 -5.755579 -3.157476 -0.900113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378845 0.000000 3 C 2.438367 1.361790 0.000000 4 C 4.994035 5.411919 6.752796 0.000000 5 C 3.811546 4.084902 5.411919 1.361790 0.000000 6 C 4.021414 3.811546 4.994035 2.438367 1.378845 7 H 1.065364 2.142166 3.395296 4.026651 2.948925 8 H 2.096964 1.070190 2.080165 4.828986 3.470442 9 H 2.921420 3.470442 4.828986 2.080165 1.070190 10 H 5.074405 4.751931 5.843649 2.732583 2.139505 11 H 3.448580 2.948925 4.026651 3.395296 2.142166 12 H 1.073042 2.139505 2.732583 5.843649 4.751931 13 H 3.399390 2.126153 1.070605 7.233330 5.872803 14 H 2.731357 2.127376 1.073207 7.487352 6.183006 15 H 5.919261 6.183006 7.487352 1.073207 2.127376 16 H 5.215090 5.872803 7.233330 1.070605 2.126153 6 7 8 9 10 6 C 0.000000 7 H 3.448580 0.000000 8 H 2.921420 2.432193 0.000000 9 H 2.096964 1.967822 3.113218 0.000000 10 H 1.073042 4.520296 3.781239 3.059969 0.000000 11 H 1.065364 3.143825 1.967822 2.432193 1.823146 12 H 5.074405 1.823146 3.059969 3.781239 6.134348 13 H 5.215090 4.265812 2.407529 5.451329 5.922645 14 H 5.919261 3.789084 3.047809 5.474395 6.820854 15 H 2.731357 4.999673 5.474395 3.047809 2.589044 16 H 3.399390 4.172744 5.451329 2.407529 3.795328 11 12 13 14 15 11 H 0.000000 12 H 4.520296 0.000000 13 H 4.172744 3.795328 0.000000 14 H 4.999673 2.589044 1.830381 0.000000 15 H 3.789084 6.820854 7.856775 8.296032 0.000000 16 H 4.265812 5.922645 7.831619 7.856775 1.830381 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812694 0.142394 0.858375 2 6 0 -1.056134 1.228975 1.243304 3 6 0 -1.492077 2.270539 2.004601 4 6 0 1.492077 -2.270539 -2.004601 5 6 0 1.056134 -1.228975 -1.243304 6 6 0 1.812694 -0.142394 -0.858375 7 1 0 -1.403065 -0.651805 0.278329 8 1 0 -0.035911 1.254312 0.921110 9 1 0 0.035911 -1.254312 -0.921110 10 1 0 2.830036 -0.034404 -1.182062 11 1 0 1.403065 0.651805 -0.278329 12 1 0 -2.830036 0.034404 1.182062 13 1 0 -0.846052 3.086139 2.256879 14 1 0 -2.503171 2.315882 2.361538 15 1 0 2.503171 -2.315882 -2.361538 16 1 0 0.846052 -3.086139 -2.256879 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3473556 1.0013261 0.8943516 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 191.7163223234 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.458611671 A.U. after 11 cycles Convg = 0.2189D-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 -0.000003102 -0.002760671 0.002103562 2 6 0.000749306 0.000579903 0.000423081 3 6 -0.001841671 0.001654277 -0.000184857 4 6 0.001841671 -0.001654277 0.000184857 5 6 -0.000749306 -0.000579903 -0.000423081 6 6 0.000003102 0.002760671 -0.002103562 7 1 0.000231946 -0.000200303 -0.000444004 8 1 0.000840070 0.000421039 -0.000103806 9 1 -0.000840070 -0.000421039 0.000103806 10 1 0.000601292 -0.001120095 0.001485891 11 1 -0.000231946 0.000200303 0.000444004 12 1 -0.000601292 0.001120095 -0.001485891 13 1 0.000230754 0.000185015 0.000431047 14 1 0.000264277 -0.000032717 0.000788359 15 1 -0.000264277 0.000032717 -0.000788359 16 1 -0.000230754 -0.000185015 -0.000431047 ------------------------------------------------------------------- Cartesian Forces: Max 0.002760671 RMS 0.001025917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002025716 RMS 0.000433004 Search for a saddle point. Step number 48 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00053 0.00013 0.00250 0.00433 0.00745 Eigenvalues --- 0.00877 0.00886 0.01064 0.01467 0.01591 Eigenvalues --- 0.01876 0.02134 0.02315 0.03204 0.04936 Eigenvalues --- 0.12316 0.14734 0.15630 0.15764 0.15888 Eigenvalues --- 0.15974 0.15975 0.15989 0.16000 0.16094 Eigenvalues --- 0.19068 0.19918 0.21046 0.34383 0.34435 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34473 0.34595 0.34693 0.39763 0.45217 Eigenvalues --- 0.46190 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D15 D8 D13 D19 1 0.35971 -0.35971 0.27171 -0.27171 0.26804 D32 D28 D23 D16 D31 1 -0.26804 -0.26460 0.26460 0.26050 -0.26050 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03436 0.00276 0.00037 -0.00053 2 R2 -0.40996 0.05590 -0.00037 0.00013 3 R3 0.00210 0.00250 0.00000 0.00250 4 R4 0.00153 0.00025 0.00000 0.00433 5 R5 0.02700 0.00443 0.00000 0.00745 6 R6 0.00066 0.00498 -0.00022 0.00877 7 R7 0.30291 -0.01882 0.00000 0.00886 8 R8 -0.00057 0.00159 0.00000 0.01064 9 R9 -0.00032 -0.00060 -0.00079 0.01467 10 R10 0.02700 0.00443 0.00000 0.01591 11 R11 -0.00032 -0.00060 -0.00089 0.01876 12 R12 -0.00057 0.00159 0.00000 0.02134 13 R13 0.03436 0.00276 0.00058 0.02315 14 R14 0.00066 0.00498 0.00201 0.03204 15 R15 0.00153 0.00025 0.00006 0.04936 16 R16 0.00210 0.00250 -0.00060 0.12316 17 A1 0.09002 -0.00961 0.00059 0.14734 18 A2 0.04796 -0.00311 0.00007 0.15630 19 A3 -0.04861 0.00561 0.00000 0.15764 20 A4 -0.05626 0.01443 0.00000 0.15888 21 A5 -0.03877 -0.00406 -0.00070 0.15974 22 A6 0.00717 -0.00314 0.00000 0.15975 23 A7 -0.00276 0.00522 0.00000 0.15989 24 A8 -0.00162 -0.00280 0.00000 0.16000 25 A9 0.00440 -0.00246 -0.00080 0.16094 26 A10 -0.07659 0.01920 0.00000 0.19068 27 A11 -0.01622 -0.00749 -0.00025 0.19918 28 A12 0.01992 0.01149 0.00000 0.21046 29 A13 0.04999 -0.01677 0.00053 0.34383 30 A14 -0.04324 0.01912 0.00022 0.34435 31 A15 -0.00399 -0.00347 0.00000 0.34437 32 A16 -0.07659 0.01920 0.00000 0.34437 33 A17 -0.04324 0.01912 -0.00017 0.34439 34 A18 0.04999 -0.01677 0.00000 0.34441 35 A19 0.01992 0.01149 0.00000 0.34441 36 A20 -0.01622 -0.00749 -0.00057 0.34473 37 A21 -0.00399 -0.00347 0.00000 0.34595 38 A22 -0.00276 0.00522 0.00115 0.34693 39 A23 0.00440 -0.00246 0.00115 0.39763 40 A24 -0.00162 -0.00280 0.00000 0.45217 41 A25 0.09002 -0.00961 0.00227 0.46190 42 A26 -0.03877 -0.00406 0.00000 0.47172 43 A27 -0.05626 0.01443 0.000001000.00000 44 A28 -0.04861 0.00561 0.000001000.00000 45 A29 0.04796 -0.00311 0.000001000.00000 46 A30 0.00717 -0.00314 0.000001000.00000 47 D1 0.08666 -0.07811 0.000001000.00000 48 D2 0.09108 -0.08566 0.000001000.00000 49 D3 -0.05975 0.00310 0.000001000.00000 50 D4 -0.05533 -0.00445 0.000001000.00000 51 D5 0.06610 -0.00941 0.000001000.00000 52 D6 0.07052 -0.01697 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.10028 0.27171 0.000001000.00000 55 D9 0.15884 -0.08800 0.000001000.00000 56 D10 -0.15884 0.08800 0.000001000.00000 57 D11 -0.25912 0.35971 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.10028 -0.27171 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.25912 -0.35971 0.000001000.00000 62 D16 -0.20805 0.26050 0.000001000.00000 63 D17 0.02918 -0.00524 0.000001000.00000 64 D18 0.01115 0.02770 0.000001000.00000 65 D19 -0.21244 0.26804 0.000001000.00000 66 D20 0.02479 0.00230 0.000001000.00000 67 D21 0.00676 0.03525 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.26142 0.26460 0.000001000.00000 70 D24 -0.21125 0.24410 0.000001000.00000 71 D25 0.21125 -0.24410 0.000001000.00000 72 D26 -0.05017 0.02051 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.26142 -0.26460 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05017 -0.02051 0.000001000.00000 77 D31 0.20805 -0.26050 0.000001000.00000 78 D32 0.21244 -0.26804 0.000001000.00000 79 D33 -0.01115 -0.02770 0.000001000.00000 80 D34 -0.00676 -0.03525 0.000001000.00000 81 D35 -0.02918 0.00524 0.000001000.00000 82 D36 -0.02479 -0.00230 0.000001000.00000 83 D37 -0.08666 0.07811 0.000001000.00000 84 D38 -0.06610 0.00941 0.000001000.00000 85 D39 0.05975 -0.00310 0.000001000.00000 86 D40 -0.09108 0.08566 0.000001000.00000 87 D41 -0.07052 0.01697 0.000001000.00000 88 D42 0.05533 0.00445 0.000001000.00000 RFO step: Lambda0=1.922103865D-04 Lambda=-4.78194228D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.05847742 RMS(Int)= 0.01328714 Iteration 2 RMS(Cart)= 0.00462173 RMS(Int)= 0.00194527 Iteration 3 RMS(Cart)= 0.00015081 RMS(Int)= 0.00194107 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00194107 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60564 0.00172 0.00000 0.00520 0.00620 2.61184 R2 7.59937 -0.00051 0.00000 -0.18663 -0.18610 7.41328 R3 2.01325 0.00048 0.00000 -0.00062 -0.00062 2.01262 R4 2.02776 0.00001 0.00000 0.00040 0.00040 2.02816 R5 2.57341 0.00038 0.00000 0.00094 0.00205 2.57547 R6 2.02237 0.00084 0.00000 0.00081 0.00081 2.02318 R7 12.76094 0.00203 0.00000 0.17281 0.17166 12.93259 R8 2.02315 0.00038 0.00000 0.00064 0.00064 2.02379 R9 2.02807 0.00001 0.00000 -0.00005 -0.00005 2.02802 R10 2.57341 0.00038 0.00000 0.00094 0.00205 2.57547 R11 2.02807 0.00001 0.00000 -0.00005 -0.00005 2.02802 R12 2.02315 0.00038 0.00000 0.00064 0.00064 2.02379 R13 2.60564 0.00172 0.00000 0.00520 0.00620 2.61184 R14 2.02237 0.00084 0.00000 0.00081 0.00081 2.02318 R15 2.02776 0.00001 0.00000 0.00040 0.00040 2.02816 R16 2.01325 0.00048 0.00000 -0.00062 -0.00062 2.01262 A1 1.24541 0.00000 0.00000 0.05336 0.05399 1.29941 A2 2.12761 -0.00009 0.00000 0.00525 0.00611 2.13372 A3 2.11216 0.00007 0.00000 -0.01222 -0.01535 2.09681 A4 0.88685 -0.00012 0.00000 -0.05143 -0.05069 0.83617 A5 2.92378 -0.00009 0.00000 -0.03498 -0.03802 2.88577 A6 2.04177 0.00004 0.00000 0.00625 0.00791 2.04967 A7 2.19339 -0.00007 0.00000 -0.00495 -0.00663 2.18677 A8 2.04618 0.00046 0.00000 0.00362 0.00446 2.05064 A9 2.04359 -0.00040 0.00000 0.00135 0.00219 2.04578 A10 0.15690 -0.00032 0.00000 -0.03788 -0.03885 0.11805 A11 2.11909 -0.00015 0.00000 0.00266 0.00215 2.12124 A12 2.11746 0.00042 0.00000 -0.00266 -0.00211 2.11535 A13 1.96659 0.00017 0.00000 0.03932 0.03977 2.00636 A14 2.26818 0.00012 0.00000 -0.03823 -0.03882 2.22936 A15 2.04647 -0.00027 0.00000 0.00011 0.00006 2.04653 A16 0.15690 -0.00032 0.00000 -0.03788 -0.03885 0.11805 A17 2.26818 0.00012 0.00000 -0.03823 -0.03882 2.22936 A18 1.96659 0.00017 0.00000 0.03932 0.03977 2.00636 A19 2.11746 0.00042 0.00000 -0.00266 -0.00211 2.11535 A20 2.11909 -0.00015 0.00000 0.00266 0.00215 2.12124 A21 2.04647 -0.00027 0.00000 0.00011 0.00006 2.04653 A22 2.19339 -0.00007 0.00000 -0.00495 -0.00663 2.18677 A23 2.04359 -0.00040 0.00000 0.00135 0.00219 2.04578 A24 2.04618 0.00046 0.00000 0.00362 0.00446 2.05064 A25 1.24541 0.00000 0.00000 0.05336 0.05399 1.29941 A26 2.92378 -0.00009 0.00000 -0.03498 -0.03802 2.88577 A27 0.88685 -0.00012 0.00000 -0.05143 -0.05069 0.83617 A28 2.11216 0.00007 0.00000 -0.01222 -0.01535 2.09681 A29 2.12761 -0.00009 0.00000 0.00525 0.00611 2.13372 A30 2.04177 0.00004 0.00000 0.00625 0.00791 2.04967 D1 3.07121 0.00009 0.00000 0.01977 0.01955 3.09076 D2 -0.07696 0.00016 0.00000 0.02503 0.02649 -0.05047 D3 -3.11732 -0.00018 0.00000 -0.01654 -0.01707 -3.13438 D4 0.01769 -0.00011 0.00000 -0.01128 -0.01013 0.00756 D5 -0.03925 0.00023 0.00000 -0.03036 -0.03851 -0.07776 D6 3.09577 0.00030 0.00000 -0.02510 -0.03158 3.06419 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.12378 0.00050 0.00000 -0.21900 -0.21594 -0.09216 D9 -0.10371 0.00028 0.00000 0.03578 0.03756 -0.06615 D10 0.10371 -0.00028 0.00000 -0.03578 -0.03756 0.06615 D11 -2.91410 0.00022 0.00000 -0.25478 -0.25350 3.11559 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.12378 -0.00050 0.00000 0.21900 0.21594 0.09216 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 2.91410 -0.00022 0.00000 0.25478 0.25350 -3.11559 D16 -2.88483 0.00015 0.00000 -0.01603 -0.01623 -2.90106 D17 -3.13231 0.00002 0.00000 -0.00950 -0.00895 -3.14126 D18 -0.01029 0.00032 0.00000 -0.00242 -0.00165 -0.01194 D19 0.26334 0.00007 0.00000 -0.02129 -0.02316 0.24018 D20 0.01585 -0.00006 0.00000 -0.01476 -0.01587 -0.00002 D21 3.13787 0.00024 0.00000 -0.00768 -0.00857 3.12930 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.84308 -0.00024 0.00000 -0.02466 -0.02494 -2.86803 D24 0.22856 0.00016 0.00000 -0.00257 -0.00301 0.22554 D25 -0.22856 -0.00016 0.00000 0.00257 0.00301 -0.22554 D26 0.06995 -0.00040 0.00000 -0.02209 -0.02193 0.04802 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.84308 0.00024 0.00000 0.02466 0.02494 2.86803 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.06995 0.00040 0.00000 0.02209 0.02193 -0.04802 D31 2.88483 -0.00015 0.00000 0.01603 0.01623 2.90106 D32 -0.26334 -0.00007 0.00000 0.02129 0.02316 -0.24018 D33 0.01029 -0.00032 0.00000 0.00242 0.00165 0.01194 D34 -3.13787 -0.00024 0.00000 0.00768 0.00857 -3.12930 D35 3.13231 -0.00002 0.00000 0.00950 0.00895 3.14126 D36 -0.01585 0.00006 0.00000 0.01476 0.01587 0.00002 D37 -3.07121 -0.00009 0.00000 -0.01977 -0.01955 -3.09076 D38 0.03925 -0.00023 0.00000 0.03036 0.03851 0.07776 D39 3.11732 0.00018 0.00000 0.01654 0.01707 3.13438 D40 0.07696 -0.00016 0.00000 -0.02503 -0.02649 0.05047 D41 -3.09577 -0.00030 0.00000 0.02510 0.03158 -3.06419 D42 -0.01769 0.00011 0.00000 0.01128 0.01013 -0.00756 Item Value Threshold Converged? Maximum Force 0.002026 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.186392 0.001800 NO RMS Displacement 0.060603 0.001200 NO Predicted change in Energy=-1.168649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.363948 0.112910 2.197984 2 6 0 -7.639242 1.214978 2.610923 3 6 0 -8.118784 2.226584 3.388180 4 6 0 -5.084478 -2.369256 -0.674648 5 6 0 -5.564020 -1.357650 0.102609 6 6 0 -4.839314 -0.255583 0.515548 7 1 0 -7.937559 -0.654217 1.594657 8 1 0 -6.618291 1.281610 2.295576 9 1 0 -6.584971 -1.424283 0.417956 10 1 0 -3.834978 -0.109427 0.166513 11 1 0 -5.265703 0.511545 1.118875 12 1 0 -9.368283 -0.033245 2.547019 13 1 0 -7.502278 3.054651 3.673040 14 1 0 -9.135798 2.230227 3.730797 15 1 0 -4.067464 -2.372900 -1.017265 16 1 0 -5.700984 -3.197323 -0.959508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382125 0.000000 3 C 2.438091 1.362878 0.000000 4 C 5.016781 5.492588 6.843634 0.000000 5 C 3.793777 4.149289 5.492588 1.362878 0.000000 6 C 3.922936 3.793777 5.016781 2.438091 1.382125 7 H 1.065034 2.148414 3.398320 4.028793 2.890452 8 H 2.103022 1.070619 2.082844 4.950115 3.589748 9 H 2.948936 3.589748 4.950115 2.082844 1.070619 10 H 4.968690 4.711858 5.846971 2.715811 2.133478 11 H 3.304922 2.890452 4.028793 3.398320 2.148414 12 H 1.073255 2.133478 2.715811 5.846971 4.711858 13 H 3.401779 2.128673 1.070943 7.359817 5.997768 14 H 2.725490 2.127094 1.073181 7.548271 6.228500 15 H 5.914124 6.228500 7.548271 1.073181 2.127094 16 H 5.293277 5.997768 7.359817 1.070943 2.128673 6 7 8 9 10 6 C 0.000000 7 H 3.304922 0.000000 8 H 2.948936 2.445237 0.000000 9 H 2.103022 1.951184 3.293695 0.000000 10 H 1.073255 4.378077 3.770242 3.058517 0.000000 11 H 1.065034 2.953673 1.951184 2.445237 1.827450 12 H 4.968690 1.827450 3.058517 3.770242 6.024124 13 H 5.293277 4.273739 2.412988 5.612296 5.979649 14 H 5.914124 3.784031 3.049193 5.553114 6.802705 15 H 2.725490 4.975303 5.553114 3.049193 2.564895 16 H 3.401779 4.241864 5.612296 2.412988 3.779550 11 12 13 14 15 11 H 0.000000 12 H 4.378077 0.000000 13 H 4.241864 3.779550 0.000000 14 H 4.975303 2.564895 1.830682 0.000000 15 H 3.784031 6.802705 7.953315 8.331920 0.000000 16 H 4.273739 5.979649 7.987011 7.953315 1.830682 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762317 0.184247 0.841218 2 6 0 -1.037611 1.286314 1.254157 3 6 0 -1.517153 2.297920 2.031414 4 6 0 1.517153 -2.297920 -2.031414 5 6 0 1.037611 -1.286314 -1.254157 6 6 0 1.762317 -0.184247 -0.841218 7 1 0 -1.335928 -0.582881 0.237891 8 1 0 -0.016660 1.352946 0.938810 9 1 0 0.016660 -1.352946 -0.938810 10 1 0 2.766652 -0.038091 -1.190253 11 1 0 1.335928 0.582881 -0.237891 12 1 0 -2.766652 0.038091 1.190253 13 1 0 -0.900647 3.125987 2.316274 14 1 0 -2.534167 2.301563 2.374031 15 1 0 2.534167 -2.301563 -2.374031 16 1 0 0.900647 -3.125987 -2.316274 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9519681 0.9803346 0.8837146 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 191.5232429093 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) 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) = -231.458853480 A.U. after 11 cycles Convg = 0.3772D-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 0.001944390 -0.000990567 0.004468821 2 6 -0.000929106 0.001076068 0.000102699 3 6 -0.000502617 -0.000264169 -0.000393570 4 6 0.000502617 0.000264169 0.000393570 5 6 0.000929106 -0.001076068 -0.000102699 6 6 -0.001944390 0.000990567 -0.004468821 7 1 0.000073669 0.000405878 -0.000532493 8 1 0.000329115 0.000901892 -0.000227227 9 1 -0.000329115 -0.000901892 0.000227227 10 1 0.000949414 -0.000345135 0.002813151 11 1 -0.000073669 -0.000405878 0.000532493 12 1 -0.000949414 0.000345135 -0.002813151 13 1 0.000118002 0.000017525 0.000063100 14 1 0.000180481 0.000135530 0.000674288 15 1 -0.000180481 -0.000135530 -0.000674288 16 1 -0.000118002 -0.000017525 -0.000063100 ------------------------------------------------------------------- Cartesian Forces: Max 0.004468821 RMS 0.001260398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001615721 RMS 0.000516819 Search for a saddle point. Step number 49 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00074 0.00002 0.00252 0.00445 0.00726 Eigenvalues --- 0.00894 0.00896 0.01037 0.01429 0.01586 Eigenvalues --- 0.01851 0.02134 0.02336 0.03159 0.05060 Eigenvalues --- 0.13006 0.14686 0.15686 0.15873 0.15952 Eigenvalues --- 0.15979 0.15989 0.15994 0.16000 0.16094 Eigenvalues --- 0.19282 0.19865 0.21112 0.34383 0.34435 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34473 0.34595 0.34691 0.39428 0.45217 Eigenvalues --- 0.46173 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D11 D13 D8 D32 1 -0.38437 0.38437 -0.28527 0.28527 -0.24419 D19 D28 D23 D31 D16 1 0.24419 -0.24399 0.24399 -0.22652 0.22652 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03709 -0.00025 -0.00021 -0.00074 2 R2 -0.41537 0.19625 -0.00062 0.00002 3 R3 0.00237 0.00351 0.00000 0.00252 4 R4 0.00171 0.00004 0.00000 0.00445 5 R5 0.02542 0.00724 0.00000 0.00726 6 R6 0.00083 0.00407 -0.00053 0.00894 7 R7 0.28001 -0.08908 0.00000 0.00896 8 R8 -0.00039 0.00103 0.00000 0.01037 9 R9 -0.00015 -0.00033 -0.00057 0.01429 10 R10 0.02542 0.00724 0.00000 0.01586 11 R11 -0.00015 -0.00033 -0.00081 0.01851 12 R12 -0.00039 0.00103 0.00000 0.02134 13 R13 0.03709 -0.00025 -0.00002 0.02336 14 R14 0.00083 0.00407 0.00243 0.03159 15 R15 0.00171 0.00004 -0.00074 0.05060 16 R16 0.00237 0.00351 -0.00252 0.13006 17 A1 0.09256 -0.04466 0.00095 0.14686 18 A2 0.04644 -0.00722 -0.00007 0.15686 19 A3 -0.03835 0.01338 0.00000 0.15873 20 A4 -0.05508 0.04303 0.00000 0.15952 21 A5 -0.05687 0.03887 -0.00070 0.15979 22 A6 -0.00039 -0.00628 0.00000 0.15989 23 A7 -0.00622 0.00884 0.00000 0.15994 24 A8 0.00009 -0.00859 0.00000 0.16000 25 A9 0.00612 -0.00025 0.00130 0.16094 26 A10 -0.07678 0.04078 0.00000 0.19282 27 A11 -0.01695 -0.00459 -0.00026 0.19865 28 A12 0.02096 0.00644 0.00000 0.21112 29 A13 0.05150 -0.03847 0.00000 0.34383 30 A14 -0.04562 0.03878 0.00001 0.34435 31 A15 -0.00412 -0.00179 0.00000 0.34437 32 A16 -0.07678 0.04078 0.00000 0.34437 33 A17 -0.04562 0.03878 -0.00017 0.34439 34 A18 0.05150 -0.03847 0.00000 0.34441 35 A19 0.02096 0.00644 0.00000 0.34441 36 A20 -0.01695 -0.00459 -0.00023 0.34473 37 A21 -0.00412 -0.00179 0.00000 0.34595 38 A22 -0.00622 0.00884 0.00070 0.34691 39 A23 0.00612 -0.00025 -0.00210 0.39428 40 A24 0.00009 -0.00859 0.00000 0.45217 41 A25 0.09256 -0.04466 0.00093 0.46173 42 A26 -0.05687 0.03887 0.00000 0.47172 43 A27 -0.05508 0.04303 0.000001000.00000 44 A28 -0.03835 0.01338 0.000001000.00000 45 A29 0.04644 -0.00722 0.000001000.00000 46 A30 -0.00039 -0.00628 0.000001000.00000 47 D1 0.07473 -0.06341 0.000001000.00000 48 D2 0.08681 -0.08112 0.000001000.00000 49 D3 -0.06701 0.02550 0.000001000.00000 50 D4 -0.05493 0.00779 0.000001000.00000 51 D5 0.04256 0.02353 0.000001000.00000 52 D6 0.05464 0.00582 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.09235 0.28527 0.000001000.00000 55 D9 0.16026 -0.09910 0.000001000.00000 56 D10 -0.16026 0.09910 0.000001000.00000 57 D11 -0.25261 0.38437 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.09235 -0.28527 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.25261 -0.38437 0.000001000.00000 62 D16 -0.21428 0.22652 0.000001000.00000 63 D17 0.02846 0.00374 0.000001000.00000 64 D18 0.01715 0.00894 0.000001000.00000 65 D19 -0.22632 0.24419 0.000001000.00000 66 D20 0.01641 0.02141 0.000001000.00000 67 D21 0.00511 0.02660 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.26519 0.24399 0.000001000.00000 70 D24 -0.21951 0.20524 0.000001000.00000 71 D25 0.21951 -0.20524 0.000001000.00000 72 D26 -0.04569 0.03875 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.26519 -0.24399 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04569 -0.03875 0.000001000.00000 77 D31 0.21428 -0.22652 0.000001000.00000 78 D32 0.22632 -0.24419 0.000001000.00000 79 D33 -0.01715 -0.00894 0.000001000.00000 80 D34 -0.00511 -0.02660 0.000001000.00000 81 D35 -0.02846 -0.00374 0.000001000.00000 82 D36 -0.01641 -0.02141 0.000001000.00000 83 D37 -0.07473 0.06341 0.000001000.00000 84 D38 -0.04256 -0.02353 0.000001000.00000 85 D39 0.06701 -0.02550 0.000001000.00000 86 D40 -0.08681 0.08112 0.000001000.00000 87 D41 -0.05464 -0.00582 0.000001000.00000 88 D42 0.05493 -0.00779 0.000001000.00000 RFO step: Lambda0=5.352120430D-05 Lambda=-8.15648344D-04. 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)= 0.04700925 RMS(Int)= 0.00680161 Iteration 2 RMS(Cart)= 0.00971119 RMS(Int)= 0.00228347 Iteration 3 RMS(Cart)= 0.00003075 RMS(Int)= 0.00228230 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00228230 ClnCor: largest displacement from symmetrization is 2.59D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61184 0.00039 0.00000 0.00544 0.00505 2.61689 R2 7.41328 -0.00068 0.00000 -0.19776 -0.19509 7.21819 R3 2.01262 0.00004 0.00000 -0.00042 -0.00042 2.01220 R4 2.02816 -0.00007 0.00000 0.00045 0.00045 2.02861 R5 2.57547 -0.00143 0.00000 -0.00018 0.00209 2.57755 R6 2.02318 0.00044 0.00000 0.00322 0.00322 2.02640 R7 12.93259 0.00162 0.00000 0.15904 0.15683 13.08942 R8 2.02379 0.00010 0.00000 0.00124 0.00124 2.02503 R9 2.02802 0.00004 0.00000 -0.00052 -0.00052 2.02750 R10 2.57547 -0.00143 0.00000 -0.00018 0.00209 2.57755 R11 2.02802 0.00004 0.00000 -0.00052 -0.00052 2.02750 R12 2.02379 0.00010 0.00000 0.00124 0.00124 2.02503 R13 2.61184 0.00039 0.00000 0.00544 0.00505 2.61689 R14 2.02318 0.00044 0.00000 0.00322 0.00322 2.02640 R15 2.02816 -0.00007 0.00000 0.00045 0.00045 2.02861 R16 2.01262 0.00004 0.00000 -0.00042 -0.00042 2.01220 A1 1.29941 0.00088 0.00000 0.05751 0.05792 1.35732 A2 2.13372 -0.00001 0.00000 0.00466 0.00459 2.13831 A3 2.09681 0.00044 0.00000 -0.00885 -0.00876 2.08806 A4 0.83617 -0.00093 0.00000 -0.05248 -0.05310 0.78306 A5 2.88577 -0.00130 0.00000 -0.04981 -0.05071 2.83505 A6 2.04967 -0.00037 0.00000 0.00283 0.00270 2.05237 A7 2.18677 0.00001 0.00000 -0.00122 0.00350 2.19026 A8 2.05064 0.00070 0.00000 0.00372 0.00137 2.05201 A9 2.04578 -0.00071 0.00000 -0.00250 -0.00487 2.04091 A10 0.11805 -0.00043 0.00000 -0.03246 -0.02905 0.08901 A11 2.12124 -0.00036 0.00000 -0.00394 -0.00230 2.11894 A12 2.11535 0.00058 0.00000 0.00681 0.00510 2.12045 A13 2.00636 0.00005 0.00000 0.03214 0.03055 2.03691 A14 2.22936 0.00017 0.00000 -0.02914 -0.02743 2.20193 A15 2.04653 -0.00022 0.00000 -0.00265 -0.00275 2.04378 A16 0.11805 -0.00043 0.00000 -0.03246 -0.02905 0.08901 A17 2.22936 0.00017 0.00000 -0.02914 -0.02743 2.20193 A18 2.00636 0.00005 0.00000 0.03214 0.03055 2.03691 A19 2.11535 0.00058 0.00000 0.00681 0.00510 2.12045 A20 2.12124 -0.00036 0.00000 -0.00394 -0.00230 2.11894 A21 2.04653 -0.00022 0.00000 -0.00265 -0.00275 2.04378 A22 2.18677 0.00001 0.00000 -0.00122 0.00350 2.19026 A23 2.04578 -0.00071 0.00000 -0.00250 -0.00487 2.04091 A24 2.05064 0.00070 0.00000 0.00372 0.00137 2.05201 A25 1.29941 0.00088 0.00000 0.05751 0.05792 1.35732 A26 2.88577 -0.00130 0.00000 -0.04981 -0.05071 2.83505 A27 0.83617 -0.00093 0.00000 -0.05248 -0.05310 0.78306 A28 2.09681 0.00044 0.00000 -0.00885 -0.00876 2.08806 A29 2.13372 -0.00001 0.00000 0.00466 0.00459 2.13831 A30 2.04967 -0.00037 0.00000 0.00283 0.00270 2.05237 D1 3.09076 0.00016 0.00000 -0.02066 -0.01365 3.07711 D2 -0.05047 0.00042 0.00000 -0.02043 -0.01669 -0.06717 D3 -3.13438 -0.00044 0.00000 -0.01661 -0.01207 3.13673 D4 0.00756 -0.00018 0.00000 -0.01638 -0.01511 -0.00755 D5 -0.07776 0.00028 0.00000 -0.03594 -0.03085 -0.10861 D6 3.06419 0.00055 0.00000 -0.03571 -0.03389 3.03030 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.09216 0.00091 0.00000 -0.03529 -0.03526 -0.12741 D9 -0.06615 0.00063 0.00000 -0.00757 -0.00513 -0.07128 D10 0.06615 -0.00063 0.00000 0.00757 0.00513 0.07128 D11 3.11559 0.00028 0.00000 -0.02772 -0.03013 3.08546 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.09216 -0.00091 0.00000 0.03529 0.03526 0.12741 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.11559 -0.00028 0.00000 0.02772 0.03013 -3.08546 D16 -2.90106 0.00012 0.00000 0.16111 0.16082 -2.74024 D17 -3.14126 0.00019 0.00000 -0.00753 -0.00746 3.13446 D18 -0.01194 0.00031 0.00000 0.01358 0.01088 -0.00106 D19 0.24018 -0.00014 0.00000 0.16088 0.16385 0.40403 D20 -0.00002 -0.00008 0.00000 -0.00776 -0.00444 -0.00445 D21 3.12930 0.00005 0.00000 0.01335 0.01391 -3.13998 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.86803 -0.00027 0.00000 0.15298 0.15288 -2.71515 D24 0.22554 0.00000 0.00000 0.16197 0.16372 0.38926 D25 -0.22554 0.00000 0.00000 -0.16197 -0.16372 -0.38926 D26 0.04802 -0.00026 0.00000 -0.00898 -0.01084 0.03718 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.86803 0.00027 0.00000 -0.15298 -0.15288 2.71515 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.04802 0.00026 0.00000 0.00898 0.01084 -0.03718 D31 2.90106 -0.00012 0.00000 -0.16111 -0.16082 2.74024 D32 -0.24018 0.00014 0.00000 -0.16088 -0.16385 -0.40403 D33 0.01194 -0.00031 0.00000 -0.01358 -0.01088 0.00106 D34 -3.12930 -0.00005 0.00000 -0.01335 -0.01391 3.13998 D35 3.14126 -0.00019 0.00000 0.00753 0.00746 -3.13446 D36 0.00002 0.00008 0.00000 0.00776 0.00444 0.00445 D37 -3.09076 -0.00016 0.00000 0.02066 0.01365 -3.07711 D38 0.07776 -0.00028 0.00000 0.03594 0.03085 0.10861 D39 3.13438 0.00044 0.00000 0.01661 0.01207 -3.13673 D40 0.05047 -0.00042 0.00000 0.02043 0.01669 0.06717 D41 -3.06419 -0.00055 0.00000 0.03571 0.03389 -3.03030 D42 -0.00756 0.00018 0.00000 0.01638 0.01511 0.00755 Item Value Threshold Converged? Maximum Force 0.001616 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.164128 0.001800 NO RMS Displacement 0.056316 0.001200 NO Predicted change in Energy=-4.299214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.306469 0.142507 2.190628 2 6 0 -7.619716 1.259365 2.636343 3 6 0 -8.143229 2.255680 3.406887 4 6 0 -5.060033 -2.398353 -0.693355 5 6 0 -5.583546 -1.402037 0.077189 6 6 0 -4.896793 -0.285179 0.522904 7 1 0 -7.850706 -0.606092 1.585893 8 1 0 -6.588639 1.352305 2.356845 9 1 0 -6.614623 -1.494978 0.356687 10 1 0 -3.895645 -0.105592 0.179624 11 1 0 -5.352556 0.463419 1.127639 12 1 0 -9.307617 -0.037080 2.533908 13 1 0 -7.548400 3.089908 3.720840 14 1 0 -9.166261 2.235850 3.729601 15 1 0 -4.037001 -2.378522 -1.016069 16 1 0 -5.654862 -3.232581 -1.007308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384797 0.000000 3 C 2.443652 1.363983 0.000000 4 C 5.031170 5.569359 6.926623 0.000000 5 C 3.777108 4.216434 5.569359 1.363983 0.000000 6 C 3.819699 3.777108 5.031170 2.443652 1.384797 7 H 1.064812 2.153307 3.404604 4.024305 2.837205 8 H 2.107648 1.072323 2.082169 5.070285 3.713953 9 H 2.984466 3.713953 5.070285 2.082169 1.072323 10 H 4.853973 4.665541 5.833764 2.715629 2.130791 11 H 3.155714 2.837205 4.024305 3.404604 2.153307 12 H 1.073494 2.130791 2.715629 5.833764 4.665541 13 H 3.406375 2.128875 1.071599 7.469812 6.108553 14 H 2.736744 2.130854 1.072908 7.609171 6.277753 15 H 5.904816 6.277753 7.609171 1.072908 2.130854 16 H 5.352479 6.108553 7.469812 1.071599 2.128875 6 7 8 9 10 6 C 0.000000 7 H 3.155714 0.000000 8 H 2.984466 2.454078 0.000000 9 H 2.107648 1.956775 3.479703 0.000000 10 H 1.073494 4.227363 3.757389 3.058527 0.000000 11 H 1.064812 2.755831 1.956775 2.454078 1.828960 12 H 4.853973 1.828960 3.058527 3.757389 5.902269 13 H 5.352479 4.278996 2.408503 5.762868 6.007832 14 H 5.904816 3.795103 3.051106 5.639724 6.772303 15 H 2.736744 4.945308 5.639724 3.051106 2.572134 16 H 3.406375 4.294749 5.762868 2.408503 3.779115 11 12 13 14 15 11 H 0.000000 12 H 4.227363 0.000000 13 H 4.294749 3.779115 0.000000 14 H 4.945308 2.572134 1.829472 0.000000 15 H 3.795103 6.772303 8.041888 8.373956 0.000000 16 H 4.278996 6.007832 8.118789 8.041888 1.829472 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704838 0.213843 0.833862 2 6 0 -1.018085 1.330701 1.279577 3 6 0 -1.541598 2.327017 2.050121 4 6 0 1.541598 -2.327017 -2.050121 5 6 0 1.018085 -1.330701 -1.279577 6 6 0 1.704838 -0.213843 -0.833862 7 1 0 -1.249075 -0.534756 0.229127 8 1 0 0.012992 1.423642 1.000079 9 1 0 -0.012992 -1.423642 -1.000079 10 1 0 2.705986 -0.034256 -1.177142 11 1 0 1.249075 0.534756 -0.229127 12 1 0 -2.705986 0.034256 1.177142 13 1 0 -0.946769 3.161245 2.364074 14 1 0 -2.564630 2.307186 2.372835 15 1 0 2.564630 -2.307186 -2.372835 16 1 0 0.946769 -3.161245 -2.364074 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5864187 0.9617709 0.8742948 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 191.3270781470 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) 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) = -231.459427134 A.U. after 11 cycles Convg = 0.2346D-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 0.002709229 0.000353780 0.006397365 2 6 -0.000599985 0.001809696 0.000323181 3 6 0.000936537 -0.002249823 -0.000175624 4 6 -0.000936537 0.002249823 0.000175624 5 6 0.000599985 -0.001809696 -0.000323181 6 6 -0.002709229 -0.000353780 -0.006397365 7 1 0.000493292 0.000684578 -0.000316053 8 1 -0.000696409 0.001105148 -0.000758306 9 1 0.000696409 -0.001105148 0.000758306 10 1 0.001224231 -0.000265776 0.003938289 11 1 -0.000493292 -0.000684578 0.000316053 12 1 -0.001224231 0.000265776 -0.003938289 13 1 -0.000121677 -0.000201611 -0.000392254 14 1 -0.000244857 -0.000023324 -0.000027187 15 1 0.000244857 0.000023324 0.000027187 16 1 0.000121677 0.000201611 0.000392254 ------------------------------------------------------------------- Cartesian Forces: Max 0.006397365 RMS 0.001809048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003049771 RMS 0.000849786 Search for a saddle point. Step number 50 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00117 -0.00056 0.00257 0.00467 0.00700 Eigenvalues --- 0.00899 0.00911 0.01017 0.01413 0.01595 Eigenvalues --- 0.01853 0.02134 0.02352 0.03108 0.05059 Eigenvalues --- 0.12934 0.14568 0.15655 0.15705 0.15917 Eigenvalues --- 0.15974 0.15984 0.15989 0.16000 0.16092 Eigenvalues --- 0.17125 0.17178 0.21057 0.34383 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34473 0.34595 0.34688 0.38820 0.45217 Eigenvalues --- 0.46061 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D15 D11 D24 1 0.52960 -0.26566 -0.21740 0.21740 -0.21261 D25 D16 D31 D19 D32 1 0.21261 -0.20816 0.20816 -0.20359 0.20359 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.7701 Tangent TS vect // Eig F Eigenval 1 R1 0.04241 -0.00122 0.00021 -0.00056 2 R2 -0.51316 0.10257 -0.00166 -0.00117 3 R3 0.00459 0.00277 0.00000 0.00257 4 R4 0.00325 0.00002 0.00000 0.00467 5 R5 0.02564 0.00310 0.00000 0.00700 6 R6 0.00208 0.00327 -0.00084 0.00899 7 R7 0.16753 -0.05534 0.00000 0.00911 8 R8 0.00074 0.00062 0.00000 0.01017 9 R9 0.00101 -0.00015 -0.00018 0.01413 10 R10 0.02564 0.00310 0.00000 0.01595 11 R11 0.00101 -0.00015 -0.00018 0.01853 12 R12 0.00074 0.00062 0.00000 0.02134 13 R13 0.04241 -0.00122 -0.00074 0.02352 14 R14 0.00208 0.00327 0.00314 0.03108 15 R15 0.00325 0.00002 -0.00129 0.05059 16 R16 0.00459 0.00277 -0.00341 0.12934 17 A1 0.08894 -0.02501 0.00094 0.14568 18 A2 0.05736 -0.00771 0.00060 0.15655 19 A3 -0.02923 0.01601 0.00000 0.15705 20 A4 -0.04302 0.02310 0.00000 0.15917 21 A5 -0.06482 0.02154 0.00018 0.15974 22 A6 -0.01767 -0.00677 0.00000 0.15984 23 A7 0.00319 0.00884 0.00000 0.15989 24 A8 -0.00561 -0.00768 0.00000 0.16000 25 A9 0.00245 -0.00120 0.00106 0.16092 26 A10 -0.07762 0.03055 0.00000 0.17125 27 A11 -0.00982 -0.00789 -0.00266 0.17178 28 A12 0.01745 0.00955 0.00000 0.21057 29 A13 0.05497 -0.02817 -0.00036 0.34383 30 A14 -0.05005 0.02896 0.00032 0.34434 31 A15 -0.00702 -0.00170 0.00000 0.34437 32 A16 -0.07762 0.03055 0.00000 0.34437 33 A17 -0.05005 0.02896 0.00015 0.34439 34 A18 0.05497 -0.02817 0.00000 0.34441 35 A19 0.01745 0.00955 0.00000 0.34441 36 A20 -0.00982 -0.00789 0.00040 0.34473 37 A21 -0.00702 -0.00170 0.00000 0.34595 38 A22 0.00319 0.00884 -0.00010 0.34688 39 A23 0.00245 -0.00120 -0.00513 0.38820 40 A24 -0.00561 -0.00768 0.00000 0.45217 41 A25 0.08894 -0.02501 -0.00024 0.46061 42 A26 -0.06482 0.02154 0.00000 0.47172 43 A27 -0.04302 0.02310 0.000001000.00000 44 A28 -0.02923 0.01601 0.000001000.00000 45 A29 0.05736 -0.00771 0.000001000.00000 46 A30 -0.01767 -0.00677 0.000001000.00000 47 D1 0.08011 -0.05752 0.000001000.00000 48 D2 0.09573 -0.07521 0.000001000.00000 49 D3 -0.08468 0.02631 0.000001000.00000 50 D4 -0.06906 0.00862 0.000001000.00000 51 D5 0.03558 0.04379 0.000001000.00000 52 D6 0.05120 0.02610 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.10507 0.28635 0.000001000.00000 55 D9 0.19665 -0.09897 0.000001000.00000 56 D10 -0.19665 0.09897 0.000001000.00000 57 D11 -0.30172 0.38531 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.10507 -0.28635 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.30172 -0.38531 0.000001000.00000 62 D16 -0.18483 0.23831 0.000001000.00000 63 D17 0.02372 0.00194 0.000001000.00000 64 D18 -0.09821 0.01003 0.000001000.00000 65 D19 -0.20035 0.25591 0.000001000.00000 66 D20 0.00820 0.01954 0.000001000.00000 67 D21 -0.11373 0.02762 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.11394 0.25063 0.000001000.00000 70 D24 -0.18384 0.22017 0.000001000.00000 71 D25 0.18384 -0.22017 0.000001000.00000 72 D26 0.06991 0.03046 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.11394 -0.25063 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.06991 -0.03046 0.000001000.00000 77 D31 0.18483 -0.23831 0.000001000.00000 78 D32 0.20035 -0.25591 0.000001000.00000 79 D33 0.09821 -0.01003 0.000001000.00000 80 D34 0.11373 -0.02762 0.000001000.00000 81 D35 -0.02372 -0.00194 0.000001000.00000 82 D36 -0.00820 -0.01954 0.000001000.00000 83 D37 -0.08011 0.05752 0.000001000.00000 84 D38 -0.03558 -0.04379 0.000001000.00000 85 D39 0.08468 -0.02631 0.000001000.00000 86 D40 -0.09573 0.07521 0.000001000.00000 87 D41 -0.05120 -0.02610 0.000001000.00000 88 D42 0.06906 -0.00862 0.000001000.00000 RFO step: Lambda0=7.296646054D-05 Lambda=-2.58150481D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.05109453 RMS(Int)= 0.00922422 Iteration 2 RMS(Cart)= 0.00783171 RMS(Int)= 0.00116297 Iteration 3 RMS(Cart)= 0.00032458 RMS(Int)= 0.00110893 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00110893 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110893 ClnCor: largest displacement from symmetrization is 5.08D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61689 -0.00087 0.00000 0.00147 0.00191 2.61880 R2 7.21819 -0.00077 0.00000 -0.22816 -0.22640 6.99179 R3 2.01220 -0.00009 0.00000 -0.00199 -0.00199 2.01022 R4 2.02861 -0.00016 0.00000 0.00012 0.00012 2.02873 R5 2.57755 -0.00305 0.00000 -0.00601 -0.00418 2.57337 R6 2.02640 -0.00038 0.00000 -0.00083 -0.00083 2.02557 R7 13.08942 0.00067 0.00000 0.10814 0.10633 13.19575 R8 2.02503 -0.00034 0.00000 -0.00035 -0.00035 2.02468 R9 2.02750 0.00023 0.00000 0.00008 0.00008 2.02759 R10 2.57755 -0.00305 0.00000 -0.00601 -0.00418 2.57337 R11 2.02750 0.00023 0.00000 0.00008 0.00008 2.02759 R12 2.02503 -0.00034 0.00000 -0.00035 -0.00035 2.02468 R13 2.61689 -0.00087 0.00000 0.00147 0.00191 2.61880 R14 2.02640 -0.00038 0.00000 -0.00083 -0.00083 2.02557 R15 2.02861 -0.00016 0.00000 0.00012 0.00012 2.02873 R16 2.01220 -0.00009 0.00000 -0.00199 -0.00199 2.01022 A1 1.35732 0.00159 0.00000 0.05703 0.05779 1.41512 A2 2.13831 -0.00018 0.00000 0.00504 0.00546 2.14377 A3 2.08806 0.00067 0.00000 -0.00941 -0.01080 2.07725 A4 0.78306 -0.00183 0.00000 -0.05391 -0.05387 0.72919 A5 2.83505 -0.00222 0.00000 -0.05177 -0.05307 2.78199 A6 2.05237 -0.00040 0.00000 0.00375 0.00441 2.05678 A7 2.19026 -0.00067 0.00000 -0.00414 -0.00249 2.18777 A8 2.05201 0.00088 0.00000 0.00538 0.00455 2.05656 A9 2.04091 -0.00021 0.00000 -0.00123 -0.00206 2.03885 A10 0.08901 -0.00099 0.00000 -0.03877 -0.03823 0.05077 A11 2.11894 -0.00057 0.00000 -0.00333 -0.00278 2.11616 A12 2.12045 0.00045 0.00000 0.00381 0.00329 2.12374 A13 2.03691 0.00034 0.00000 0.03390 0.03336 2.07027 A14 2.20193 -0.00046 0.00000 -0.03303 -0.03252 2.16942 A15 2.04378 0.00012 0.00000 -0.00047 -0.00050 2.04328 A16 0.08901 -0.00099 0.00000 -0.03877 -0.03823 0.05077 A17 2.20193 -0.00046 0.00000 -0.03303 -0.03252 2.16942 A18 2.03691 0.00034 0.00000 0.03390 0.03336 2.07027 A19 2.12045 0.00045 0.00000 0.00381 0.00329 2.12374 A20 2.11894 -0.00057 0.00000 -0.00333 -0.00278 2.11616 A21 2.04378 0.00012 0.00000 -0.00047 -0.00050 2.04328 A22 2.19026 -0.00067 0.00000 -0.00414 -0.00249 2.18777 A23 2.04091 -0.00021 0.00000 -0.00123 -0.00206 2.03885 A24 2.05201 0.00088 0.00000 0.00538 0.00455 2.05656 A25 1.35732 0.00159 0.00000 0.05703 0.05779 1.41512 A26 2.83505 -0.00222 0.00000 -0.05177 -0.05307 2.78199 A27 0.78306 -0.00183 0.00000 -0.05391 -0.05387 0.72919 A28 2.08806 0.00067 0.00000 -0.00941 -0.01080 2.07725 A29 2.13831 -0.00018 0.00000 0.00504 0.00546 2.14377 A30 2.05237 -0.00040 0.00000 0.00375 0.00441 2.05678 D1 3.07711 0.00071 0.00000 0.01995 0.02295 3.10006 D2 -0.06717 0.00098 0.00000 0.02501 0.02707 -0.04010 D3 3.13673 -0.00017 0.00000 -0.00952 -0.00712 3.12961 D4 -0.00755 0.00010 0.00000 -0.00446 -0.00300 -0.01055 D5 -0.10861 0.00082 0.00000 -0.01643 -0.01726 -0.12587 D6 3.03030 0.00109 0.00000 -0.01136 -0.01314 3.01715 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.12741 0.00129 0.00000 -0.08526 -0.08348 -0.21089 D9 -0.07128 0.00091 0.00000 0.03161 0.03401 -0.03727 D10 0.07128 -0.00091 0.00000 -0.03161 -0.03401 0.03727 D11 3.08546 0.00038 0.00000 -0.11688 -0.11749 2.96797 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.12741 -0.00129 0.00000 0.08526 0.08348 0.21089 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.08546 -0.00038 0.00000 0.11688 0.11749 -2.96797 D16 -2.74024 0.00016 0.00000 0.04158 0.04120 -2.69904 D17 3.13446 0.00039 0.00000 0.00106 0.00112 3.13558 D18 -0.00106 -0.00002 0.00000 -0.00045 -0.00125 -0.00230 D19 0.40403 -0.00011 0.00000 0.03653 0.03710 0.44113 D20 -0.00445 0.00012 0.00000 -0.00399 -0.00297 -0.00743 D21 -3.13998 -0.00029 0.00000 -0.00550 -0.00534 3.13787 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.71515 -0.00009 0.00000 0.03284 0.03281 -2.68234 D24 0.38926 -0.00001 0.00000 0.04623 0.04678 0.43604 D25 -0.38926 0.00001 0.00000 -0.04623 -0.04678 -0.43604 D26 0.03718 -0.00008 0.00000 -0.01340 -0.01397 0.02321 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.71515 0.00009 0.00000 -0.03284 -0.03281 2.68234 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.03718 0.00008 0.00000 0.01340 0.01397 -0.02321 D31 2.74024 -0.00016 0.00000 -0.04158 -0.04120 2.69904 D32 -0.40403 0.00011 0.00000 -0.03653 -0.03710 -0.44113 D33 0.00106 0.00002 0.00000 0.00045 0.00125 0.00230 D34 3.13998 0.00029 0.00000 0.00550 0.00534 -3.13787 D35 -3.13446 -0.00039 0.00000 -0.00106 -0.00112 -3.13558 D36 0.00445 -0.00012 0.00000 0.00399 0.00297 0.00743 D37 -3.07711 -0.00071 0.00000 -0.01995 -0.02295 -3.10006 D38 0.10861 -0.00082 0.00000 0.01643 0.01726 0.12587 D39 -3.13673 0.00017 0.00000 0.00952 0.00712 -3.12961 D40 0.06717 -0.00098 0.00000 -0.02501 -0.02707 0.04010 D41 -3.03030 -0.00109 0.00000 0.01136 0.01314 -3.01715 D42 0.00755 -0.00010 0.00000 0.00446 0.00300 0.01055 Item Value Threshold Converged? Maximum Force 0.003050 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.177484 0.001800 NO RMS Displacement 0.058410 0.001200 NO Predicted change in Energy=-8.473632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.245072 0.180060 2.168068 2 6 0 -7.596551 1.309397 2.641864 3 6 0 -8.158782 2.269817 3.426660 4 6 0 -5.044480 -2.412490 -0.713128 5 6 0 -5.606711 -1.452069 0.071668 6 6 0 -4.958190 -0.322733 0.545464 7 1 0 -7.768802 -0.540696 1.547373 8 1 0 -6.568261 1.446226 2.371983 9 1 0 -6.635000 -1.588898 0.341549 10 1 0 -3.966882 -0.105933 0.194997 11 1 0 -5.434460 0.398024 1.166159 12 1 0 -9.236379 -0.036740 2.518535 13 1 0 -7.592888 3.115953 3.760949 14 1 0 -9.183309 2.212825 3.740227 15 1 0 -4.019953 -2.355498 -1.026695 16 1 0 -5.610374 -3.258625 -1.047417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385808 0.000000 3 C 2.441021 1.361770 0.000000 4 C 5.026569 5.623298 6.982888 0.000000 5 C 3.744287 4.265099 5.623298 1.361770 0.000000 6 C 3.699896 3.744287 5.026569 2.441021 1.385808 7 H 1.063760 2.156485 3.403350 4.004423 2.771812 8 H 2.111030 1.071885 2.078558 5.170059 3.823106 9 H 3.009604 3.823106 5.170059 2.078558 1.071885 10 H 4.719926 4.600523 5.801712 2.702982 2.125166 11 H 2.991800 2.771812 4.004423 3.403350 2.156485 12 H 1.073555 2.125166 2.702982 5.801712 4.600523 13 H 3.403245 2.125090 1.071415 7.554828 6.198590 14 H 2.735710 2.130818 1.072953 7.639098 6.299352 15 H 5.872580 6.299352 7.639098 1.072953 2.130818 16 H 5.394954 6.198590 7.554828 1.071415 2.125090 6 7 8 9 10 6 C 0.000000 7 H 2.991800 0.000000 8 H 3.009604 2.463562 0.000000 9 H 2.111030 1.959144 3.652272 0.000000 10 H 1.073555 4.058636 3.730367 3.056062 0.000000 11 H 1.063760 2.544733 1.959144 2.463562 1.830550 12 H 4.719926 1.830550 3.056062 3.730367 5.759446 13 H 5.394954 4.278077 2.401473 5.894529 6.020339 14 H 5.872580 3.793590 3.049302 5.700701 6.719852 15 H 2.735710 4.896243 5.700701 3.049302 2.560447 16 H 3.403245 4.333461 5.894529 2.401473 3.766182 11 12 13 14 15 11 H 0.000000 12 H 4.058636 0.000000 13 H 4.333461 3.766182 0.000000 14 H 4.896243 2.560447 1.829073 0.000000 15 H 3.793590 6.719852 8.100875 8.381729 0.000000 16 H 4.278077 6.020339 8.227149 8.100875 1.829073 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.643441 0.251397 0.811302 2 6 0 -0.994920 1.380733 1.285098 3 6 0 -1.557151 2.341154 2.069894 4 6 0 1.557151 -2.341154 -2.069894 5 6 0 0.994920 -1.380733 -1.285098 6 6 0 1.643441 -0.251397 -0.811302 7 1 0 -1.167171 -0.469360 0.190607 8 1 0 0.033369 1.517562 1.015217 9 1 0 -0.033369 -1.517562 -1.015217 10 1 0 2.634749 -0.034597 -1.161769 11 1 0 1.167171 0.469360 -0.190607 12 1 0 -2.634749 0.034597 1.161769 13 1 0 -0.991257 3.187289 2.404183 14 1 0 -2.581678 2.284161 2.383461 15 1 0 2.581678 -2.284161 -2.383461 16 1 0 0.991257 -3.187289 -2.404183 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3919807 0.9509190 0.8713186 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 191.6450777876 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) 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) = -231.460294744 A.U. after 11 cycles Convg = 0.3265D-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 0.003102966 0.000096334 0.007564876 2 6 -0.000673633 0.001638140 -0.000412768 3 6 0.000925365 -0.001285667 0.000619049 4 6 -0.000925365 0.001285667 -0.000619049 5 6 0.000673633 -0.001638140 0.000412768 6 6 -0.003102966 -0.000096334 -0.007564876 7 1 0.000669690 0.000666653 -0.000675386 8 1 -0.000059486 0.001139857 -0.001268756 9 1 0.000059486 -0.001139857 0.001268756 10 1 0.001489227 0.000244364 0.004780621 11 1 -0.000669690 -0.000666653 0.000675386 12 1 -0.001489227 -0.000244364 -0.004780621 13 1 -0.000160610 0.000021674 -0.000122755 14 1 -0.000217492 -0.000176411 -0.000202235 15 1 0.000217492 0.000176411 0.000202235 16 1 0.000160610 -0.000021674 0.000122755 ------------------------------------------------------------------- Cartesian Forces: Max 0.007564876 RMS 0.002067801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002493780 RMS 0.000844630 Search for a saddle point. Step number 51 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00173 -0.00020 0.00262 0.00493 0.00672 Eigenvalues --- 0.00918 0.00930 0.00991 0.01389 0.01595 Eigenvalues --- 0.01834 0.02135 0.02384 0.03062 0.05170 Eigenvalues --- 0.12742 0.14492 0.15310 0.15693 0.15942 Eigenvalues --- 0.15976 0.15994 0.15995 0.16000 0.16092 Eigenvalues --- 0.16328 0.16415 0.21062 0.34382 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34473 0.34595 0.34688 0.38275 0.45217 Eigenvalues --- 0.46011 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D25 D19 D32 1 0.59753 -0.24593 0.24593 -0.24315 0.24315 D16 D31 D23 D28 R7 1 -0.22615 0.22615 -0.21184 0.21184 -0.19881 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.8602 Tangent TS vect // Eig F Eigenval 1 R1 0.04703 -0.00497 -0.00063 -0.00020 2 R2 -0.50862 0.31886 -0.00295 -0.00173 3 R3 0.00499 0.00296 0.00000 0.00262 4 R4 0.00344 -0.00033 0.00000 0.00493 5 R5 0.02842 0.00214 0.00000 0.00672 6 R6 0.00230 0.00132 -0.00093 0.00918 7 R7 0.14083 -0.07430 0.00000 0.00930 8 R8 0.00093 -0.00033 0.00000 0.00991 9 R9 0.00116 0.00024 -0.00017 0.01389 10 R10 0.02842 0.00214 0.00000 0.01595 11 R11 0.00116 0.00024 -0.00033 0.01834 12 R12 0.00093 -0.00033 0.00000 0.02135 13 R13 0.04703 -0.00497 -0.00110 0.02384 14 R14 0.00230 0.00132 0.00342 0.03062 15 R15 0.00344 -0.00033 -0.00176 0.05170 16 R16 0.00499 0.00296 -0.00399 0.12742 17 A1 0.08750 -0.06543 0.00121 0.14492 18 A2 0.05854 -0.00972 0.00000 0.15310 19 A3 -0.02955 0.01881 0.00050 0.15693 20 A4 -0.03488 0.05923 0.00000 0.15942 21 A5 -0.06750 0.07034 0.00053 0.15976 22 A6 -0.01845 -0.00692 0.00000 0.15994 23 A7 0.00026 0.00804 0.00000 0.15995 24 A8 -0.00438 -0.00732 0.00000 0.16000 25 A9 0.00410 -0.00069 0.00070 0.16092 26 A10 -0.07689 0.05661 -0.00306 0.16328 27 A11 -0.00923 -0.00748 0.00000 0.16415 28 A12 0.01555 0.00805 0.00000 0.21062 29 A13 0.05588 -0.05467 -0.00009 0.34382 30 A14 -0.05134 0.05425 0.00038 0.34434 31 A15 -0.00595 -0.00055 0.00000 0.34437 32 A16 -0.07689 0.05661 0.00000 0.34437 33 A17 -0.05134 0.05425 0.00006 0.34439 34 A18 0.05588 -0.05467 0.00000 0.34441 35 A19 0.01555 0.00805 0.00000 0.34441 36 A20 -0.00923 -0.00748 -0.00018 0.34473 37 A21 -0.00595 -0.00055 0.00000 0.34595 38 A22 0.00026 0.00804 0.00085 0.34688 39 A23 0.00410 -0.00069 -0.00277 0.38275 40 A24 -0.00438 -0.00732 0.00000 0.45217 41 A25 0.08750 -0.06543 0.00057 0.46011 42 A26 -0.06750 0.07034 0.00000 0.47172 43 A27 -0.03488 0.05923 0.000001000.00000 44 A28 -0.02955 0.01881 0.000001000.00000 45 A29 0.05854 -0.00972 0.000001000.00000 46 A30 -0.01845 -0.00692 0.000001000.00000 47 D1 0.07663 -0.06247 0.000001000.00000 48 D2 0.09531 -0.08115 0.000001000.00000 49 D3 -0.08437 0.03414 0.000001000.00000 50 D4 -0.06569 0.01546 0.000001000.00000 51 D5 0.02510 0.05668 0.000001000.00000 52 D6 0.04378 0.03801 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.09557 0.26390 0.000001000.00000 55 D9 0.20306 -0.11964 0.000001000.00000 56 D10 -0.20306 0.11964 0.000001000.00000 57 D11 -0.29863 0.38354 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.09557 -0.26390 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.29863 -0.38354 0.000001000.00000 62 D16 -0.18987 0.20384 0.000001000.00000 63 D17 0.02428 0.01181 0.000001000.00000 64 D18 -0.09902 0.00195 0.000001000.00000 65 D19 -0.20839 0.22234 0.000001000.00000 66 D20 0.00576 0.03031 0.000001000.00000 67 D21 -0.11754 0.02046 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.11630 0.22526 0.000001000.00000 70 D24 -0.19052 0.17413 0.000001000.00000 71 D25 0.19052 -0.17413 0.000001000.00000 72 D26 0.07421 0.05113 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.11630 -0.22526 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.07421 -0.05113 0.000001000.00000 77 D31 0.18987 -0.20384 0.000001000.00000 78 D32 0.20839 -0.22234 0.000001000.00000 79 D33 0.09902 -0.00195 0.000001000.00000 80 D34 0.11754 -0.02046 0.000001000.00000 81 D35 -0.02428 -0.01181 0.000001000.00000 82 D36 -0.00576 -0.03031 0.000001000.00000 83 D37 -0.07663 0.06247 0.000001000.00000 84 D38 -0.02510 -0.05668 0.000001000.00000 85 D39 0.08437 -0.03414 0.000001000.00000 86 D40 -0.09531 0.08115 0.000001000.00000 87 D41 -0.04378 -0.03801 0.000001000.00000 88 D42 0.06569 -0.01546 0.000001000.00000 RFO step: Lambda0=5.357117192D-04 Lambda=-4.22474482D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.02899859 RMS(Int)= 0.03344008 Iteration 2 RMS(Cart)= 0.01973638 RMS(Int)= 0.00571399 Iteration 3 RMS(Cart)= 0.00374782 RMS(Int)= 0.00380060 Iteration 4 RMS(Cart)= 0.00004021 RMS(Int)= 0.00380044 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00380044 ClnCor: largest displacement from symmetrization is 6.74D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61880 -0.00003 0.00000 0.00262 0.00162 2.62042 R2 6.99179 -0.00172 0.00000 -0.23155 -0.22606 6.76573 R3 2.01022 0.00024 0.00000 0.00053 0.00053 2.01075 R4 2.02873 -0.00014 0.00000 0.00017 0.00017 2.02890 R5 2.57337 -0.00184 0.00000 -0.00272 0.00128 2.57466 R6 2.02557 0.00041 0.00000 0.00392 0.00392 2.02949 R7 13.19575 0.00075 0.00000 0.08673 0.08277 13.27852 R8 2.02468 -0.00011 0.00000 0.00063 0.00063 2.02532 R9 2.02759 0.00016 0.00000 -0.00027 -0.00027 2.02732 R10 2.57337 -0.00184 0.00000 -0.00272 0.00128 2.57466 R11 2.02759 0.00016 0.00000 -0.00027 -0.00027 2.02732 R12 2.02468 -0.00011 0.00000 0.00063 0.00063 2.02532 R13 2.61880 -0.00003 0.00000 0.00262 0.00162 2.62042 R14 2.02557 0.00041 0.00000 0.00392 0.00392 2.02949 R15 2.02873 -0.00014 0.00000 0.00017 0.00017 2.02890 R16 2.01022 0.00024 0.00000 0.00053 0.00053 2.01075 A1 1.41512 0.00119 0.00000 0.05669 0.05537 1.47049 A2 2.14377 -0.00063 0.00000 -0.00172 -0.00231 2.14146 A3 2.07725 0.00139 0.00000 0.00802 0.00803 2.08528 A4 0.72919 -0.00186 0.00000 -0.05767 -0.05668 0.67251 A5 2.78199 -0.00249 0.00000 -0.05322 -0.05546 2.72653 A6 2.05678 -0.00064 0.00000 -0.00348 -0.00276 2.05401 A7 2.18777 -0.00056 0.00000 0.00450 0.01532 2.20309 A8 2.05656 0.00060 0.00000 -0.00207 -0.00750 2.04906 A9 2.03885 -0.00004 0.00000 -0.00241 -0.00800 2.03085 A10 0.05077 -0.00096 0.00000 -0.02927 -0.02220 0.02857 A11 2.11616 -0.00030 0.00000 -0.01054 -0.00655 2.10960 A12 2.12374 0.00021 0.00000 0.01282 0.00884 2.13258 A13 2.07027 0.00056 0.00000 0.02107 0.01711 2.08738 A14 2.16942 -0.00066 0.00000 -0.01881 -0.01483 2.15459 A15 2.04328 0.00010 0.00000 -0.00227 -0.00228 2.04100 A16 0.05077 -0.00096 0.00000 -0.02927 -0.02220 0.02857 A17 2.16942 -0.00066 0.00000 -0.01881 -0.01483 2.15459 A18 2.07027 0.00056 0.00000 0.02107 0.01711 2.08738 A19 2.12374 0.00021 0.00000 0.01282 0.00884 2.13258 A20 2.11616 -0.00030 0.00000 -0.01054 -0.00655 2.10960 A21 2.04328 0.00010 0.00000 -0.00227 -0.00228 2.04100 A22 2.18777 -0.00056 0.00000 0.00450 0.01532 2.20309 A23 2.03885 -0.00004 0.00000 -0.00241 -0.00800 2.03085 A24 2.05656 0.00060 0.00000 -0.00207 -0.00750 2.04906 A25 1.41512 0.00119 0.00000 0.05669 0.05537 1.47049 A26 2.78199 -0.00249 0.00000 -0.05322 -0.05546 2.72653 A27 0.72919 -0.00186 0.00000 -0.05767 -0.05668 0.67251 A28 2.07725 0.00139 0.00000 0.00802 0.00803 2.08528 A29 2.14377 -0.00063 0.00000 -0.00172 -0.00231 2.14146 A30 2.05678 -0.00064 0.00000 -0.00348 -0.00276 2.05401 D1 3.10006 0.00077 0.00000 0.00167 0.00608 3.10614 D2 -0.04010 0.00112 0.00000 -0.01695 -0.01678 -0.05688 D3 3.12961 -0.00030 0.00000 0.02051 0.02439 -3.12919 D4 -0.01055 0.00005 0.00000 0.00190 0.00153 -0.00902 D5 -0.12587 0.00086 0.00000 0.05003 0.06165 -0.06422 D6 3.01715 0.00121 0.00000 0.03142 0.03879 3.05594 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.21089 0.00181 0.00000 0.15373 0.14875 -0.06214 D9 -0.03727 0.00126 0.00000 -0.02622 -0.02740 -0.06467 D10 0.03727 -0.00126 0.00000 0.02622 0.02740 0.06467 D11 2.96797 0.00054 0.00000 0.17995 0.17615 -3.13906 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.21089 -0.00181 0.00000 -0.15373 -0.14875 0.06214 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -2.96797 -0.00054 0.00000 -0.17995 -0.17615 3.13906 D16 -2.69904 0.00015 0.00000 0.23933 0.23778 -2.46127 D17 3.13558 0.00037 0.00000 0.00270 0.00151 3.13710 D18 -0.00230 -0.00004 0.00000 -0.00037 -0.00311 -0.00542 D19 0.44113 -0.00019 0.00000 0.25777 0.26043 0.70156 D20 -0.00743 0.00003 0.00000 0.02115 0.02417 0.01674 D21 3.13787 -0.00038 0.00000 0.01807 0.01954 -3.12578 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.68234 -0.00009 0.00000 0.23839 0.23824 -2.44410 D24 0.43604 0.00002 0.00000 0.23742 0.23831 0.67435 D25 -0.43604 -0.00002 0.00000 -0.23742 -0.23831 -0.67435 D26 0.02321 -0.00011 0.00000 0.00097 -0.00007 0.02314 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.68234 0.00009 0.00000 -0.23839 -0.23824 2.44410 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.02321 0.00011 0.00000 -0.00097 0.00007 -0.02314 D31 2.69904 -0.00015 0.00000 -0.23933 -0.23778 2.46127 D32 -0.44113 0.00019 0.00000 -0.25777 -0.26043 -0.70156 D33 0.00230 0.00004 0.00000 0.00037 0.00311 0.00542 D34 -3.13787 0.00038 0.00000 -0.01807 -0.01954 3.12578 D35 -3.13558 -0.00037 0.00000 -0.00270 -0.00151 -3.13710 D36 0.00743 -0.00003 0.00000 -0.02115 -0.02417 -0.01674 D37 -3.10006 -0.00077 0.00000 -0.00167 -0.00608 -3.10614 D38 0.12587 -0.00086 0.00000 -0.05003 -0.06165 0.06422 D39 -3.12961 0.00030 0.00000 -0.02051 -0.02439 3.12919 D40 0.04010 -0.00112 0.00000 0.01695 0.01678 0.05688 D41 -3.01715 -0.00121 0.00000 -0.03142 -0.03879 -3.05594 D42 0.01055 -0.00005 0.00000 -0.00190 -0.00153 0.00902 Item Value Threshold Converged? Maximum Force 0.002494 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.204621 0.001800 NO RMS Displacement 0.051848 0.001200 NO Predicted change in Energy=-2.087895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.178591 0.191797 2.162085 2 6 0 -7.578628 1.341744 2.652506 3 6 0 -8.167434 2.283251 3.441898 4 6 0 -5.035828 -2.425923 -0.728366 5 6 0 -5.624634 -1.484416 0.061026 6 6 0 -5.024671 -0.334470 0.551447 7 1 0 -7.660521 -0.513446 1.556756 8 1 0 -6.545936 1.503985 2.406297 9 1 0 -6.657326 -1.646658 0.307235 10 1 0 -4.018268 -0.098657 0.261166 11 1 0 -5.542741 0.370773 1.156776 12 1 0 -9.184994 -0.044015 2.452366 13 1 0 -7.619227 3.141165 3.776717 14 1 0 -9.190282 2.206927 3.756343 15 1 0 -4.012980 -2.349600 -1.042811 16 1 0 -5.584034 -3.283837 -1.063185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386667 0.000000 3 C 2.451984 1.362449 0.000000 4 C 5.008406 5.664931 7.026690 0.000000 5 C 3.707673 4.303607 5.664931 1.362449 0.000000 6 C 3.580269 3.707673 5.008406 2.451984 1.386667 7 H 1.064043 2.156177 3.410605 3.970941 2.706442 8 H 2.108801 1.073962 2.075808 5.248878 3.908918 9 H 3.022356 3.908918 5.248878 2.075808 1.073962 10 H 4.583246 4.524315 5.745095 2.725944 2.130914 11 H 2.826727 2.706442 3.970941 3.410605 2.156177 12 H 1.073646 2.130914 2.725944 5.745095 4.524315 13 H 3.408620 2.122125 1.071751 7.613291 6.259453 14 H 2.761508 2.136452 1.072809 7.670424 6.324178 15 H 5.838011 6.324178 7.670424 1.072809 2.136452 16 H 5.405009 6.259453 7.613291 1.071751 2.122125 6 7 8 9 10 6 C 0.000000 7 H 2.826727 0.000000 8 H 3.022356 2.456430 0.000000 9 H 2.108801 1.962619 3.787483 0.000000 10 H 1.073646 3.888009 3.682276 3.059911 0.000000 11 H 1.064043 2.329554 1.962619 2.456430 1.829344 12 H 4.583246 1.829344 3.059911 3.682276 5.612433 13 H 5.405009 4.276226 2.389636 5.990476 5.985186 14 H 5.838011 3.818217 3.051117 5.758675 6.654451 15 H 2.761508 4.840844 5.758675 3.051117 2.601370 16 H 3.408620 4.341769 5.990476 2.389636 3.788258 11 12 13 14 15 11 H 0.000000 12 H 3.888009 0.000000 13 H 4.341769 3.788258 0.000000 14 H 4.840844 2.601370 1.827957 0.000000 15 H 3.818217 6.654451 8.147476 8.402278 0.000000 16 H 4.276226 5.985186 8.297428 8.147476 1.827957 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576960 0.263133 0.805319 2 6 0 -0.976997 1.413080 1.295740 3 6 0 -1.565803 2.354587 2.085132 4 6 0 1.565803 -2.354587 -2.085132 5 6 0 0.976997 -1.413080 -1.295740 6 6 0 1.576960 -0.263133 -0.805319 7 1 0 -1.058890 -0.442109 0.199990 8 1 0 0.055695 1.575322 1.049531 9 1 0 -0.055695 -1.575322 -1.049531 10 1 0 2.583363 -0.027321 -1.095600 11 1 0 1.058890 0.442109 -0.199990 12 1 0 -2.583363 0.027321 1.095600 13 1 0 -1.017597 3.212501 2.419951 14 1 0 -2.588651 2.278264 2.399577 15 1 0 2.588651 -2.278264 -2.399577 16 1 0 1.017597 -3.212501 -2.419951 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1240637 0.9446571 0.8708083 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 191.8766206578 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) 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) = -231.462113722 A.U. after 11 cycles Convg = 0.3761D-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 0.001582670 0.001346994 0.004702890 2 6 0.001892739 0.001405769 0.002096506 3 6 0.000862504 -0.001914200 -0.001519839 4 6 -0.000862504 0.001914200 0.001519839 5 6 -0.001892739 -0.001405769 -0.002096506 6 6 -0.001582670 -0.001346994 -0.004702890 7 1 0.000483170 0.000979967 0.000171367 8 1 -0.000955630 0.001160006 -0.001146737 9 1 0.000955630 -0.001160006 0.001146737 10 1 0.000569826 0.000362391 0.003240764 11 1 -0.000483170 -0.000979967 -0.000171367 12 1 -0.000569826 -0.000362391 -0.003240764 13 1 -0.000310913 -0.000189439 0.000097371 14 1 -0.000328121 -0.000766949 -0.000584176 15 1 0.000328121 0.000766949 0.000584176 16 1 0.000310913 0.000189439 -0.000097371 ------------------------------------------------------------------- Cartesian Forces: Max 0.004702890 RMS 0.001581707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002804014 RMS 0.000923909 Search for a saddle point. Step number 52 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00030 0.00035 0.00262 0.00511 0.00628 Eigenvalues --- 0.00903 0.00942 0.00975 0.01382 0.01595 Eigenvalues --- 0.01840 0.02135 0.02369 0.03065 0.05036 Eigenvalues --- 0.11111 0.12124 0.13073 0.14945 0.15719 Eigenvalues --- 0.15960 0.15977 0.15986 0.15995 0.15998 Eigenvalues --- 0.16001 0.16091 0.21116 0.34383 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34474 0.34595 0.34686 0.37704 0.45217 Eigenvalues --- 0.45926 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D11 D15 R7 D25 1 0.63668 0.24323 -0.24323 -0.18850 0.15651 D24 D32 D19 A1 A25 1 -0.15651 0.15036 -0.15036 -0.14959 -0.14959 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05257 -0.00726 -0.00330 -0.00030 2 R2 -0.52186 0.63668 0.00050 0.00035 3 R3 0.00542 0.00398 0.00000 0.00262 4 R4 0.00375 -0.00012 0.00000 0.00511 5 R5 0.03318 0.00228 0.00000 0.00628 6 R6 0.00229 -0.00292 -0.00082 0.00903 7 R7 0.12374 -0.18850 0.00000 0.00942 8 R8 0.00106 -0.00068 0.00000 0.00975 9 R9 0.00137 0.00060 -0.00020 0.01382 10 R10 0.03318 0.00228 0.00000 0.01595 11 R11 0.00137 0.00060 0.00030 0.01840 12 R12 0.00106 -0.00068 0.00000 0.02135 13 R13 0.05257 -0.00726 -0.00063 0.02369 14 R14 0.00229 -0.00292 0.00248 0.03065 15 R15 0.00375 -0.00012 -0.00140 0.05036 16 R16 0.00542 0.00398 -0.00091 0.11111 17 A1 0.08765 -0.14959 0.00000 0.12124 18 A2 0.06186 -0.00831 0.00411 0.13073 19 A3 -0.03156 0.00966 -0.00265 0.14945 20 A4 -0.03634 0.14625 -0.00205 0.15719 21 A5 -0.05943 0.14435 0.00000 0.15960 22 A6 -0.02333 -0.00172 0.00000 0.15977 23 A7 0.00278 -0.01162 0.00029 0.15986 24 A8 -0.00611 0.00159 0.00000 0.15995 25 A9 0.00360 0.01055 0.00000 0.15998 26 A10 -0.07775 0.10215 0.00000 0.16001 27 A11 -0.00239 0.00254 0.00089 0.16091 28 A12 0.00811 -0.00446 0.00000 0.21116 29 A13 0.05862 -0.07943 -0.00058 0.34383 30 A14 -0.05423 0.07654 -0.00004 0.34434 31 A15 -0.00582 0.00194 0.00000 0.34437 32 A16 -0.07775 0.10215 0.00000 0.34437 33 A17 -0.05423 0.07654 -0.00019 0.34439 34 A18 0.05862 -0.07943 0.00000 0.34441 35 A19 0.00811 -0.00446 0.00000 0.34441 36 A20 -0.00239 0.00254 0.00054 0.34474 37 A21 -0.00582 0.00194 0.00000 0.34595 38 A22 0.00278 -0.01162 -0.00024 0.34686 39 A23 0.00360 0.01055 -0.00490 0.37704 40 A24 -0.00611 0.00159 0.00000 0.45217 41 A25 0.08765 -0.14959 -0.00022 0.45926 42 A26 -0.05943 0.14435 0.00000 0.47172 43 A27 -0.03634 0.14625 0.000001000.00000 44 A28 -0.03156 0.00966 0.000001000.00000 45 A29 0.06186 -0.00831 0.000001000.00000 46 A30 -0.02333 -0.00172 0.000001000.00000 47 D1 0.08632 -0.11818 0.000001000.00000 48 D2 0.10187 -0.08816 0.000001000.00000 49 D3 -0.07782 -0.03641 0.000001000.00000 50 D4 -0.06227 -0.00639 0.000001000.00000 51 D5 0.03073 -0.04222 0.000001000.00000 52 D6 0.04628 -0.01220 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.11291 0.14421 0.000001000.00000 55 D9 0.22156 -0.09902 0.000001000.00000 56 D10 -0.22156 0.09902 0.000001000.00000 57 D11 -0.33447 0.24323 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.11291 -0.14421 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.33447 -0.24323 0.000001000.00000 62 D16 0.16925 -0.12071 0.000001000.00000 63 D17 0.15351 0.00110 0.000001000.00000 64 D18 0.01952 0.02665 0.000001000.00000 65 D19 0.15395 -0.15036 0.000001000.00000 66 D20 0.13820 -0.02855 0.000001000.00000 67 D21 0.00421 -0.00300 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.11906 -0.10620 0.000001000.00000 70 D24 0.04317 -0.15651 0.000001000.00000 71 D25 -0.04317 0.15651 0.000001000.00000 72 D26 0.07589 0.05031 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.11906 0.10620 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.07589 -0.05031 0.000001000.00000 77 D31 -0.16925 0.12071 0.000001000.00000 78 D32 -0.15395 0.15036 0.000001000.00000 79 D33 -0.01952 -0.02665 0.000001000.00000 80 D34 -0.00421 0.00300 0.000001000.00000 81 D35 -0.15351 -0.00110 0.000001000.00000 82 D36 -0.13820 0.02855 0.000001000.00000 83 D37 -0.08632 0.11818 0.000001000.00000 84 D38 -0.03073 0.04222 0.000001000.00000 85 D39 0.07782 0.03641 0.000001000.00000 86 D40 -0.10187 0.08816 0.000001000.00000 87 D41 -0.04628 0.01220 0.000001000.00000 88 D42 0.06227 0.00639 0.000001000.00000 RFO step: Lambda0=3.155408491D-03 Lambda=-8.18006474D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.05395909 RMS(Int)= 0.00648050 Iteration 2 RMS(Cart)= 0.00671430 RMS(Int)= 0.00120148 Iteration 3 RMS(Cart)= 0.00002680 RMS(Int)= 0.00119138 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00119138 ClnCor: largest displacement from symmetrization is 2.03D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62042 -0.00099 0.00000 -0.00447 -0.00391 2.61651 R2 6.76573 -0.00061 0.00000 0.23910 0.24053 7.00626 R3 2.01075 -0.00051 0.00000 0.00088 0.00088 2.01163 R4 2.02890 -0.00026 0.00000 -0.00035 -0.00035 2.02854 R5 2.57466 -0.00280 0.00000 -0.00274 -0.00114 2.57352 R6 2.02949 -0.00048 0.00000 -0.00173 -0.00173 2.02776 R7 13.27852 -0.00045 0.00000 -0.08348 -0.08508 13.19344 R8 2.02532 -0.00028 0.00000 -0.00053 -0.00053 2.02479 R9 2.02732 0.00020 0.00000 0.00033 0.00033 2.02764 R10 2.57466 -0.00280 0.00000 -0.00274 -0.00114 2.57352 R11 2.02732 0.00020 0.00000 0.00033 0.00033 2.02764 R12 2.02532 -0.00028 0.00000 -0.00053 -0.00053 2.02479 R13 2.62042 -0.00099 0.00000 -0.00447 -0.00391 2.61651 R14 2.02949 -0.00048 0.00000 -0.00173 -0.00173 2.02776 R15 2.02890 -0.00026 0.00000 -0.00035 -0.00035 2.02854 R16 2.01075 -0.00051 0.00000 0.00088 0.00088 2.01163 A1 1.47049 0.00150 0.00000 -0.05691 -0.05591 1.41458 A2 2.14146 -0.00050 0.00000 -0.00626 -0.00616 2.13529 A3 2.08528 0.00106 0.00000 0.00966 0.00830 2.09358 A4 0.67251 -0.00204 0.00000 0.05341 0.05360 0.72611 A5 2.72653 -0.00254 0.00000 0.05060 0.04792 2.77444 A6 2.05401 -0.00050 0.00000 -0.00270 -0.00175 2.05226 A7 2.20309 -0.00048 0.00000 -0.00433 -0.00344 2.19966 A8 2.04906 0.00065 0.00000 0.00098 0.00052 2.04958 A9 2.03085 -0.00018 0.00000 0.00351 0.00304 2.03389 A10 0.02857 -0.00097 0.00000 0.03986 0.03997 0.06853 A11 2.10960 0.00006 0.00000 -0.00108 -0.00088 2.10872 A12 2.13258 -0.00043 0.00000 -0.00030 -0.00051 2.13208 A13 2.08738 0.00081 0.00000 -0.03234 -0.03257 2.05481 A14 2.15459 -0.00118 0.00000 0.03059 0.03074 2.18533 A15 2.04100 0.00037 0.00000 0.00139 0.00134 2.04234 A16 0.02857 -0.00097 0.00000 0.03986 0.03997 0.06853 A17 2.15459 -0.00118 0.00000 0.03059 0.03074 2.18533 A18 2.08738 0.00081 0.00000 -0.03234 -0.03257 2.05481 A19 2.13258 -0.00043 0.00000 -0.00030 -0.00051 2.13208 A20 2.10960 0.00006 0.00000 -0.00108 -0.00088 2.10872 A21 2.04100 0.00037 0.00000 0.00139 0.00134 2.04234 A22 2.20309 -0.00048 0.00000 -0.00433 -0.00344 2.19966 A23 2.03085 -0.00018 0.00000 0.00351 0.00304 2.03389 A24 2.04906 0.00065 0.00000 0.00098 0.00052 2.04958 A25 1.47049 0.00150 0.00000 -0.05691 -0.05591 1.41458 A26 2.72653 -0.00254 0.00000 0.05060 0.04792 2.77444 A27 0.67251 -0.00204 0.00000 0.05341 0.05360 0.72611 A28 2.08528 0.00106 0.00000 0.00966 0.00830 2.09358 A29 2.14146 -0.00050 0.00000 -0.00626 -0.00616 2.13529 A30 2.05401 -0.00050 0.00000 -0.00270 -0.00175 2.05226 D1 3.10614 0.00121 0.00000 -0.04783 -0.04588 3.06027 D2 -0.05688 0.00122 0.00000 -0.03797 -0.03633 -0.09321 D3 -3.12919 0.00044 0.00000 -0.00336 -0.00119 -3.13037 D4 -0.00902 0.00045 0.00000 0.00650 0.00836 -0.00067 D5 -0.06422 0.00142 0.00000 0.00764 0.00505 -0.05917 D6 3.05594 0.00143 0.00000 0.01750 0.01460 3.07054 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.06214 0.00085 0.00000 0.11312 0.11564 0.05351 D9 -0.06467 0.00085 0.00000 -0.05604 -0.05319 -0.11786 D10 0.06467 -0.00085 0.00000 0.05604 0.05319 0.11786 D11 -3.13906 0.00000 0.00000 0.16917 0.16884 -2.97022 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.06214 -0.00085 0.00000 -0.11312 -0.11564 -0.05351 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.13906 0.00000 0.00000 -0.16917 -0.16884 2.97022 D16 -2.46127 0.00007 0.00000 -0.00837 -0.00865 -2.46991 D17 3.13710 0.00019 0.00000 -0.00142 -0.00133 3.13577 D18 -0.00542 -0.00030 0.00000 0.01031 0.01019 0.00477 D19 0.70156 0.00005 0.00000 -0.01811 -0.01809 0.68347 D20 0.01674 0.00017 0.00000 -0.01116 -0.01077 0.00597 D21 -3.12578 -0.00032 0.00000 0.00057 0.00075 -3.12503 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.44410 -0.00005 0.00000 -0.00203 -0.00181 -2.44590 D24 0.67435 0.00022 0.00000 -0.02096 -0.02059 0.65376 D25 -0.67435 -0.00022 0.00000 0.02096 0.02059 -0.65376 D26 0.02314 -0.00027 0.00000 0.01893 0.01878 0.04193 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.44410 0.00005 0.00000 0.00203 0.00181 2.44590 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.02314 0.00027 0.00000 -0.01893 -0.01878 -0.04193 D31 2.46127 -0.00007 0.00000 0.00837 0.00865 2.46991 D32 -0.70156 -0.00005 0.00000 0.01811 0.01809 -0.68347 D33 0.00542 0.00030 0.00000 -0.01031 -0.01019 -0.00477 D34 3.12578 0.00032 0.00000 -0.00057 -0.00075 3.12503 D35 -3.13710 -0.00019 0.00000 0.00142 0.00133 -3.13577 D36 -0.01674 -0.00017 0.00000 0.01116 0.01077 -0.00597 D37 -3.10614 -0.00121 0.00000 0.04783 0.04588 -3.06027 D38 0.06422 -0.00142 0.00000 -0.00764 -0.00505 0.05917 D39 3.12919 -0.00044 0.00000 0.00336 0.00119 3.13037 D40 0.05688 -0.00122 0.00000 0.03797 0.03633 0.09321 D41 -3.05594 -0.00143 0.00000 -0.01750 -0.01460 -3.07054 D42 0.00902 -0.00045 0.00000 -0.00650 -0.00836 0.00067 Item Value Threshold Converged? Maximum Force 0.002804 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.173608 0.001800 NO RMS Displacement 0.058754 0.001200 NO Predicted change in Energy= 9.922746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.238467 0.155697 2.196834 2 6 0 -7.598274 1.291968 2.661759 3 6 0 -8.159077 2.273173 3.421605 4 6 0 -5.044185 -2.415845 -0.708073 5 6 0 -5.604988 -1.434641 0.051773 6 6 0 -4.964795 -0.298370 0.516698 7 1 0 -7.738713 -0.581017 1.613159 8 1 0 -6.561471 1.412116 2.412696 9 1 0 -6.641791 -1.554788 0.300836 10 1 0 -3.946640 -0.104552 0.237217 11 1 0 -5.464549 0.438344 1.100373 12 1 0 -9.256622 -0.038121 2.476315 13 1 0 -7.582024 3.117602 3.740975 14 1 0 -9.184520 2.236800 3.735345 15 1 0 -4.018742 -2.379473 -1.021813 16 1 0 -5.621238 -3.260275 -1.027443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384598 0.000000 3 C 2.447461 1.361847 0.000000 4 C 5.025410 5.623790 6.981667 0.000000 5 C 3.750423 4.268444 5.623790 1.361847 0.000000 6 C 3.707554 3.750423 5.025410 2.447461 1.384598 7 H 1.064508 2.151129 3.404934 4.001899 2.778378 8 H 2.106537 1.073046 2.076453 5.166686 3.820058 9 H 3.011635 3.820058 5.166686 2.076453 1.073046 10 H 4.725209 4.600337 5.791245 2.727683 2.133926 11 H 2.996120 2.778378 4.001899 3.404934 2.151129 12 H 1.073459 2.133926 2.727683 5.791245 4.600337 13 H 3.404140 2.120828 1.071471 7.540139 6.183996 14 H 2.755544 2.135760 1.072982 7.650715 6.313575 15 H 5.881569 6.313575 7.650715 1.072982 2.135760 16 H 5.377241 6.183996 7.540139 1.071471 2.120828 6 7 8 9 10 6 C 0.000000 7 H 2.996120 0.000000 8 H 3.011635 2.449028 0.000000 9 H 2.106537 1.968162 3.642654 0.000000 10 H 1.073459 4.062025 3.724289 3.061220 0.000000 11 H 1.064508 2.544380 1.968162 2.449028 1.828611 12 H 4.725209 1.828611 3.061220 3.724289 5.763148 13 H 5.377241 4.269887 2.390510 5.877911 5.989542 14 H 5.881569 3.812364 3.051211 5.712921 6.719688 15 H 2.755544 4.900582 5.712921 3.051211 2.601081 16 H 3.404140 4.316817 5.877911 2.390510 3.789754 11 12 13 14 15 11 H 0.000000 12 H 4.062025 0.000000 13 H 4.316817 3.789754 0.000000 14 H 4.900582 2.601081 1.828616 0.000000 15 H 3.812364 6.719688 8.099319 8.403915 0.000000 16 H 4.269887 5.989542 8.201208 8.099319 1.828616 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636836 0.227034 0.840068 2 6 0 -0.996643 1.363304 1.304993 3 6 0 -1.557446 2.344509 2.064839 4 6 0 1.557446 -2.344509 -2.064839 5 6 0 0.996643 -1.363304 -1.304993 6 6 0 1.636836 -0.227034 -0.840068 7 1 0 -1.137082 -0.509681 0.256393 8 1 0 0.040160 1.483452 1.055930 9 1 0 -0.040160 -1.483452 -1.055930 10 1 0 2.654991 -0.033216 -1.119549 11 1 0 1.137082 0.509681 -0.256393 12 1 0 -2.654991 0.033216 1.119549 13 1 0 -0.980393 3.188939 2.384209 14 1 0 -2.582889 2.308137 2.378579 15 1 0 2.582889 -2.308137 -2.378579 16 1 0 0.980393 -3.188939 -2.384209 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2745376 0.9511154 0.8708852 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 191.5429644320 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) 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) = -231.461108752 A.U. after 11 cycles Convg = 0.5142D-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 0.001522899 0.000841931 0.003314597 2 6 0.000969436 0.001004494 0.000986445 3 6 0.000675593 -0.000805141 0.000227666 4 6 -0.000675593 0.000805141 -0.000227666 5 6 -0.000969436 -0.001004494 -0.000986445 6 6 -0.001522899 -0.000841931 -0.003314597 7 1 0.000741300 0.000344870 0.000117916 8 1 -0.000481438 0.000636976 -0.000600517 9 1 0.000481438 -0.000636976 0.000600517 10 1 0.000464115 0.000082445 0.002610723 11 1 -0.000741300 -0.000344870 -0.000117916 12 1 -0.000464115 -0.000082445 -0.002610723 13 1 -0.000499437 0.000310010 -0.000039435 14 1 -0.000174951 -0.000667575 -0.000559795 15 1 0.000174951 0.000667575 0.000559795 16 1 0.000499437 -0.000310010 0.000039435 ------------------------------------------------------------------- Cartesian Forces: Max 0.003314597 RMS 0.001079126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001950720 RMS 0.000684307 Search for a saddle point. Step number 53 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00028 0.00063 0.00261 0.00494 0.00665 Eigenvalues --- 0.00894 0.00924 0.01002 0.01415 0.01601 Eigenvalues --- 0.01870 0.02134 0.02343 0.03072 0.04898 Eigenvalues --- 0.11818 0.12436 0.12612 0.14918 0.15672 Eigenvalues --- 0.15884 0.15967 0.15977 0.15984 0.15999 Eigenvalues --- 0.16005 0.16092 0.21019 0.34384 0.34435 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34475 0.34595 0.34688 0.38187 0.45217 Eigenvalues --- 0.45958 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D15 D11 D13 D8 1 0.45975 -0.42755 0.42755 -0.29134 0.29134 R7 D9 D10 D1 D37 1 -0.15223 -0.13621 0.13621 -0.10542 0.10542 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05097 -0.00562 -0.00179 -0.00028 2 R2 -0.53223 0.45975 -0.00249 0.00063 3 R3 0.00496 0.00496 0.00000 0.00261 4 R4 0.00349 -0.00084 0.00000 0.00494 5 R5 0.02683 0.00584 0.00000 0.00665 6 R6 0.00217 -0.00091 -0.00086 0.00894 7 R7 0.16204 -0.15223 0.00000 0.00924 8 R8 0.00086 0.00017 0.00000 0.01002 9 R9 0.00111 0.00011 0.00010 0.01415 10 R10 0.02683 0.00584 0.00000 0.01601 11 R11 0.00111 0.00011 0.00002 0.01870 12 R12 0.00086 0.00017 0.00000 0.02134 13 R13 0.05097 -0.00562 -0.00028 0.02343 14 R14 0.00217 -0.00091 0.00230 0.03072 15 R15 0.00349 -0.00084 -0.00022 0.04898 16 R16 0.00496 0.00496 0.00011 0.11818 17 A1 0.09228 -0.10282 0.00000 0.12436 18 A2 0.06327 -0.01083 0.00297 0.12612 19 A3 -0.03582 0.01091 -0.00225 0.14918 20 A4 -0.04831 0.10498 -0.00171 0.15672 21 A5 -0.05383 0.08568 0.00000 0.15884 22 A6 -0.02052 -0.00015 0.00000 0.15967 23 A7 -0.01176 0.00156 -0.00005 0.15977 24 A8 0.00141 -0.00460 0.00000 0.15984 25 A9 0.01051 0.00312 0.00000 0.15999 26 A10 -0.08747 0.08529 0.00000 0.16005 27 A11 -0.00447 0.00085 0.00048 0.16092 28 A12 0.01293 -0.00144 0.00000 0.21019 29 A13 0.06544 -0.06393 -0.00003 0.34384 30 A14 -0.06040 0.06160 0.00033 0.34435 31 A15 -0.00734 0.00047 0.00000 0.34437 32 A16 -0.08747 0.08529 0.00000 0.34437 33 A17 -0.06040 0.06160 -0.00012 0.34439 34 A18 0.06544 -0.06393 0.00000 0.34441 35 A19 0.01293 -0.00144 0.00000 0.34441 36 A20 -0.00447 0.00085 0.00006 0.34475 37 A21 -0.00734 0.00047 0.00000 0.34595 38 A22 -0.01176 0.00156 -0.00014 0.34688 39 A23 0.01051 0.00312 -0.00289 0.38187 40 A24 0.00141 -0.00460 0.00000 0.45217 41 A25 0.09228 -0.10282 -0.00018 0.45958 42 A26 -0.05383 0.08568 0.00000 0.47172 43 A27 -0.04831 0.10498 0.000001000.00000 44 A28 -0.03582 0.01091 0.000001000.00000 45 A29 0.06327 -0.01083 0.000001000.00000 46 A30 -0.02052 -0.00015 0.000001000.00000 47 D1 0.08147 -0.10542 0.000001000.00000 48 D2 0.09880 -0.09723 0.000001000.00000 49 D3 -0.08504 0.01168 0.000001000.00000 50 D4 -0.06770 0.01987 0.000001000.00000 51 D5 0.03304 0.01034 0.000001000.00000 52 D6 0.05038 0.01853 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.12342 0.29134 0.000001000.00000 55 D9 0.21073 -0.13621 0.000001000.00000 56 D10 -0.21073 0.13621 0.000001000.00000 57 D11 -0.33415 0.42755 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.12342 -0.29134 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.33415 -0.42755 0.000001000.00000 62 D16 0.15988 0.08887 0.000001000.00000 63 D17 0.14864 0.01864 0.000001000.00000 64 D18 0.01925 0.03360 0.000001000.00000 65 D19 0.14274 0.08079 0.000001000.00000 66 D20 0.13150 0.01056 0.000001000.00000 67 D21 0.00211 0.02552 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.10677 0.09567 0.000001000.00000 70 D24 0.03910 0.04074 0.000001000.00000 71 D25 -0.03910 -0.04074 0.000001000.00000 72 D26 0.06767 0.05493 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.10677 -0.09567 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.06767 -0.05493 0.000001000.00000 77 D31 -0.15988 -0.08887 0.000001000.00000 78 D32 -0.14274 -0.08079 0.000001000.00000 79 D33 -0.01925 -0.03360 0.000001000.00000 80 D34 -0.00211 -0.02552 0.000001000.00000 81 D35 -0.14864 -0.01864 0.000001000.00000 82 D36 -0.13150 -0.01056 0.000001000.00000 83 D37 -0.08147 0.10542 0.000001000.00000 84 D38 -0.03304 -0.01034 0.000001000.00000 85 D39 0.08504 -0.01168 0.000001000.00000 86 D40 -0.09880 0.09723 0.000001000.00000 87 D41 -0.05038 -0.01853 0.000001000.00000 88 D42 0.06770 -0.01987 0.000001000.00000 RFO step: Lambda0=1.660135986D-03 Lambda=-2.41260328D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03171655 RMS(Int)= 0.06220215 Iteration 2 RMS(Cart)= 0.02230689 RMS(Int)= 0.00898923 Iteration 3 RMS(Cart)= 0.00371078 RMS(Int)= 0.00485485 Iteration 4 RMS(Cart)= 0.00008023 RMS(Int)= 0.00485411 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00485411 ClnCor: largest displacement from symmetrization is 3.75D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61651 -0.00053 0.00000 -0.00498 -0.00141 2.61511 R2 7.00626 -0.00127 0.00000 0.03008 0.02795 7.03421 R3 2.01163 0.00004 0.00000 0.00184 0.00184 2.01347 R4 2.02854 -0.00022 0.00000 -0.00131 -0.00131 2.02724 R5 2.57352 -0.00168 0.00000 -0.00369 -0.00327 2.57025 R6 2.02776 -0.00025 0.00000 0.00024 0.00024 2.02800 R7 13.19344 0.00061 0.00000 -0.04329 -0.04374 13.14970 R8 2.02479 -0.00004 0.00000 0.00038 0.00038 2.02517 R9 2.02764 0.00003 0.00000 -0.00012 -0.00012 2.02752 R10 2.57352 -0.00168 0.00000 -0.00369 -0.00327 2.57025 R11 2.02764 0.00003 0.00000 -0.00012 -0.00012 2.02752 R12 2.02479 -0.00004 0.00000 0.00038 0.00038 2.02517 R13 2.61651 -0.00053 0.00000 -0.00498 -0.00141 2.61511 R14 2.02776 -0.00025 0.00000 0.00024 0.00024 2.02800 R15 2.02854 -0.00022 0.00000 -0.00131 -0.00131 2.02724 R16 2.01163 0.00004 0.00000 0.00184 0.00184 2.01347 A1 1.41458 0.00113 0.00000 -0.00827 -0.00816 1.40641 A2 2.13529 -0.00043 0.00000 -0.01372 -0.01260 2.12270 A3 2.09358 0.00081 0.00000 0.02029 0.00867 2.10225 A4 0.72611 -0.00160 0.00000 0.00785 0.01807 0.74418 A5 2.77444 -0.00195 0.00000 -0.01980 -0.03619 2.73825 A6 2.05226 -0.00033 0.00000 -0.00459 0.00555 2.05782 A7 2.19966 -0.00025 0.00000 0.01019 -0.00081 2.19885 A8 2.04958 0.00038 0.00000 -0.00567 -0.00024 2.04934 A9 2.03389 -0.00012 0.00000 -0.00463 0.00090 2.03479 A10 0.06853 -0.00071 0.00000 0.02908 0.02932 0.09785 A11 2.10872 0.00032 0.00000 -0.00587 -0.00977 2.09895 A12 2.13208 -0.00051 0.00000 0.00548 0.00921 2.14129 A13 2.05481 0.00088 0.00000 -0.01704 -0.01346 2.04135 A14 2.18533 -0.00107 0.00000 0.01589 0.01191 2.19723 A15 2.04234 0.00019 0.00000 0.00026 0.00028 2.04262 A16 0.06853 -0.00071 0.00000 0.02908 0.02932 0.09785 A17 2.18533 -0.00107 0.00000 0.01589 0.01191 2.19723 A18 2.05481 0.00088 0.00000 -0.01704 -0.01346 2.04135 A19 2.13208 -0.00051 0.00000 0.00548 0.00921 2.14129 A20 2.10872 0.00032 0.00000 -0.00587 -0.00977 2.09895 A21 2.04234 0.00019 0.00000 0.00026 0.00028 2.04262 A22 2.19966 -0.00025 0.00000 0.01019 -0.00081 2.19885 A23 2.03389 -0.00012 0.00000 -0.00463 0.00090 2.03479 A24 2.04958 0.00038 0.00000 -0.00567 -0.00024 2.04934 A25 1.41458 0.00113 0.00000 -0.00827 -0.00816 1.40641 A26 2.77444 -0.00195 0.00000 -0.01980 -0.03619 2.73825 A27 0.72611 -0.00160 0.00000 0.00785 0.01807 0.74418 A28 2.09358 0.00081 0.00000 0.02029 0.00867 2.10225 A29 2.13529 -0.00043 0.00000 -0.01372 -0.01260 2.12270 A30 2.05226 -0.00033 0.00000 -0.00459 0.00555 2.05782 D1 3.06027 0.00082 0.00000 -0.06441 -0.07170 2.98857 D2 -0.09321 0.00076 0.00000 -0.07689 -0.08277 -0.17599 D3 -3.13037 0.00035 0.00000 0.04946 0.04662 -3.08376 D4 -0.00067 0.00029 0.00000 0.03698 0.03554 0.03488 D5 -0.05917 0.00115 0.00000 0.08330 0.08540 0.02623 D6 3.07054 0.00109 0.00000 0.07082 0.07433 -3.13832 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.05351 0.00050 0.00000 0.35356 0.34888 0.40239 D9 -0.11786 0.00036 0.00000 -0.14526 -0.14839 -0.26625 D10 0.11786 -0.00036 0.00000 0.14526 0.14839 0.26625 D11 -2.97022 0.00014 0.00000 0.49882 0.49727 -2.47295 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.05351 -0.00050 0.00000 -0.35356 -0.34888 -0.40239 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 2.97022 -0.00014 0.00000 -0.49882 -0.49727 2.47295 D16 -2.46991 0.00016 0.00000 0.29643 0.29567 -2.17424 D17 3.13577 0.00032 0.00000 0.01055 0.00971 -3.13770 D18 0.00477 -0.00019 0.00000 0.02521 0.02723 0.03201 D19 0.68347 0.00022 0.00000 0.30881 0.30667 0.99014 D20 0.00597 0.00038 0.00000 0.02294 0.02071 0.02668 D21 -3.12503 -0.00013 0.00000 0.03760 0.03823 -3.08680 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.44590 0.00001 0.00000 0.29413 0.29447 -2.15143 D24 0.65376 0.00006 0.00000 0.26806 0.26650 0.92026 D25 -0.65376 -0.00006 0.00000 -0.26806 -0.26650 -0.92026 D26 0.04193 -0.00005 0.00000 0.02607 0.02797 0.06990 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.44590 -0.00001 0.00000 -0.29413 -0.29447 2.15143 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.04193 0.00005 0.00000 -0.02607 -0.02797 -0.06990 D31 2.46991 -0.00016 0.00000 -0.29643 -0.29567 2.17424 D32 -0.68347 -0.00022 0.00000 -0.30881 -0.30667 -0.99014 D33 -0.00477 0.00019 0.00000 -0.02521 -0.02723 -0.03201 D34 3.12503 0.00013 0.00000 -0.03760 -0.03823 3.08680 D35 -3.13577 -0.00032 0.00000 -0.01055 -0.00971 3.13770 D36 -0.00597 -0.00038 0.00000 -0.02294 -0.02071 -0.02668 D37 -3.06027 -0.00082 0.00000 0.06441 0.07170 -2.98857 D38 0.05917 -0.00115 0.00000 -0.08330 -0.08540 -0.02623 D39 3.13037 -0.00035 0.00000 -0.04946 -0.04662 3.08376 D40 0.09321 -0.00076 0.00000 0.07689 0.08277 0.17599 D41 -3.07054 -0.00109 0.00000 -0.07082 -0.07433 3.13832 D42 0.00067 -0.00029 0.00000 -0.03698 -0.03554 -0.03488 Item Value Threshold Converged? Maximum Force 0.001951 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.215614 0.001800 NO RMS Displacement 0.056362 0.001200 NO Predicted change in Energy=-2.029281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.229662 0.124358 2.237207 2 6 0 -7.587565 1.262411 2.692839 3 6 0 -8.157772 2.270243 3.406325 4 6 0 -5.045490 -2.412915 -0.692793 5 6 0 -5.615697 -1.405084 0.020693 6 6 0 -4.973600 -0.267031 0.476325 7 1 0 -7.702268 -0.648335 1.727257 8 1 0 -6.538909 1.355106 2.484441 9 1 0 -6.664353 -1.497779 0.229091 10 1 0 -3.925274 -0.125882 0.297663 11 1 0 -5.500994 0.505662 0.986275 12 1 0 -9.277988 -0.016791 2.415869 13 1 0 -7.572465 3.114818 3.710614 14 1 0 -9.186277 2.254313 3.711417 15 1 0 -4.016985 -2.396985 -0.997885 16 1 0 -5.630797 -3.257490 -0.997082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383854 0.000000 3 C 2.444755 1.360119 0.000000 4 C 5.016135 5.606485 6.958523 0.000000 5 C 3.752991 4.259596 5.606485 1.360119 0.000000 6 C 3.722343 3.752991 5.016135 2.444755 1.383854 7 H 1.065480 2.143935 3.397771 4.003606 2.799787 8 H 2.105828 1.073174 2.075587 5.150059 3.813270 9 H 3.018949 3.813270 5.150059 2.075587 1.073174 10 H 4.727812 4.590926 5.772281 2.732473 2.137896 11 H 3.025864 2.799787 4.003606 3.397771 2.143935 12 H 1.072767 2.137896 2.732473 5.772281 4.590926 13 H 3.397894 2.113647 1.071673 7.505426 6.154183 14 H 2.761361 2.139451 1.072920 7.637159 6.305685 15 H 5.879596 6.305685 7.637159 1.072920 2.139451 16 H 5.352721 6.154183 7.505426 1.071673 2.113647 6 7 8 9 10 6 C 0.000000 7 H 3.025864 0.000000 8 H 3.018949 2.437316 0.000000 9 H 2.105828 2.010802 3.638859 0.000000 10 H 1.072767 4.072147 3.715698 3.064205 0.000000 11 H 1.065480 2.593525 2.010802 2.437316 1.831919 12 H 4.727812 1.831919 3.064205 3.715698 5.757624 13 H 5.352721 4.255804 2.380823 5.849933 5.954189 14 H 5.879596 3.816351 3.053293 5.706565 6.707995 15 H 2.761361 4.905659 5.706565 3.053293 2.616250 16 H 3.397894 4.303569 5.849933 2.380823 3.793698 11 12 13 14 15 11 H 0.000000 12 H 4.072147 0.000000 13 H 4.303569 3.793698 0.000000 14 H 4.905659 2.616250 1.828896 0.000000 15 H 3.816351 6.707995 8.074117 8.398433 0.000000 16 H 4.255804 5.954189 8.157130 8.074117 1.828896 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628031 0.195694 0.880441 2 6 0 -0.985934 1.333747 1.336073 3 6 0 -1.556141 2.341579 2.049559 4 6 0 1.556141 -2.341579 -2.049559 5 6 0 0.985934 -1.333747 -1.336073 6 6 0 1.628031 -0.195694 -0.880441 7 1 0 -1.100637 -0.576999 0.370491 8 1 0 0.062722 1.426443 1.127675 9 1 0 -0.062722 -1.426443 -1.127675 10 1 0 2.676357 -0.054545 -1.059103 11 1 0 1.100637 0.576999 -0.370491 12 1 0 -2.676357 0.054545 1.059103 13 1 0 -0.970834 3.186154 2.353848 14 1 0 -2.584646 2.325649 2.354651 15 1 0 2.584646 -2.325649 -2.354651 16 1 0 0.970834 -3.186154 -2.353848 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0948922 0.9557657 0.8745103 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 191.6180613450 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) 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) = -231.461697212 A.U. after 11 cycles Convg = 0.3948D-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 0.002028222 0.001663437 -0.001470327 2 6 0.000034139 -0.000917095 0.001916256 3 6 0.001579250 0.001956044 0.001166275 4 6 -0.001579250 -0.001956044 -0.001166275 5 6 -0.000034139 0.000917095 -0.001916256 6 6 -0.002028222 -0.001663437 0.001470327 7 1 0.000245450 -0.000484780 0.000505508 8 1 0.000237360 -0.000372617 -0.000215560 9 1 -0.000237360 0.000372617 0.000215560 10 1 -0.000042295 0.000973333 0.000416858 11 1 -0.000245450 0.000484780 -0.000505508 12 1 0.000042295 -0.000973333 -0.000416858 13 1 -0.001200843 0.000831959 0.000209552 14 1 -0.000192042 -0.001008757 -0.001222930 15 1 0.000192042 0.001008757 0.001222930 16 1 0.001200843 -0.000831959 -0.000209552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028222 RMS 0.001077819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002162823 RMS 0.000594392 Search for a saddle point. Step number 54 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00099 0.00104 0.00285 0.00542 0.00760 Eigenvalues --- 0.00880 0.00931 0.01027 0.01466 0.01644 Eigenvalues --- 0.01917 0.02135 0.02303 0.03064 0.04433 Eigenvalues --- 0.08761 0.09116 0.10518 0.13836 0.14771 Eigenvalues --- 0.15343 0.15620 0.15931 0.15946 0.15977 Eigenvalues --- 0.15997 0.16088 0.20608 0.34385 0.34435 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34475 0.34595 0.34687 0.38079 0.45217 Eigenvalues --- 0.45897 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D15 R2 D8 D13 1 0.43638 -0.43638 0.37752 0.29265 -0.29265 R7 D37 D1 D10 D9 1 -0.19655 0.14999 -0.14999 0.14372 -0.14372 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05055 -0.00240 -0.00083 -0.00099 2 R2 -0.44894 0.37752 -0.00178 0.00104 3 R3 0.00269 0.00520 0.00000 0.00285 4 R4 0.00198 -0.00068 0.00000 0.00542 5 R5 0.03826 0.00586 0.00000 0.00760 6 R6 0.00086 -0.00134 -0.00071 0.00880 7 R7 0.29171 -0.19655 0.00000 0.00931 8 R8 -0.00042 0.00058 0.00000 0.01027 9 R9 -0.00011 0.00001 0.00032 0.01466 10 R10 0.03826 0.00586 0.00000 0.01644 11 R11 -0.00011 0.00001 -0.00022 0.01917 12 R12 -0.00042 0.00058 0.00000 0.02135 13 R13 0.05055 -0.00240 -0.00005 0.02303 14 R14 0.00086 -0.00134 -0.00067 0.03064 15 R15 0.00198 -0.00068 0.00014 0.04433 16 R16 0.00269 0.00520 0.00000 0.08761 17 A1 0.09610 -0.09272 -0.00264 0.09116 18 A2 0.06016 -0.01122 -0.00158 0.10518 19 A3 -0.06250 0.00431 0.00000 0.13836 20 A4 -0.07698 0.11458 -0.00386 0.14771 21 A5 -0.01109 0.03965 -0.00040 0.15343 22 A6 0.00508 0.00612 0.00000 0.15620 23 A7 -0.00766 -0.00703 0.00000 0.15931 24 A8 0.00030 -0.00031 -0.00014 0.15946 25 A9 0.00736 0.00782 0.00000 0.15977 26 A10 -0.09218 0.09387 0.00000 0.15997 27 A11 -0.01489 0.00466 -0.00093 0.16088 28 A12 0.01857 -0.00604 0.00000 0.20608 29 A13 0.05294 -0.04543 0.00015 0.34385 30 A14 -0.04652 0.04171 0.00009 0.34435 31 A15 -0.00315 0.00044 0.00000 0.34437 32 A16 -0.09218 0.09387 0.00000 0.34437 33 A17 -0.04652 0.04171 0.00005 0.34439 34 A18 0.05294 -0.04543 0.00000 0.34441 35 A19 0.01857 -0.00604 0.00000 0.34441 36 A20 -0.01489 0.00466 -0.00040 0.34475 37 A21 -0.00315 0.00044 0.00000 0.34595 38 A22 -0.00766 -0.00703 0.00017 0.34687 39 A23 0.00736 0.00782 0.00069 0.38079 40 A24 0.00030 -0.00031 0.00000 0.45217 41 A25 0.09610 -0.09272 -0.00007 0.45897 42 A26 -0.01109 0.03965 0.00000 0.47172 43 A27 -0.07698 0.11458 0.000001000.00000 44 A28 -0.06250 0.00431 0.000001000.00000 45 A29 0.06016 -0.01122 0.000001000.00000 46 A30 0.00508 0.00612 0.000001000.00000 47 D1 0.11440 -0.14999 0.000001000.00000 48 D2 0.11443 -0.12401 0.000001000.00000 49 D3 -0.04573 -0.01203 0.000001000.00000 50 D4 -0.04569 0.01395 0.000001000.00000 51 D5 0.05883 -0.04177 0.000001000.00000 52 D6 0.05886 -0.01579 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.12595 0.29265 0.000001000.00000 55 D9 0.19133 -0.14372 0.000001000.00000 56 D10 -0.19133 0.14372 0.000001000.00000 57 D11 -0.31728 0.43638 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.12595 -0.29265 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.31728 -0.43638 0.000001000.00000 62 D16 0.18456 0.10073 0.000001000.00000 63 D17 0.03089 0.01352 0.000001000.00000 64 D18 0.00783 0.05459 0.000001000.00000 65 D19 0.18460 0.07504 0.000001000.00000 66 D20 0.03093 -0.01218 0.000001000.00000 67 D21 0.00788 0.02889 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.12918 0.10379 0.000001000.00000 70 D24 0.18713 0.04570 0.000001000.00000 71 D25 -0.18713 -0.04570 0.000001000.00000 72 D26 -0.05794 0.05808 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.12918 -0.10379 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05794 -0.05808 0.000001000.00000 77 D31 -0.18456 -0.10073 0.000001000.00000 78 D32 -0.18460 -0.07504 0.000001000.00000 79 D33 -0.00783 -0.05459 0.000001000.00000 80 D34 -0.00788 -0.02889 0.000001000.00000 81 D35 -0.03089 -0.01352 0.000001000.00000 82 D36 -0.03093 0.01218 0.000001000.00000 83 D37 -0.11440 0.14999 0.000001000.00000 84 D38 -0.05883 0.04177 0.000001000.00000 85 D39 0.04573 0.01203 0.000001000.00000 86 D40 -0.11443 0.12401 0.000001000.00000 87 D41 -0.05886 0.01579 0.000001000.00000 88 D42 0.04569 -0.01395 0.000001000.00000 RFO step: Lambda0=4.744375814D-04 Lambda=-1.51906106D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04694790 RMS(Int)= 0.02609225 Iteration 2 RMS(Cart)= 0.01295553 RMS(Int)= 0.00347977 Iteration 3 RMS(Cart)= 0.00040065 RMS(Int)= 0.00337275 Iteration 4 RMS(Cart)= 0.00000438 RMS(Int)= 0.00337275 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00337275 ClnCor: largest displacement from symmetrization is 2.43D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61511 0.00007 0.00000 -0.00022 0.00204 2.61715 R2 7.03421 -0.00216 0.00000 -0.14520 -0.14661 6.88760 R3 2.01347 0.00023 0.00000 0.00145 0.00145 2.01492 R4 2.02724 0.00002 0.00000 -0.00050 -0.00050 2.02674 R5 2.57025 0.00052 0.00000 0.00083 0.00115 2.57140 R6 2.02800 0.00024 0.00000 0.00200 0.00200 2.03001 R7 13.14970 0.00079 0.00000 -0.06543 -0.06571 13.08399 R8 2.02517 0.00006 0.00000 0.00069 0.00069 2.02585 R9 2.02752 -0.00015 0.00000 -0.00036 -0.00036 2.02716 R10 2.57025 0.00052 0.00000 0.00083 0.00115 2.57140 R11 2.02752 -0.00015 0.00000 -0.00036 -0.00036 2.02716 R12 2.02517 0.00006 0.00000 0.00069 0.00069 2.02585 R13 2.61511 0.00007 0.00000 -0.00022 0.00204 2.61715 R14 2.02800 0.00024 0.00000 0.00200 0.00200 2.03001 R15 2.02724 0.00002 0.00000 -0.00050 -0.00050 2.02674 R16 2.01347 0.00023 0.00000 0.00145 0.00145 2.01492 A1 1.40641 0.00034 0.00000 0.01421 0.01472 1.42113 A2 2.12270 0.00001 0.00000 -0.00958 -0.00905 2.11365 A3 2.10225 0.00055 0.00000 0.01382 0.00523 2.10748 A4 0.74418 -0.00020 0.00000 0.00333 0.01145 0.75563 A5 2.73825 -0.00091 0.00000 -0.06803 -0.07394 2.66431 A6 2.05782 -0.00056 0.00000 -0.00399 0.00412 2.06194 A7 2.19885 0.00063 0.00000 0.01631 0.00952 2.20836 A8 2.04934 -0.00075 0.00000 -0.01156 -0.00819 2.04115 A9 2.03479 0.00012 0.00000 -0.00490 -0.00149 2.03330 A10 0.09785 0.00022 0.00000 0.02356 0.02556 0.12341 A11 2.09895 0.00148 0.00000 0.00870 0.00607 2.10502 A12 2.14129 -0.00154 0.00000 -0.00892 -0.00646 2.13483 A13 2.04135 0.00134 0.00000 0.01232 0.01462 2.05597 A14 2.19723 -0.00144 0.00000 -0.01350 -0.01612 2.18111 A15 2.04262 0.00007 0.00000 -0.00014 -0.00013 2.04249 A16 0.09785 0.00022 0.00000 0.02356 0.02556 0.12341 A17 2.19723 -0.00144 0.00000 -0.01350 -0.01612 2.18111 A18 2.04135 0.00134 0.00000 0.01232 0.01462 2.05597 A19 2.14129 -0.00154 0.00000 -0.00892 -0.00646 2.13483 A20 2.09895 0.00148 0.00000 0.00870 0.00607 2.10502 A21 2.04262 0.00007 0.00000 -0.00014 -0.00013 2.04249 A22 2.19885 0.00063 0.00000 0.01631 0.00952 2.20836 A23 2.03479 0.00012 0.00000 -0.00490 -0.00149 2.03330 A24 2.04934 -0.00075 0.00000 -0.01156 -0.00819 2.04115 A25 1.40641 0.00034 0.00000 0.01421 0.01472 1.42113 A26 2.73825 -0.00091 0.00000 -0.06803 -0.07394 2.66431 A27 0.74418 -0.00020 0.00000 0.00333 0.01145 0.75563 A28 2.10225 0.00055 0.00000 0.01382 0.00523 2.10748 A29 2.12270 0.00001 0.00000 -0.00958 -0.00905 2.11365 A30 2.05782 -0.00056 0.00000 -0.00399 0.00412 2.06194 D1 2.98857 -0.00042 0.00000 -0.06460 -0.06982 2.91874 D2 -0.17599 -0.00026 0.00000 -0.07236 -0.07739 -0.25338 D3 -3.08376 0.00003 0.00000 0.03620 0.03487 -3.04888 D4 0.03488 0.00019 0.00000 0.02844 0.02730 0.06218 D5 0.02623 -0.00015 0.00000 0.04567 0.05026 0.07649 D6 -3.13832 0.00001 0.00000 0.03791 0.04268 -3.09563 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.40239 -0.00041 0.00000 0.18769 0.18200 0.58439 D9 -0.26625 -0.00063 0.00000 -0.12906 -0.13167 -0.39792 D10 0.26625 0.00063 0.00000 0.12906 0.13167 0.39792 D11 -2.47295 0.00022 0.00000 0.31676 0.31367 -2.15928 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.40239 0.00041 0.00000 -0.18769 -0.18200 -0.58439 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 2.47295 -0.00022 0.00000 -0.31676 -0.31367 2.15928 D16 -2.17424 0.00025 0.00000 0.24029 0.23975 -1.93449 D17 -3.13770 0.00023 0.00000 0.00979 0.00883 -3.12887 D18 0.03201 -0.00004 0.00000 0.02548 0.02615 0.05815 D19 0.99014 0.00010 0.00000 0.24807 0.24737 1.23751 D20 0.02668 0.00008 0.00000 0.01757 0.01645 0.04313 D21 -3.08680 -0.00018 0.00000 0.03326 0.03377 -3.05303 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -2.15143 0.00025 0.00000 0.23529 0.23505 -1.91638 D24 0.92026 -0.00022 0.00000 0.21204 0.21071 1.13098 D25 -0.92026 0.00022 0.00000 -0.21204 -0.21071 -1.13098 D26 0.06990 0.00046 0.00000 0.02325 0.02434 0.09424 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 2.15143 -0.00025 0.00000 -0.23529 -0.23505 1.91638 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.06990 -0.00046 0.00000 -0.02325 -0.02434 -0.09424 D31 2.17424 -0.00025 0.00000 -0.24029 -0.23975 1.93449 D32 -0.99014 -0.00010 0.00000 -0.24807 -0.24737 -1.23751 D33 -0.03201 0.00004 0.00000 -0.02548 -0.02615 -0.05815 D34 3.08680 0.00018 0.00000 -0.03326 -0.03377 3.05303 D35 3.13770 -0.00023 0.00000 -0.00979 -0.00883 3.12887 D36 -0.02668 -0.00008 0.00000 -0.01757 -0.01645 -0.04313 D37 -2.98857 0.00042 0.00000 0.06460 0.06982 -2.91874 D38 -0.02623 0.00015 0.00000 -0.04567 -0.05026 -0.07649 D39 3.08376 -0.00003 0.00000 -0.03620 -0.03487 3.04888 D40 0.17599 0.00026 0.00000 0.07236 0.07739 0.25338 D41 3.13832 -0.00001 0.00000 -0.03791 -0.04268 3.09563 D42 -0.03488 -0.00019 0.00000 -0.02844 -0.02730 -0.06218 Item Value Threshold Converged? Maximum Force 0.002163 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.153533 0.001800 NO RMS Displacement 0.056345 0.001200 NO Predicted change in Energy=-8.070983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.181314 0.097803 2.249549 2 6 0 -7.556522 1.242091 2.716754 3 6 0 -8.144653 2.269735 3.387295 4 6 0 -5.058609 -2.412407 -0.673763 5 6 0 -5.646740 -1.384764 -0.003222 6 6 0 -5.021948 -0.240475 0.463983 7 1 0 -7.621022 -0.694002 1.806824 8 1 0 -6.496655 1.317202 2.558590 9 1 0 -6.706607 -1.459875 0.154942 10 1 0 -3.959749 -0.120919 0.376200 11 1 0 -5.582240 0.551329 0.906708 12 1 0 -9.243513 -0.021753 2.337332 13 1 0 -7.569452 3.119860 3.696635 14 1 0 -9.180411 2.254415 3.666068 15 1 0 -4.022851 -2.397088 -0.952536 16 1 0 -5.633810 -3.262533 -0.983103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384934 0.000000 3 C 2.452162 1.360726 0.000000 4 C 4.959657 5.575888 6.923750 0.000000 5 C 3.700952 4.236260 5.575888 1.360726 0.000000 6 C 3.644760 3.700952 4.959657 2.452162 1.384934 7 H 1.066249 2.140231 3.399384 3.958812 2.766081 8 H 2.102503 1.074233 2.076046 5.140629 3.819143 9 H 2.998083 3.819143 5.140629 2.076046 1.074233 10 H 4.623731 4.502529 5.682899 2.749696 2.141775 11 H 2.960422 2.766081 3.958812 3.399384 2.140231 12 H 1.072504 2.141775 2.749696 5.682899 4.502529 13 H 3.406063 2.118101 1.072036 7.484029 6.138191 14 H 2.766893 2.136121 1.072727 7.589639 6.260522 15 H 5.811251 6.260522 7.589639 1.072727 2.136121 16 H 5.313348 6.138191 7.484029 1.072036 2.118101 6 7 8 9 10 6 C 0.000000 7 H 2.960422 0.000000 8 H 2.998083 2.423695 0.000000 9 H 2.102503 2.037506 3.678827 0.000000 10 H 1.072504 3.972409 3.642378 3.063819 0.000000 11 H 1.066249 2.552977 2.037506 2.423695 1.834621 12 H 4.623731 1.834621 3.063819 3.642378 5.636847 13 H 5.313348 4.256711 2.386548 5.853380 5.878596 14 H 5.811251 3.818592 3.050807 5.678350 6.612168 15 H 2.766893 4.843697 5.678350 3.050807 2.636373 16 H 3.406063 4.281361 5.853380 2.386548 3.810501 11 12 13 14 15 11 H 0.000000 12 H 3.972409 0.000000 13 H 4.281361 3.810501 0.000000 14 H 4.843697 2.636373 1.828967 0.000000 15 H 3.818592 6.612168 8.039271 8.340768 0.000000 16 H 4.256711 5.878596 8.147490 8.039271 1.828967 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579683 0.169139 0.892783 2 6 0 -0.954891 1.313427 1.359988 3 6 0 -1.543022 2.341071 2.030529 4 6 0 1.543022 -2.341071 -2.030529 5 6 0 0.954891 -1.313427 -1.359988 6 6 0 1.579683 -0.169139 -0.892783 7 1 0 -1.019391 -0.622666 0.450058 8 1 0 0.104976 1.388539 1.201824 9 1 0 -0.104976 -1.388539 -1.201824 10 1 0 2.641882 -0.049583 -0.980566 11 1 0 1.019391 0.622666 -0.450058 12 1 0 -2.641882 0.049583 0.980566 13 1 0 -0.967821 3.191196 2.339869 14 1 0 -2.578780 2.325751 2.309302 15 1 0 2.578780 -2.325751 -2.309302 16 1 0 0.967821 -3.191196 -2.339869 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2088274 0.9697712 0.8887655 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 192.1547487537 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) 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) = -231.462559591 A.U. after 11 cycles Convg = 0.5939D-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 0.001588105 0.003356885 -0.003456549 2 6 0.001494306 -0.000321782 0.002942952 3 6 0.000609394 -0.000067280 0.000643762 4 6 -0.000609394 0.000067280 -0.000643762 5 6 -0.001494306 0.000321782 -0.002942952 6 6 -0.001588105 -0.003356885 0.003456549 7 1 -0.000013687 -0.000420429 0.000593867 8 1 0.000540219 -0.000736350 -0.000174512 9 1 -0.000540219 0.000736350 0.000174512 10 1 -0.000124612 0.001505094 -0.001129019 11 1 0.000013687 0.000420429 -0.000593867 12 1 0.000124612 -0.001505094 0.001129019 13 1 -0.000992480 0.000342497 -0.000389180 14 1 -0.000528975 -0.000357112 -0.001350238 15 1 0.000528975 0.000357112 0.001350238 16 1 0.000992480 -0.000342497 0.000389180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003456549 RMS 0.001383838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001286244 RMS 0.000498443 Search for a saddle point. Step number 55 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00048 0.00118 0.00304 0.00612 0.00869 Eigenvalues --- 0.00929 0.01007 0.01069 0.01520 0.01730 Eigenvalues --- 0.01935 0.02135 0.02293 0.02983 0.04172 Eigenvalues --- 0.06915 0.07897 0.09076 0.11924 0.14569 Eigenvalues --- 0.14965 0.15096 0.15857 0.15900 0.15942 Eigenvalues --- 0.15994 0.16083 0.20340 0.34385 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34475 0.34595 0.34686 0.37962 0.45217 Eigenvalues --- 0.45839 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D15 R2 D8 D13 1 0.42233 -0.42233 0.27166 0.26390 -0.26390 R7 D37 D1 D10 D9 1 -0.24278 0.19085 -0.19085 0.15843 -0.15843 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04832 -0.00118 0.00013 -0.00048 2 R2 -0.44121 0.27166 -0.00112 0.00118 3 R3 0.00276 0.00485 0.00000 0.00304 4 R4 0.00207 -0.00040 0.00000 0.00612 5 R5 0.03886 0.00360 -0.00016 0.00869 6 R6 0.00088 -0.00093 0.00000 0.00929 7 R7 0.27949 -0.24278 0.00000 0.01007 8 R8 -0.00035 -0.00010 0.00000 0.01069 9 R9 -0.00002 0.00075 0.00096 0.01520 10 R10 0.03886 0.00360 0.00000 0.01730 11 R11 -0.00002 0.00075 -0.00041 0.01935 12 R12 -0.00035 -0.00010 0.00000 0.02135 13 R13 0.04832 -0.00118 -0.00019 0.02293 14 R14 0.00088 -0.00093 -0.00210 0.02983 15 R15 0.00207 -0.00040 -0.00116 0.04172 16 R16 0.00276 0.00485 0.00000 0.06915 17 A1 0.08910 -0.07803 -0.00170 0.07897 18 A2 0.06106 -0.01316 0.00012 0.09076 19 A3 -0.05839 0.00004 0.00000 0.11924 20 A4 -0.09276 0.12260 -0.00222 0.14569 21 A5 0.01470 -0.00314 -0.00115 0.14965 22 A6 -0.00146 0.01261 0.00000 0.15096 23 A7 0.00424 -0.01634 0.00000 0.15857 24 A8 -0.00551 0.00331 0.00022 0.15900 25 A9 0.00122 0.01391 0.00000 0.15942 26 A10 -0.08843 0.10399 0.00000 0.15994 27 A11 -0.00814 0.00381 -0.00153 0.16083 28 A12 0.01154 -0.00644 0.00000 0.20340 29 A13 0.04623 -0.02747 -0.00037 0.34385 30 A14 -0.03916 0.02078 -0.00001 0.34434 31 A15 -0.00233 0.00087 0.00000 0.34437 32 A16 -0.08843 0.10399 0.00000 0.34437 33 A17 -0.03916 0.02078 0.00046 0.34439 34 A18 0.04623 -0.02747 0.00000 0.34441 35 A19 0.01154 -0.00644 0.00000 0.34441 36 A20 -0.00814 0.00381 -0.00008 0.34475 37 A21 -0.00233 0.00087 0.00000 0.34595 38 A22 0.00424 -0.01634 0.00069 0.34686 39 A23 0.00122 0.01391 -0.00005 0.37962 40 A24 -0.00551 0.00331 0.00000 0.45217 41 A25 0.08910 -0.07803 -0.00113 0.45839 42 A26 0.01470 -0.00314 0.00000 0.47172 43 A27 -0.09276 0.12260 0.000001000.00000 44 A28 -0.05839 0.00004 0.000001000.00000 45 A29 0.06106 -0.01316 0.000001000.00000 46 A30 -0.00146 0.01261 0.000001000.00000 47 D1 0.12963 -0.19085 0.000001000.00000 48 D2 0.12734 -0.15404 0.000001000.00000 49 D3 -0.04062 -0.02791 0.000001000.00000 50 D4 -0.04290 0.00889 0.000001000.00000 51 D5 0.04916 -0.06584 0.000001000.00000 52 D6 0.04687 -0.02904 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.13070 0.26390 0.000001000.00000 55 D9 0.19330 -0.15843 0.000001000.00000 56 D10 -0.19330 0.15843 0.000001000.00000 57 D11 -0.32400 0.42233 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.13070 -0.26390 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.32400 -0.42233 0.000001000.00000 62 D16 0.18116 0.13145 0.000001000.00000 63 D17 0.03161 0.01456 0.000001000.00000 64 D18 0.00300 0.06183 0.000001000.00000 65 D19 0.18354 0.09495 0.000001000.00000 66 D20 0.03399 -0.02194 0.000001000.00000 67 D21 0.00538 0.02533 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.12574 0.13848 0.000001000.00000 70 D24 0.18766 0.06261 0.000001000.00000 71 D25 -0.18766 -0.06261 0.000001000.00000 72 D26 -0.06192 0.07587 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.12574 -0.13848 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.06192 -0.07587 0.000001000.00000 77 D31 -0.18116 -0.13145 0.000001000.00000 78 D32 -0.18354 -0.09495 0.000001000.00000 79 D33 -0.00300 -0.06183 0.000001000.00000 80 D34 -0.00538 -0.02533 0.000001000.00000 81 D35 -0.03161 -0.01456 0.000001000.00000 82 D36 -0.03399 0.02194 0.000001000.00000 83 D37 -0.12963 0.19085 0.000001000.00000 84 D38 -0.04916 0.06584 0.000001000.00000 85 D39 0.04062 0.02791 0.000001000.00000 86 D40 -0.12734 0.15404 0.000001000.00000 87 D41 -0.04687 0.02904 0.000001000.00000 88 D42 0.04290 -0.00889 0.000001000.00000 RFO step: Lambda0=3.442280370D-05 Lambda=-9.40757581D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.04245790 RMS(Int)= 0.01081180 Iteration 2 RMS(Cart)= 0.01400282 RMS(Int)= 0.00123387 Iteration 3 RMS(Cart)= 0.00008830 RMS(Int)= 0.00122521 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00122521 ClnCor: largest displacement from symmetrization is 1.57D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61715 -0.00077 0.00000 -0.00085 -0.00098 2.61617 R2 6.88760 -0.00129 0.00000 -0.25661 -0.25398 6.63362 R3 2.01492 0.00006 0.00000 -0.00229 -0.00229 2.01263 R4 2.02674 0.00014 0.00000 0.00020 0.00020 2.02694 R5 2.57140 0.00023 0.00000 -0.00382 -0.00170 2.56970 R6 2.03001 0.00051 0.00000 0.00287 0.00287 2.03288 R7 13.08399 -0.00043 0.00000 0.05958 0.05748 13.14147 R8 2.02585 -0.00037 0.00000 -0.00123 -0.00123 2.02462 R9 2.02716 0.00016 0.00000 0.00074 0.00074 2.02790 R10 2.57140 0.00023 0.00000 -0.00382 -0.00170 2.56970 R11 2.02716 0.00016 0.00000 0.00074 0.00074 2.02790 R12 2.02585 -0.00037 0.00000 -0.00123 -0.00123 2.02462 R13 2.61715 -0.00077 0.00000 -0.00085 -0.00098 2.61617 R14 2.03001 0.00051 0.00000 0.00287 0.00287 2.03288 R15 2.02674 0.00014 0.00000 0.00020 0.00020 2.02694 R16 2.01492 0.00006 0.00000 -0.00229 -0.00229 2.01263 A1 1.42113 0.00026 0.00000 0.05112 0.05146 1.47260 A2 2.11365 0.00020 0.00000 0.00156 0.00148 2.11513 A3 2.10748 0.00004 0.00000 0.00415 0.00456 2.11205 A4 0.75563 0.00019 0.00000 -0.05302 -0.05396 0.70167 A5 2.66431 -0.00005 0.00000 -0.03942 -0.04005 2.62426 A6 2.06194 -0.00026 0.00000 -0.00561 -0.00598 2.05596 A7 2.20836 0.00023 0.00000 0.01243 0.01693 2.22529 A8 2.04115 -0.00086 0.00000 -0.00754 -0.00979 2.03136 A9 2.03330 0.00063 0.00000 -0.00513 -0.00743 2.02587 A10 0.12341 0.00023 0.00000 -0.03469 -0.03369 0.08972 A11 2.10502 0.00087 0.00000 0.00273 0.00394 2.10897 A12 2.13483 -0.00100 0.00000 -0.00146 -0.00321 2.13162 A13 2.05597 0.00077 0.00000 0.02478 0.02344 2.07941 A14 2.18111 -0.00098 0.00000 -0.02573 -0.02419 2.15692 A15 2.04249 0.00015 0.00000 0.00031 0.00010 2.04259 A16 0.12341 0.00023 0.00000 -0.03469 -0.03369 0.08972 A17 2.18111 -0.00098 0.00000 -0.02573 -0.02419 2.15692 A18 2.05597 0.00077 0.00000 0.02478 0.02344 2.07941 A19 2.13483 -0.00100 0.00000 -0.00146 -0.00321 2.13162 A20 2.10502 0.00087 0.00000 0.00273 0.00394 2.10897 A21 2.04249 0.00015 0.00000 0.00031 0.00010 2.04259 A22 2.20836 0.00023 0.00000 0.01243 0.01693 2.22529 A23 2.03330 0.00063 0.00000 -0.00513 -0.00743 2.02587 A24 2.04115 -0.00086 0.00000 -0.00754 -0.00979 2.03136 A25 1.42113 0.00026 0.00000 0.05112 0.05146 1.47260 A26 2.66431 -0.00005 0.00000 -0.03942 -0.04005 2.62426 A27 0.75563 0.00019 0.00000 -0.05302 -0.05396 0.70167 A28 2.10748 0.00004 0.00000 0.00415 0.00456 2.11205 A29 2.11365 0.00020 0.00000 0.00156 0.00148 2.11513 A30 2.06194 -0.00026 0.00000 -0.00561 -0.00598 2.05596 D1 2.91874 -0.00047 0.00000 0.04834 0.05054 2.96928 D2 -0.25338 -0.00027 0.00000 0.03834 0.04018 -0.21320 D3 -3.04888 0.00017 0.00000 0.02932 0.03014 -3.01874 D4 0.06218 0.00038 0.00000 0.01932 0.01979 0.08197 D5 0.07649 -0.00084 0.00000 0.03657 0.03578 0.11226 D6 -3.09563 -0.00063 0.00000 0.02656 0.02542 -3.07022 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.58439 -0.00085 0.00000 -0.07729 -0.07627 0.50812 D9 -0.39792 -0.00069 0.00000 0.00124 0.00215 -0.39578 D10 0.39792 0.00069 0.00000 -0.00124 -0.00215 0.39578 D11 -2.15928 -0.00016 0.00000 -0.07853 -0.07841 -2.23770 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.58439 0.00085 0.00000 0.07729 0.07627 -0.50812 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 2.15928 0.00016 0.00000 0.07853 0.07841 2.23770 D16 -1.93449 0.00039 0.00000 0.08472 0.08477 -1.84972 D17 -3.12887 0.00031 0.00000 0.01913 0.01927 -3.10961 D18 0.05815 -0.00018 0.00000 -0.02352 -0.02370 0.03446 D19 1.23751 0.00021 0.00000 0.09472 0.09513 1.33265 D20 0.04313 0.00013 0.00000 0.02913 0.02963 0.07276 D21 -3.05303 -0.00036 0.00000 -0.01351 -0.01333 -3.06636 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.91638 0.00056 0.00000 0.08750 0.08784 -1.82853 D24 1.13098 -0.00016 0.00000 0.07943 0.07998 1.21096 D25 -1.13098 0.00016 0.00000 -0.07943 -0.07998 -1.21096 D26 0.09424 0.00072 0.00000 0.00807 0.00786 0.10210 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.91638 -0.00056 0.00000 -0.08750 -0.08784 1.82853 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.09424 -0.00072 0.00000 -0.00807 -0.00786 -0.10210 D31 1.93449 -0.00039 0.00000 -0.08472 -0.08477 1.84972 D32 -1.23751 -0.00021 0.00000 -0.09472 -0.09513 -1.33265 D33 -0.05815 0.00018 0.00000 0.02352 0.02370 -0.03446 D34 3.05303 0.00036 0.00000 0.01351 0.01333 3.06636 D35 3.12887 -0.00031 0.00000 -0.01913 -0.01927 3.10961 D36 -0.04313 -0.00013 0.00000 -0.02913 -0.02963 -0.07276 D37 -2.91874 0.00047 0.00000 -0.04834 -0.05054 -2.96928 D38 -0.07649 0.00084 0.00000 -0.03657 -0.03578 -0.11226 D39 3.04888 -0.00017 0.00000 -0.02932 -0.03014 3.01874 D40 0.25338 0.00027 0.00000 -0.03834 -0.04018 0.21320 D41 3.09563 0.00063 0.00000 -0.02656 -0.02542 3.07022 D42 -0.06218 -0.00038 0.00000 -0.01932 -0.01979 -0.08197 Item Value Threshold Converged? Maximum Force 0.001286 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.163514 0.001800 NO RMS Displacement 0.054623 0.001200 NO Predicted change in Energy=-4.799556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.122829 0.124816 2.210078 2 6 0 -7.540305 1.279541 2.703922 3 6 0 -8.141513 2.272182 3.412682 4 6 0 -5.061749 -2.414854 -0.699150 5 6 0 -5.662957 -1.422214 0.009610 6 6 0 -5.080433 -0.267489 0.503454 7 1 0 -7.534494 -0.641547 1.761904 8 1 0 -6.483013 1.389928 2.539015 9 1 0 -6.720249 -1.532601 0.174517 10 1 0 -4.021250 -0.111369 0.438216 11 1 0 -5.668768 0.498874 0.951628 12 1 0 -9.182012 -0.031303 2.275316 13 1 0 -7.591182 3.138692 3.719533 14 1 0 -9.176767 2.227837 3.691720 15 1 0 -4.026495 -2.370509 -0.978188 16 1 0 -5.612080 -3.281365 -1.006001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384415 0.000000 3 C 2.461257 1.359826 0.000000 4 C 4.927853 5.601134 6.954165 0.000000 5 C 3.645041 4.252438 5.601134 1.359826 0.000000 6 C 3.510361 3.645041 4.927853 2.461257 1.384415 7 H 1.065039 2.139628 3.403432 3.913550 2.680042 8 H 2.097070 1.075754 2.071784 5.194427 3.870209 9 H 2.976200 3.870209 5.194427 2.071784 1.075754 10 H 4.474173 4.410420 5.612961 2.771693 2.144112 11 H 2.783169 2.680042 3.913550 3.403432 2.139628 12 H 1.072613 2.144112 2.771693 5.612961 4.410420 13 H 3.412412 2.119080 1.071384 7.534233 6.187362 14 H 2.780063 2.133780 1.073117 7.600506 6.263199 15 H 5.759482 6.263199 7.600506 1.073117 2.133780 16 H 5.314987 6.187362 7.534233 1.071384 2.119080 6 7 8 9 10 6 C 0.000000 7 H 2.783169 0.000000 8 H 2.976200 2.415865 0.000000 9 H 2.097070 1.994184 3.766736 0.000000 10 H 1.072613 3.791585 3.567566 3.061704 0.000000 11 H 1.065039 2.331960 1.994184 2.415865 1.830384 12 H 4.474173 1.830384 3.061704 3.567566 5.478577 13 H 5.314987 4.257433 2.383241 5.928460 5.837324 14 H 5.759482 3.828134 3.047480 5.704918 6.529665 15 H 2.780063 4.775298 5.704918 3.047480 2.666447 16 H 3.412412 4.280843 5.928460 2.383241 3.829540 11 12 13 14 15 11 H 0.000000 12 H 3.791585 0.000000 13 H 4.280843 3.829540 0.000000 14 H 4.775298 2.666447 1.828801 0.000000 15 H 3.828134 6.529665 8.070123 8.335355 0.000000 16 H 4.257433 5.837324 8.213687 8.070123 1.828801 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521198 0.196152 0.853312 2 6 0 -0.938674 1.350878 1.347156 3 6 0 -1.539882 2.343518 2.055916 4 6 0 1.539882 -2.343518 -2.055916 5 6 0 0.938674 -1.350878 -1.347156 6 6 0 1.521198 -0.196152 -0.853312 7 1 0 -0.932863 -0.570210 0.405138 8 1 0 0.118618 1.461265 1.182249 9 1 0 -0.118618 -1.461265 -1.182249 10 1 0 2.580381 -0.040033 -0.918550 11 1 0 0.932863 0.570210 -0.405138 12 1 0 -2.580381 0.040033 0.918550 13 1 0 -0.989551 3.210029 2.362767 14 1 0 -2.575136 2.299173 2.334954 15 1 0 2.575136 -2.299173 -2.334954 16 1 0 0.989551 -3.210029 -2.362767 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0166394 0.9691686 0.8930394 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 192.7935307764 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.462990420 A.U. after 11 cycles Convg = 0.4393D-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 -0.001144137 0.003012769 -0.004739154 2 6 0.006416621 0.001018340 0.004735199 3 6 -0.002774085 -0.000750024 -0.002903668 4 6 0.002774085 0.000750024 0.002903668 5 6 -0.006416621 -0.001018340 -0.004735199 6 6 0.001144137 -0.003012769 0.004739154 7 1 0.000434465 0.000036061 0.000486452 8 1 -0.000060516 -0.000456015 0.000387760 9 1 0.000060516 0.000456015 -0.000387760 10 1 -0.000168163 0.001519429 -0.002463293 11 1 -0.000434465 -0.000036061 -0.000486452 12 1 0.000168163 -0.001519429 0.002463293 13 1 -0.000189677 -0.000081456 0.000457714 14 1 -0.000172963 -0.000418202 -0.000525329 15 1 0.000172963 0.000418202 0.000525329 16 1 0.000189677 0.000081456 -0.000457714 ------------------------------------------------------------------- Cartesian Forces: Max 0.006416621 RMS 0.002273885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001487105 RMS 0.000458409 Search for a saddle point. Step number 56 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00014 0.00129 0.00299 0.00605 0.00919 Eigenvalues --- 0.00931 0.00973 0.01021 0.01480 0.01714 Eigenvalues --- 0.01915 0.02135 0.02313 0.02837 0.04148 Eigenvalues --- 0.06348 0.07381 0.09526 0.12668 0.14575 Eigenvalues --- 0.14951 0.15096 0.15919 0.15938 0.15964 Eigenvalues --- 0.15991 0.16081 0.20592 0.34384 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34475 0.34595 0.34686 0.37525 0.45217 Eigenvalues --- 0.45831 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D11 D28 D23 D31 1 -0.38948 0.38948 -0.25032 0.25032 -0.24335 D16 D32 D19 D13 D8 1 0.24335 -0.22472 0.22472 -0.21842 0.21842 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.8937 Tangent TS vect // Eig F Eigenval 1 R1 0.04902 -0.00134 -0.00075 0.00129 2 R2 -0.42889 0.37965 0.00059 -0.00014 3 R3 0.00311 0.00375 0.00000 0.00299 4 R4 0.00228 -0.00087 0.00000 0.00605 5 R5 0.04680 0.00430 0.00000 0.00919 6 R6 0.00096 -0.00115 0.00056 0.00931 7 R7 0.24843 -0.24528 0.00000 0.00973 8 R8 -0.00014 0.00081 0.00000 0.01021 9 R9 0.00013 -0.00053 0.00009 0.01480 10 R10 0.04680 0.00430 0.00000 0.01714 11 R11 0.00013 -0.00053 -0.00008 0.01915 12 R12 -0.00014 0.00081 0.00000 0.02135 13 R13 0.04902 -0.00134 0.00042 0.02313 14 R14 0.00096 -0.00115 -0.00304 0.02837 15 R15 0.00228 -0.00087 -0.00146 0.04148 16 R16 0.00311 0.00375 0.00000 0.06348 17 A1 0.08536 -0.11468 0.00041 0.07381 18 A2 0.05744 0.00694 0.00172 0.09526 19 A3 -0.05190 -0.01104 0.00000 0.12668 20 A4 -0.09178 0.13884 -0.00018 0.14575 21 A5 0.00830 0.07339 -0.00135 0.14951 22 A6 -0.00480 0.00414 0.00000 0.15096 23 A7 0.02544 -0.03406 0.00000 0.15919 24 A8 -0.01605 0.01214 0.00024 0.15938 25 A9 -0.00948 0.02218 0.00000 0.15964 26 A10 -0.07874 0.06380 0.00000 0.15991 27 A11 -0.00081 -0.00724 -0.00047 0.16081 28 A12 0.00354 0.00913 0.00000 0.20592 29 A13 0.04020 -0.04809 0.00015 0.34384 30 A14 -0.03239 0.04890 -0.00011 0.34434 31 A15 -0.00268 -0.00200 0.00000 0.34437 32 A16 -0.07874 0.06380 0.00000 0.34437 33 A17 -0.03239 0.04890 0.00024 0.34439 34 A18 0.04020 -0.04809 0.00000 0.34441 35 A19 0.00354 0.00913 0.00000 0.34441 36 A20 -0.00081 -0.00724 0.00015 0.34475 37 A21 -0.00268 -0.00200 0.00000 0.34595 38 A22 0.02544 -0.03406 -0.00013 0.34686 39 A23 -0.00948 0.02218 -0.00054 0.37525 40 A24 -0.01605 0.01214 0.00000 0.45217 41 A25 0.08536 -0.11468 -0.00005 0.45831 42 A26 0.00830 0.07339 0.00000 0.47172 43 A27 -0.09178 0.13884 0.000001000.00000 44 A28 -0.05190 -0.01104 0.000001000.00000 45 A29 0.05744 0.00694 0.000001000.00000 46 A30 -0.00480 0.00414 0.000001000.00000 47 D1 0.12995 -0.10118 0.000001000.00000 48 D2 0.12680 -0.09268 0.000001000.00000 49 D3 -0.03781 -0.03129 0.000001000.00000 50 D4 -0.04096 -0.02279 0.000001000.00000 51 D5 0.04724 -0.02701 0.000001000.00000 52 D6 0.04408 -0.01851 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.13198 0.21673 0.000001000.00000 55 D9 0.19968 -0.02565 0.000001000.00000 56 D10 -0.19968 0.02565 0.000001000.00000 57 D11 -0.33166 0.24239 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.13198 -0.21673 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.33166 -0.24239 0.000001000.00000 62 D16 0.18685 -0.22071 0.000001000.00000 63 D17 0.02849 -0.00105 0.000001000.00000 64 D18 0.00398 0.05117 0.000001000.00000 65 D19 0.19013 -0.22899 0.000001000.00000 66 D20 0.03177 -0.00933 0.000001000.00000 67 D21 0.00725 0.04289 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.13479 -0.23283 0.000001000.00000 70 D24 0.19612 -0.24739 0.000001000.00000 71 D25 -0.19612 0.24739 0.000001000.00000 72 D26 -0.06132 0.01457 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.13479 0.23283 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.06132 -0.01457 0.000001000.00000 77 D31 -0.18685 0.22071 0.000001000.00000 78 D32 -0.19013 0.22899 0.000001000.00000 79 D33 -0.00398 -0.05117 0.000001000.00000 80 D34 -0.00725 -0.04289 0.000001000.00000 81 D35 -0.02849 0.00105 0.000001000.00000 82 D36 -0.03177 0.00933 0.000001000.00000 83 D37 -0.12995 0.10118 0.000001000.00000 84 D38 -0.04724 0.02701 0.000001000.00000 85 D39 0.03781 0.03129 0.000001000.00000 86 D40 -0.12680 0.09268 0.000001000.00000 87 D41 -0.04408 0.01851 0.000001000.00000 88 D42 0.04096 0.02279 0.000001000.00000 RFO step: Lambda0=1.635312134D-03 Lambda=-9.08638868D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.224 Iteration 1 RMS(Cart)= 0.06554490 RMS(Int)= 0.00958785 Iteration 2 RMS(Cart)= 0.00317311 RMS(Int)= 0.00173892 Iteration 3 RMS(Cart)= 0.00004003 RMS(Int)= 0.00173802 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00173802 ClnCor: largest displacement from symmetrization is 2.30D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61617 -0.00016 0.00000 -0.00098 -0.00099 2.61518 R2 6.63362 0.00022 0.00000 0.19512 0.19880 6.83242 R3 2.01263 0.00001 0.00000 0.00241 0.00241 2.01504 R4 2.02694 0.00020 0.00000 -0.00038 -0.00038 2.02656 R5 2.56970 -0.00031 0.00000 0.00159 0.00481 2.57451 R6 2.03288 -0.00017 0.00000 -0.00052 -0.00052 2.03236 R7 13.14147 -0.00076 0.00000 -0.14501 -0.14822 12.99325 R8 2.02462 -0.00003 0.00000 0.00025 0.00025 2.02487 R9 2.02790 0.00005 0.00000 -0.00001 -0.00001 2.02789 R10 2.56970 -0.00031 0.00000 0.00159 0.00481 2.57451 R11 2.02790 0.00005 0.00000 -0.00001 -0.00001 2.02789 R12 2.02462 -0.00003 0.00000 0.00025 0.00025 2.02487 R13 2.61617 -0.00016 0.00000 -0.00098 -0.00099 2.61518 R14 2.03288 -0.00017 0.00000 -0.00052 -0.00052 2.03236 R15 2.02694 0.00020 0.00000 -0.00038 -0.00038 2.02656 R16 2.01263 0.00001 0.00000 0.00241 0.00241 2.01504 A1 1.47260 0.00002 0.00000 -0.06075 -0.06012 1.41248 A2 2.11513 -0.00020 0.00000 -0.00011 -0.00078 2.11435 A3 2.11205 -0.00022 0.00000 -0.00371 -0.00435 2.10770 A4 0.70167 0.00001 0.00000 0.07944 0.07881 0.78049 A5 2.62426 0.00061 0.00000 0.02961 0.02613 2.65039 A6 2.05596 0.00040 0.00000 0.00375 0.00501 2.06096 A7 2.22529 0.00006 0.00000 -0.01769 -0.01211 2.21318 A8 2.03136 -0.00025 0.00000 0.00574 0.00295 2.03432 A9 2.02587 0.00020 0.00000 0.01230 0.00946 2.03532 A10 0.08972 0.00028 0.00000 0.04554 0.04646 0.13617 A11 2.10897 0.00045 0.00000 -0.00203 -0.00023 2.10873 A12 2.13162 -0.00061 0.00000 0.00251 0.00052 2.13214 A13 2.07941 0.00040 0.00000 -0.02368 -0.02544 2.05397 A14 2.15692 -0.00057 0.00000 0.02251 0.02428 2.18120 A15 2.04259 0.00016 0.00000 -0.00055 -0.00070 2.04189 A16 0.08972 0.00028 0.00000 0.04554 0.04646 0.13617 A17 2.15692 -0.00057 0.00000 0.02251 0.02428 2.18120 A18 2.07941 0.00040 0.00000 -0.02368 -0.02544 2.05397 A19 2.13162 -0.00061 0.00000 0.00251 0.00052 2.13214 A20 2.10897 0.00045 0.00000 -0.00203 -0.00023 2.10873 A21 2.04259 0.00016 0.00000 -0.00055 -0.00070 2.04189 A22 2.22529 0.00006 0.00000 -0.01769 -0.01211 2.21318 A23 2.02587 0.00020 0.00000 0.01230 0.00946 2.03532 A24 2.03136 -0.00025 0.00000 0.00574 0.00295 2.03432 A25 1.47260 0.00002 0.00000 -0.06075 -0.06012 1.41248 A26 2.62426 0.00061 0.00000 0.02961 0.02613 2.65039 A27 0.70167 0.00001 0.00000 0.07944 0.07881 0.78049 A28 2.11205 -0.00022 0.00000 -0.00371 -0.00435 2.10770 A29 2.11513 -0.00020 0.00000 -0.00011 -0.00078 2.11435 A30 2.05596 0.00040 0.00000 0.00375 0.00501 2.06096 D1 2.96928 -0.00056 0.00000 -0.07892 -0.07650 2.89279 D2 -0.21320 -0.00026 0.00000 -0.06768 -0.06582 -0.27902 D3 -3.01874 -0.00002 0.00000 -0.01773 -0.01542 -3.03416 D4 0.08197 0.00028 0.00000 -0.00649 -0.00475 0.07722 D5 0.11226 -0.00149 0.00000 -0.02414 -0.02518 0.08708 D6 -3.07022 -0.00119 0.00000 -0.01290 -0.01451 -3.08472 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.50812 -0.00110 0.00000 0.13450 0.13597 0.64409 D9 -0.39578 -0.00078 0.00000 -0.04484 -0.04233 -0.43810 D10 0.39578 0.00078 0.00000 0.04484 0.04233 0.43810 D11 -2.23770 -0.00032 0.00000 0.17934 0.17830 -2.05940 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.50812 0.00110 0.00000 -0.13450 -0.13597 -0.64409 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 2.23770 0.00032 0.00000 -0.17934 -0.17830 2.05940 D16 -1.84972 0.00053 0.00000 -0.06378 -0.06356 -1.91328 D17 -3.10961 -0.00004 0.00000 0.00333 0.00357 -3.10603 D18 0.03446 0.00019 0.00000 0.03317 0.03302 0.06747 D19 1.33265 0.00024 0.00000 -0.07486 -0.07411 1.25854 D20 0.07276 -0.00033 0.00000 -0.00775 -0.00697 0.06579 D21 -3.06636 -0.00010 0.00000 0.02208 0.02247 -3.04389 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.82853 0.00045 0.00000 -0.06848 -0.06774 -1.89628 D24 1.21096 0.00036 0.00000 -0.08919 -0.08819 1.12277 D25 -1.21096 -0.00036 0.00000 0.08919 0.08819 -1.12277 D26 0.10210 0.00009 0.00000 0.02072 0.02044 0.12255 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.82853 -0.00045 0.00000 0.06848 0.06774 1.89628 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.10210 -0.00009 0.00000 -0.02072 -0.02044 -0.12255 D31 1.84972 -0.00053 0.00000 0.06378 0.06356 1.91328 D32 -1.33265 -0.00024 0.00000 0.07486 0.07411 -1.25854 D33 -0.03446 -0.00019 0.00000 -0.03317 -0.03302 -0.06747 D34 3.06636 0.00010 0.00000 -0.02208 -0.02247 3.04389 D35 3.10961 0.00004 0.00000 -0.00333 -0.00357 3.10603 D36 -0.07276 0.00033 0.00000 0.00775 0.00697 -0.06579 D37 -2.96928 0.00056 0.00000 0.07892 0.07650 -2.89279 D38 -0.11226 0.00149 0.00000 0.02414 0.02518 -0.08708 D39 3.01874 0.00002 0.00000 0.01773 0.01542 3.03416 D40 0.21320 0.00026 0.00000 0.06768 0.06582 0.27902 D41 3.07022 0.00119 0.00000 0.01290 0.01451 3.08472 D42 -0.08197 -0.00028 0.00000 0.00649 0.00475 -0.07722 Item Value Threshold Converged? Maximum Force 0.001487 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.212478 0.001800 NO RMS Displacement 0.066302 0.001200 NO Predicted change in Energy= 3.349100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.168333 0.075276 2.246722 2 6 0 -7.543038 1.217093 2.716211 3 6 0 -8.128819 2.257095 3.372956 4 6 0 -5.074443 -2.399768 -0.659424 5 6 0 -5.660224 -1.359765 -0.002679 6 6 0 -5.034929 -0.217948 0.466810 7 1 0 -7.606504 -0.729109 1.829184 8 1 0 -6.479270 1.277490 2.569898 9 1 0 -6.723992 -1.420162 0.143634 10 1 0 -3.969831 -0.110292 0.403255 11 1 0 -5.596758 0.586436 0.884348 12 1 0 -9.233431 -0.032380 2.310277 13 1 0 -7.555730 3.113412 3.666963 14 1 0 -9.166912 2.249074 3.644746 15 1 0 -4.036350 -2.391746 -0.931214 16 1 0 -5.647532 -3.256085 -0.953431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383893 0.000000 3 C 2.455667 1.362372 0.000000 4 C 4.913622 5.529065 6.875731 0.000000 5 C 3.661934 4.192559 5.529065 1.362372 0.000000 6 C 3.615562 3.661934 4.913622 2.455667 1.383893 7 H 1.066314 2.139754 3.401979 3.923723 2.746171 8 H 2.098260 1.075481 2.079794 5.091589 3.774136 9 H 2.957268 3.774136 5.091589 2.079794 1.075481 10 H 4.589142 4.458646 5.632124 2.755205 2.140886 11 H 2.954716 2.746171 3.923723 3.401979 2.139754 12 H 1.072410 2.140886 2.755205 5.632124 4.458646 13 H 3.409199 2.121348 1.071517 7.434350 6.088393 14 H 2.770745 2.136382 1.073113 7.542275 6.214845 15 H 5.767041 6.214845 7.542275 1.073113 2.136382 16 H 5.262450 6.088393 7.434350 1.071517 2.121348 6 7 8 9 10 6 C 0.000000 7 H 2.954716 0.000000 8 H 2.957268 2.417799 0.000000 9 H 2.098260 2.024218 3.636478 0.000000 10 H 1.072410 3.954946 3.594100 3.060811 0.000000 11 H 1.066314 2.581173 2.024218 2.417799 1.834059 12 H 4.589142 1.834059 3.060811 3.594100 5.598953 13 H 5.262450 4.259692 2.394354 5.801632 5.822605 14 H 5.767041 3.821088 3.053309 5.629293 6.563804 15 H 2.770745 4.809383 5.629293 3.053309 2.643911 16 H 3.409199 4.238646 5.801632 2.394354 3.814615 11 12 13 14 15 11 H 0.000000 12 H 3.954946 0.000000 13 H 4.238646 3.814615 0.000000 14 H 4.809383 2.643911 1.828519 0.000000 15 H 3.821088 6.563804 7.989746 8.294534 0.000000 16 H 4.259692 5.822605 8.096898 7.989746 1.828519 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566702 0.146612 0.889956 2 6 0 -0.941407 1.288429 1.359445 3 6 0 -1.527188 2.328432 2.016190 4 6 0 1.527188 -2.328432 -2.016190 5 6 0 0.941407 -1.288429 -1.359445 6 6 0 1.566702 -0.146612 -0.889956 7 1 0 -1.004873 -0.657773 0.472418 8 1 0 0.122361 1.348826 1.213132 9 1 0 -0.122361 -1.348826 -1.213132 10 1 0 2.631800 -0.038956 -0.953511 11 1 0 1.004873 0.657773 -0.472418 12 1 0 -2.631800 0.038956 0.953511 13 1 0 -0.954099 3.184749 2.310197 14 1 0 -2.565281 2.320410 2.287980 15 1 0 2.565281 -2.320410 -2.287980 16 1 0 0.954099 -3.184749 -2.310197 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1021867 0.9865229 0.9027165 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 192.6435695458 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.462694475 A.U. after 11 cycles Convg = 0.4305D-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 0.000051588 0.002975848 -0.003191483 2 6 0.002996808 0.001199416 0.003627643 3 6 -0.000093249 -0.001628873 -0.001234378 4 6 0.000093249 0.001628873 0.001234378 5 6 -0.002996808 -0.001199416 -0.003627643 6 6 -0.000051588 -0.002975848 0.003191483 7 1 0.000189778 -0.000101343 0.000609204 8 1 -0.000074173 -0.000318132 0.000209236 9 1 0.000074173 0.000318132 -0.000209236 10 1 0.000081008 0.001588963 -0.001368619 11 1 -0.000189778 0.000101343 -0.000609204 12 1 -0.000081008 -0.001588963 0.001368619 13 1 -0.000354422 0.000132219 0.000068974 14 1 -0.000264173 -0.000338002 -0.001253387 15 1 0.000264173 0.000338002 0.001253387 16 1 0.000354422 -0.000132219 -0.000068974 ------------------------------------------------------------------- Cartesian Forces: Max 0.003627643 RMS 0.001495605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001163832 RMS 0.000444192 Search for a saddle point. Step number 57 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00031 0.00178 0.00310 0.00635 0.00823 Eigenvalues --- 0.00948 0.01073 0.01136 0.01560 0.01771 Eigenvalues --- 0.01939 0.02135 0.02257 0.03012 0.04146 Eigenvalues --- 0.06833 0.07718 0.08650 0.11279 0.14411 Eigenvalues --- 0.14884 0.14911 0.15825 0.15879 0.15928 Eigenvalues --- 0.15995 0.16082 0.20236 0.34385 0.34434 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34475 0.34595 0.34688 0.38010 0.45217 Eigenvalues --- 0.45819 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D11 R7 D13 D8 1 -0.44154 0.44154 -0.38805 -0.30096 0.30096 R2 D1 D37 A4 A27 1 0.17624 -0.15164 0.15164 0.14932 0.14932 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04824 -0.00298 -0.00010 -0.00031 2 R2 -0.44100 0.17624 0.00132 0.00178 3 R3 0.00271 0.00272 0.00000 0.00310 4 R4 0.00204 0.00069 0.00000 0.00635 5 R5 0.03644 0.00136 -0.00002 0.00823 6 R6 0.00079 0.00001 0.00000 0.00948 7 R7 0.28711 -0.38805 0.00000 0.01073 8 R8 -0.00036 -0.00011 0.00000 0.01136 9 R9 -0.00007 -0.00020 0.00065 0.01560 10 R10 0.03644 0.00136 0.00000 0.01771 11 R11 -0.00007 -0.00020 -0.00040 0.01939 12 R12 -0.00036 -0.00011 0.00000 0.02135 13 R13 0.04824 -0.00298 -0.00012 0.02257 14 R14 0.00079 0.00001 -0.00214 0.03012 15 R15 0.00204 0.00069 -0.00148 0.04146 16 R16 0.00271 0.00272 0.00000 0.06833 17 A1 0.08873 -0.09412 -0.00071 0.07718 18 A2 0.06282 -0.00642 0.00047 0.08650 19 A3 -0.05717 0.00089 0.00000 0.11279 20 A4 -0.09875 0.14932 -0.00103 0.14411 21 A5 0.02214 -0.01379 -0.00154 0.14884 22 A6 -0.00417 0.00524 0.00000 0.14911 23 A7 0.00032 -0.00716 0.00000 0.15825 24 A8 -0.00344 -0.00214 0.00035 0.15879 25 A9 0.00306 0.00946 0.00000 0.15928 26 A10 -0.09034 0.08765 0.00000 0.15995 27 A11 -0.00975 0.00184 -0.00040 0.16082 28 A12 0.01243 -0.00303 0.00000 0.20236 29 A13 0.04752 -0.04015 0.00014 0.34385 30 A14 -0.03931 0.02956 0.00037 0.34434 31 A15 -0.00193 0.00112 0.00000 0.34437 32 A16 -0.09034 0.08765 0.00000 0.34437 33 A17 -0.03931 0.02956 -0.00028 0.34438 34 A18 0.04752 -0.04015 0.00000 0.34441 35 A19 0.01243 -0.00303 0.00000 0.34441 36 A20 -0.00975 0.00184 0.00001 0.34475 37 A21 -0.00193 0.00112 0.00000 0.34595 38 A22 0.00032 -0.00716 -0.00004 0.34688 39 A23 0.00306 0.00946 -0.00187 0.38010 40 A24 -0.00344 -0.00214 0.00000 0.45217 41 A25 0.08873 -0.09412 0.00029 0.45819 42 A26 0.02214 -0.01379 0.00000 0.47172 43 A27 -0.09875 0.14932 0.000001000.00000 44 A28 -0.05717 0.00089 0.000001000.00000 45 A29 0.06282 -0.00642 0.000001000.00000 46 A30 -0.00417 0.00524 0.000001000.00000 47 D1 0.13288 -0.15164 0.000001000.00000 48 D2 0.13085 -0.14474 0.000001000.00000 49 D3 -0.04182 0.01470 0.000001000.00000 50 D4 -0.04385 0.02159 0.000001000.00000 51 D5 0.04566 -0.00253 0.000001000.00000 52 D6 0.04363 0.00436 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.13097 0.30096 0.000001000.00000 55 D9 0.19099 -0.14058 0.000001000.00000 56 D10 -0.19099 0.14058 0.000001000.00000 57 D11 -0.32196 0.44154 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.13097 -0.30096 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.32196 -0.44154 0.000001000.00000 62 D16 0.17900 -0.00616 0.000001000.00000 63 D17 0.03158 0.02664 0.000001000.00000 64 D18 0.00243 0.02901 0.000001000.00000 65 D19 0.18112 -0.01288 0.000001000.00000 66 D20 0.03370 0.01992 0.000001000.00000 67 D21 0.00456 0.02229 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.12272 0.02162 0.000001000.00000 70 D24 0.18579 -0.07322 0.000001000.00000 71 D25 -0.18579 0.07322 0.000001000.00000 72 D26 -0.06307 0.09484 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.12272 -0.02162 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.06307 -0.09484 0.000001000.00000 77 D31 -0.17900 0.00616 0.000001000.00000 78 D32 -0.18112 0.01288 0.000001000.00000 79 D33 -0.00243 -0.02901 0.000001000.00000 80 D34 -0.00456 -0.02229 0.000001000.00000 81 D35 -0.03158 -0.02664 0.000001000.00000 82 D36 -0.03370 -0.01992 0.000001000.00000 83 D37 -0.13288 0.15164 0.000001000.00000 84 D38 -0.04566 0.00253 0.000001000.00000 85 D39 0.04182 -0.01470 0.000001000.00000 86 D40 -0.13085 0.14474 0.000001000.00000 87 D41 -0.04363 -0.00436 0.000001000.00000 88 D42 0.04385 -0.02159 0.000001000.00000 RFO step: Lambda0=2.761836330D-05 Lambda=-9.24232675D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05381706 RMS(Int)= 0.00720009 Iteration 2 RMS(Cart)= 0.00374590 RMS(Int)= 0.00179301 Iteration 3 RMS(Cart)= 0.00003135 RMS(Int)= 0.00179289 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00179289 ClnCor: largest displacement from symmetrization is 1.76D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61518 -0.00015 0.00000 -0.00163 -0.00032 2.61485 R2 6.83242 -0.00003 0.00000 -0.09701 -0.09899 6.73343 R3 2.01504 -0.00006 0.00000 0.00013 0.00013 2.01518 R4 2.02656 0.00032 0.00000 0.00164 0.00164 2.02820 R5 2.57451 -0.00116 0.00000 -0.00652 -0.00736 2.56715 R6 2.03236 -0.00012 0.00000 -0.00016 -0.00016 2.03221 R7 12.99325 -0.00110 0.00000 -0.10634 -0.10550 12.88775 R8 2.02487 -0.00006 0.00000 -0.00070 -0.00070 2.02418 R9 2.02789 -0.00006 0.00000 0.00046 0.00046 2.02835 R10 2.57451 -0.00116 0.00000 -0.00652 -0.00736 2.56715 R11 2.02789 -0.00006 0.00000 0.00046 0.00046 2.02835 R12 2.02487 -0.00006 0.00000 -0.00070 -0.00070 2.02418 R13 2.61518 -0.00015 0.00000 -0.00163 -0.00032 2.61485 R14 2.03236 -0.00012 0.00000 -0.00016 -0.00016 2.03221 R15 2.02656 0.00032 0.00000 0.00164 0.00164 2.02820 R16 2.01504 -0.00006 0.00000 0.00013 0.00013 2.01518 A1 1.41248 0.00035 0.00000 0.00544 0.00743 1.41991 A2 2.11435 0.00001 0.00000 -0.01379 -0.01436 2.09999 A3 2.10770 -0.00006 0.00000 0.01385 0.01115 2.11885 A4 0.78049 -0.00007 0.00000 0.02008 0.02347 0.80395 A5 2.65039 0.00007 0.00000 -0.05141 -0.05380 2.59659 A6 2.06096 0.00002 0.00000 -0.00049 0.00253 2.06350 A7 2.21318 0.00024 0.00000 0.00960 0.00396 2.21714 A8 2.03432 -0.00032 0.00000 -0.00584 -0.00308 2.03123 A9 2.03532 0.00008 0.00000 -0.00337 -0.00059 2.03474 A10 0.13617 0.00019 0.00000 0.03676 0.03731 0.17349 A11 2.10873 0.00053 0.00000 0.00772 0.00503 2.11376 A12 2.13214 -0.00081 0.00000 -0.01122 -0.00814 2.12400 A13 2.05397 0.00049 0.00000 0.00914 0.01109 2.06506 A14 2.18120 -0.00082 0.00000 -0.01982 -0.02322 2.15799 A15 2.04189 0.00029 0.00000 0.00394 0.00344 2.04533 A16 0.13617 0.00019 0.00000 0.03676 0.03731 0.17349 A17 2.18120 -0.00082 0.00000 -0.01982 -0.02322 2.15799 A18 2.05397 0.00049 0.00000 0.00914 0.01109 2.06506 A19 2.13214 -0.00081 0.00000 -0.01122 -0.00814 2.12400 A20 2.10873 0.00053 0.00000 0.00772 0.00503 2.11376 A21 2.04189 0.00029 0.00000 0.00394 0.00344 2.04533 A22 2.21318 0.00024 0.00000 0.00960 0.00396 2.21714 A23 2.03532 0.00008 0.00000 -0.00337 -0.00059 2.03474 A24 2.03432 -0.00032 0.00000 -0.00584 -0.00308 2.03123 A25 1.41248 0.00035 0.00000 0.00544 0.00743 1.41991 A26 2.65039 0.00007 0.00000 -0.05141 -0.05380 2.59659 A27 0.78049 -0.00007 0.00000 0.02008 0.02347 0.80395 A28 2.10770 -0.00006 0.00000 0.01385 0.01115 2.11885 A29 2.11435 0.00001 0.00000 -0.01379 -0.01436 2.09999 A30 2.06096 0.00002 0.00000 -0.00049 0.00253 2.06350 D1 2.89279 -0.00035 0.00000 -0.08333 -0.08555 2.80723 D2 -0.27902 -0.00024 0.00000 -0.06718 -0.06928 -0.34830 D3 -3.03416 0.00022 0.00000 0.00506 0.00468 -3.02947 D4 0.07722 0.00033 0.00000 0.02121 0.02096 0.09818 D5 0.08708 -0.00086 0.00000 -0.02086 -0.02016 0.06693 D6 -3.08472 -0.00076 0.00000 -0.00471 -0.00388 -3.08861 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.64409 -0.00100 0.00000 0.05602 0.05445 0.69854 D9 -0.43810 -0.00075 0.00000 -0.10568 -0.10595 -0.54405 D10 0.43810 0.00075 0.00000 0.10568 0.10595 0.54405 D11 -2.05940 -0.00025 0.00000 0.16170 0.16039 -1.89900 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.64409 0.00100 0.00000 -0.05602 -0.05445 -0.69854 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 2.05940 0.00025 0.00000 -0.16170 -0.16039 1.89900 D16 -1.91328 0.00041 0.00000 0.15293 0.15238 -1.76090 D17 -3.10603 0.00002 0.00000 0.01056 0.01018 -3.09585 D18 0.06747 -0.00023 0.00000 -0.00632 -0.00646 0.06101 D19 1.25854 0.00031 0.00000 0.13681 0.13612 1.39466 D20 0.06579 -0.00008 0.00000 -0.00556 -0.00608 0.05971 D21 -3.04389 -0.00033 0.00000 -0.02244 -0.02272 -3.06661 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.89628 0.00062 0.00000 0.18489 0.18380 -1.71248 D24 1.12277 0.00019 0.00000 0.11803 0.11684 1.23961 D25 -1.12277 -0.00019 0.00000 -0.11803 -0.11684 -1.23961 D26 0.12255 0.00043 0.00000 0.06686 0.06695 0.18950 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.89628 -0.00062 0.00000 -0.18489 -0.18380 1.71248 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.12255 -0.00043 0.00000 -0.06686 -0.06695 -0.18950 D31 1.91328 -0.00041 0.00000 -0.15293 -0.15238 1.76090 D32 -1.25854 -0.00031 0.00000 -0.13681 -0.13612 -1.39466 D33 -0.06747 0.00023 0.00000 0.00632 0.00646 -0.06101 D34 3.04389 0.00033 0.00000 0.02244 0.02272 3.06661 D35 3.10603 -0.00002 0.00000 -0.01056 -0.01018 3.09585 D36 -0.06579 0.00008 0.00000 0.00556 0.00608 -0.05971 D37 -2.89279 0.00035 0.00000 0.08333 0.08555 -2.80723 D38 -0.08708 0.00086 0.00000 0.02086 0.02016 -0.06693 D39 3.03416 -0.00022 0.00000 -0.00506 -0.00468 3.02947 D40 0.27902 0.00024 0.00000 0.06718 0.06928 0.34830 D41 3.08472 0.00076 0.00000 0.00471 0.00388 3.08861 D42 -0.07722 -0.00033 0.00000 -0.02121 -0.02096 -0.09818 Item Value Threshold Converged? Maximum Force 0.001164 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.169869 0.001800 NO RMS Displacement 0.054533 0.001200 NO Predicted change in Energy=-5.196054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.132455 0.048807 2.260206 2 6 0 -7.513277 1.186086 2.747955 3 6 0 -8.109280 2.247137 3.351619 4 6 0 -5.093982 -2.389810 -0.638087 5 6 0 -5.689985 -1.328759 -0.034423 6 6 0 -5.070807 -0.191480 0.453326 7 1 0 -7.550216 -0.767050 1.896129 8 1 0 -6.443317 1.227690 2.648292 9 1 0 -6.759945 -1.370362 0.065240 10 1 0 -4.002768 -0.086529 0.439215 11 1 0 -5.653046 0.624377 0.817403 12 1 0 -9.200494 -0.056143 2.274317 13 1 0 -7.540043 3.101351 3.657637 14 1 0 -9.163122 2.261600 3.554855 15 1 0 -4.040139 -2.404272 -0.841323 16 1 0 -5.663219 -3.244024 -0.944105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383721 0.000000 3 C 2.454460 1.358476 0.000000 4 C 4.855849 5.486830 6.819901 0.000000 5 C 3.623351 4.170188 5.486830 1.358476 0.000000 6 C 3.563178 3.623351 4.855849 2.454460 1.383721 7 H 1.066385 2.131129 3.393571 3.884416 2.739162 8 H 2.096083 1.075397 2.075903 5.070236 3.781521 9 H 2.952236 3.781521 5.070236 2.075903 1.075397 10 H 4.515378 4.390160 5.549012 2.767025 2.148061 11 H 2.925822 2.739162 3.884416 3.393571 2.131129 12 H 1.073275 2.148061 2.767025 5.549012 4.390160 13 H 3.409075 2.120490 1.071149 7.388458 6.056393 14 H 2.763122 2.128334 1.073359 7.468218 6.151120 15 H 5.690705 6.151120 7.468218 1.073359 2.128334 16 H 5.216078 6.056393 7.388458 1.071149 2.120490 6 7 8 9 10 6 C 0.000000 7 H 2.925822 0.000000 8 H 2.952236 2.402074 0.000000 9 H 2.096083 2.083427 3.677266 0.000000 10 H 1.073275 3.894880 3.544498 3.064328 0.000000 11 H 1.066385 2.588238 2.083427 2.402074 1.836254 12 H 4.515378 1.836254 3.064328 3.544498 5.512247 13 H 5.216078 4.250593 2.394200 5.788790 5.747446 14 H 5.690705 3.811241 3.047650 5.580665 6.469171 15 H 2.763122 4.742867 5.580665 3.047650 2.648227 16 H 3.409075 4.214628 5.788790 2.394200 3.826283 11 12 13 14 15 11 H 0.000000 12 H 3.894880 0.000000 13 H 4.214628 3.826283 0.000000 14 H 4.742867 2.648227 1.830337 0.000000 15 H 3.811241 6.469171 7.924762 8.206199 0.000000 16 H 4.250593 5.747446 8.059919 7.924762 1.830337 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530824 0.120143 0.903440 2 6 0 -0.911646 1.257423 1.391189 3 6 0 -1.507649 2.318474 1.994853 4 6 0 1.507649 -2.318474 -1.994853 5 6 0 0.911646 -1.257423 -1.391189 6 6 0 1.530824 -0.120143 -0.903440 7 1 0 -0.948585 -0.695714 0.539363 8 1 0 0.158314 1.299026 1.291526 9 1 0 -0.158314 -1.299026 -1.291526 10 1 0 2.598863 -0.015193 -0.917551 11 1 0 0.948585 0.695714 -0.539363 12 1 0 -2.598863 0.015193 0.917551 13 1 0 -0.938412 3.172688 2.300871 14 1 0 -2.561491 2.332936 2.198089 15 1 0 2.561491 -2.332936 -2.198089 16 1 0 0.938412 -3.172688 -2.300871 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0437087 1.0037092 0.9193972 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 193.3097715420 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.463297451 A.U. after 11 cycles Convg = 0.9269D-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 -0.000548448 0.001793326 -0.002899033 2 6 0.004566567 0.000546868 0.001378461 3 6 -0.003318919 0.000358790 -0.000582123 4 6 0.003318919 -0.000358790 0.000582123 5 6 -0.004566567 -0.000546868 -0.001378461 6 6 0.000548448 -0.001793326 0.002899033 7 1 -0.000050355 -0.000701129 -0.000731018 8 1 0.000730265 -0.001227369 0.000252306 9 1 -0.000730265 0.001227369 -0.000252306 10 1 -0.000589364 0.000829224 -0.001727921 11 1 0.000050355 0.000701129 0.000731018 12 1 0.000589364 -0.000829224 0.001727921 13 1 -0.000231901 0.000235264 0.000092582 14 1 0.000043596 0.000109439 -0.000016002 15 1 -0.000043596 -0.000109439 0.000016002 16 1 0.000231901 -0.000235264 -0.000092582 ------------------------------------------------------------------- Cartesian Forces: Max 0.004566567 RMS 0.001496401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001993216 RMS 0.000558670 Search for a saddle point. Step number 58 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00022 0.00116 0.00317 0.00683 0.00841 Eigenvalues --- 0.01000 0.01170 0.01403 0.01609 0.01877 Eigenvalues --- 0.01980 0.02134 0.02300 0.02884 0.04091 Eigenvalues --- 0.06189 0.07360 0.08228 0.10519 0.13999 Eigenvalues --- 0.14367 0.14722 0.15685 0.15793 0.15864 Eigenvalues --- 0.15999 0.16088 0.19902 0.34386 0.34435 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34475 0.34595 0.34688 0.38108 0.45217 Eigenvalues --- 0.45780 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D15 D11 R2 D13 1 0.40087 0.30282 -0.30282 -0.29641 0.24793 D8 D24 D25 D16 D31 1 -0.24793 0.22507 -0.22507 0.16864 -0.16864 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05774 0.00323 0.00072 0.00022 2 R2 -0.55253 -0.29641 0.00071 0.00116 3 R3 0.00501 -0.00257 0.00000 0.00317 4 R4 0.00371 0.00016 0.00000 0.00683 5 R5 0.04137 -0.00321 0.00022 0.00841 6 R6 0.00197 0.00087 0.00000 0.01000 7 R7 0.20199 0.40087 0.00000 0.01170 8 R8 0.00085 -0.00029 0.00000 0.01403 9 R9 0.00106 0.00054 0.00081 0.01609 10 R10 0.04137 -0.00321 0.00000 0.01877 11 R11 0.00106 0.00054 0.00096 0.01980 12 R12 0.00085 -0.00029 0.00000 0.02134 13 R13 0.05774 0.00323 0.00025 0.02300 14 R14 0.00197 0.00087 -0.00066 0.02884 15 R15 0.00371 0.00016 -0.00080 0.04091 16 R16 0.00501 -0.00257 0.00000 0.06189 17 A1 0.08538 0.11896 -0.00107 0.07360 18 A2 0.03882 -0.00205 -0.00213 0.08228 19 A3 -0.08970 0.00829 0.00000 0.10519 20 A4 -0.09105 -0.16488 -0.00014 0.13999 21 A5 0.00134 -0.03306 0.00000 0.14367 22 A6 0.05406 -0.00547 -0.00016 0.14722 23 A7 0.00615 0.01509 0.00000 0.15685 24 A8 -0.00712 -0.00358 -0.00021 0.15793 25 A9 0.00090 -0.01150 0.00000 0.15864 26 A10 -0.06854 -0.06843 0.00000 0.15999 27 A11 -0.00510 0.00261 -0.00204 0.16088 28 A12 0.00313 -0.00444 0.00000 0.19902 29 A13 0.05647 0.05743 0.00015 0.34386 30 A14 -0.04832 -0.04998 0.00098 0.34435 31 A15 0.00202 0.00197 0.00000 0.34437 32 A16 -0.06854 -0.06843 0.00000 0.34437 33 A17 -0.04832 -0.04998 0.00011 0.34438 34 A18 0.05647 0.05743 0.00000 0.34441 35 A19 0.00313 -0.00444 0.00000 0.34441 36 A20 -0.00510 0.00261 -0.00071 0.34475 37 A21 0.00202 0.00197 0.00000 0.34595 38 A22 0.00615 0.01509 0.00067 0.34688 39 A23 0.00090 -0.01150 0.00334 0.38108 40 A24 -0.00712 -0.00358 0.00000 0.45217 41 A25 0.08538 0.11896 -0.00081 0.45780 42 A26 0.00134 -0.03306 0.00000 0.47172 43 A27 -0.09105 -0.16488 0.000001000.00000 44 A28 -0.08970 0.00829 0.000001000.00000 45 A29 0.03882 -0.00205 0.000001000.00000 46 A30 0.05406 -0.00547 0.000001000.00000 47 D1 0.08955 0.10457 0.000001000.00000 48 D2 0.08304 0.10482 0.000001000.00000 49 D3 -0.00673 -0.01550 0.000001000.00000 50 D4 -0.01324 -0.01525 0.000001000.00000 51 D5 0.07873 0.00459 0.000001000.00000 52 D6 0.07222 0.00484 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02643 -0.24793 0.000001000.00000 55 D9 0.08232 0.05490 0.000001000.00000 56 D10 -0.08232 -0.05490 0.000001000.00000 57 D11 -0.05589 -0.30282 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02643 0.24793 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05589 0.30282 0.000001000.00000 62 D16 0.25254 0.16864 0.000001000.00000 63 D17 0.01251 -0.03117 0.000001000.00000 64 D18 0.00846 -0.04181 0.000001000.00000 65 D19 0.25912 0.16833 0.000001000.00000 66 D20 0.01909 -0.03148 0.000001000.00000 67 D21 0.01503 -0.04212 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.19998 0.16454 0.000001000.00000 70 D24 0.26520 0.22507 0.000001000.00000 71 D25 -0.26520 -0.22507 0.000001000.00000 72 D26 -0.06522 -0.06053 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.19998 -0.16454 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.06522 0.06053 0.000001000.00000 77 D31 -0.25254 -0.16864 0.000001000.00000 78 D32 -0.25912 -0.16833 0.000001000.00000 79 D33 -0.00846 0.04181 0.000001000.00000 80 D34 -0.01503 0.04212 0.000001000.00000 81 D35 -0.01251 0.03117 0.000001000.00000 82 D36 -0.01909 0.03148 0.000001000.00000 83 D37 -0.08955 -0.10457 0.000001000.00000 84 D38 -0.07873 -0.00459 0.000001000.00000 85 D39 0.00673 0.01550 0.000001000.00000 86 D40 -0.08304 -0.10482 0.000001000.00000 87 D41 -0.07222 -0.00484 0.000001000.00000 88 D42 0.01324 0.01525 0.000001000.00000 RFO step: Lambda0=8.414681887D-04 Lambda=-5.49408103D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.06726155 RMS(Int)= 0.00413678 Iteration 2 RMS(Cart)= 0.00333139 RMS(Int)= 0.00126986 Iteration 3 RMS(Cart)= 0.00000964 RMS(Int)= 0.00126985 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00126985 ClnCor: largest displacement from symmetrization is 3.40D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61485 0.00003 0.00000 -0.00108 -0.00068 2.61417 R2 6.73343 -0.00083 0.00000 0.11956 0.12227 6.85571 R3 2.01518 0.00076 0.00000 0.00270 0.00270 2.01787 R4 2.02820 -0.00048 0.00000 -0.00088 -0.00088 2.02731 R5 2.56715 0.00199 0.00000 0.00393 0.00660 2.57375 R6 2.03221 0.00066 0.00000 0.00076 0.00076 2.03296 R7 12.88775 -0.00013 0.00000 -0.21573 -0.21845 12.66930 R8 2.02418 0.00009 0.00000 0.00011 0.00011 2.02429 R9 2.02835 -0.00004 0.00000 -0.00013 -0.00013 2.02822 R10 2.56715 0.00199 0.00000 0.00393 0.00660 2.57375 R11 2.02835 -0.00004 0.00000 -0.00013 -0.00013 2.02822 R12 2.02418 0.00009 0.00000 0.00011 0.00011 2.02429 R13 2.61485 0.00003 0.00000 -0.00108 -0.00068 2.61417 R14 2.03221 0.00066 0.00000 0.00076 0.00076 2.03296 R15 2.02820 -0.00048 0.00000 -0.00088 -0.00088 2.02731 R16 2.01518 0.00076 0.00000 0.00270 0.00270 2.01787 A1 1.41991 -0.00077 0.00000 -0.05568 -0.05502 1.36489 A2 2.09999 -0.00007 0.00000 0.00057 0.00021 2.10019 A3 2.11885 -0.00002 0.00000 -0.00605 -0.00799 2.11086 A4 0.80395 0.00058 0.00000 0.08676 0.08665 0.89060 A5 2.59659 0.00119 0.00000 0.00862 0.00498 2.60157 A6 2.06350 0.00005 0.00000 0.00488 0.00696 2.07045 A7 2.21714 -0.00058 0.00000 -0.01131 -0.00829 2.20885 A8 2.03123 -0.00071 0.00000 -0.00016 -0.00167 2.02956 A9 2.03474 0.00129 0.00000 0.01154 0.01002 2.04476 A10 0.17349 -0.00003 0.00000 0.04484 0.04504 0.21853 A11 2.11376 0.00023 0.00000 0.00115 0.00251 2.11627 A12 2.12400 -0.00002 0.00000 0.00031 -0.00072 2.12328 A13 2.06506 0.00029 0.00000 -0.02251 -0.02389 2.04118 A14 2.15799 -0.00009 0.00000 0.01574 0.01637 2.17436 A15 2.04533 -0.00021 0.00000 -0.00143 -0.00175 2.04358 A16 0.17349 -0.00003 0.00000 0.04484 0.04504 0.21853 A17 2.15799 -0.00009 0.00000 0.01574 0.01637 2.17436 A18 2.06506 0.00029 0.00000 -0.02251 -0.02389 2.04118 A19 2.12400 -0.00002 0.00000 0.00031 -0.00072 2.12328 A20 2.11376 0.00023 0.00000 0.00115 0.00251 2.11627 A21 2.04533 -0.00021 0.00000 -0.00143 -0.00175 2.04358 A22 2.21714 -0.00058 0.00000 -0.01131 -0.00829 2.20885 A23 2.03474 0.00129 0.00000 0.01154 0.01002 2.04476 A24 2.03123 -0.00071 0.00000 -0.00016 -0.00167 2.02956 A25 1.41991 -0.00077 0.00000 -0.05568 -0.05502 1.36489 A26 2.59659 0.00119 0.00000 0.00862 0.00498 2.60157 A27 0.80395 0.00058 0.00000 0.08676 0.08665 0.89060 A28 2.11885 -0.00002 0.00000 -0.00605 -0.00799 2.11086 A29 2.09999 -0.00007 0.00000 0.00057 0.00021 2.10019 A30 2.06350 0.00005 0.00000 0.00488 0.00696 2.07045 D1 2.80723 -0.00005 0.00000 -0.07806 -0.07685 2.73038 D2 -0.34830 0.00006 0.00000 -0.07125 -0.07031 -0.41861 D3 -3.02947 -0.00010 0.00000 -0.00250 -0.00094 -3.03041 D4 0.09818 0.00001 0.00000 0.00430 0.00561 0.10379 D5 0.06693 -0.00098 0.00000 -0.01821 -0.01889 0.04803 D6 -3.08861 -0.00086 0.00000 -0.01141 -0.01235 -3.10096 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.69854 -0.00016 0.00000 0.13349 0.13369 0.83223 D9 -0.54405 0.00038 0.00000 -0.04470 -0.04303 -0.58708 D10 0.54405 -0.00038 0.00000 0.04470 0.04303 0.58708 D11 -1.89900 -0.00054 0.00000 0.17819 0.17673 -1.72228 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.69854 0.00016 0.00000 -0.13349 -0.13369 -0.83223 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.89900 0.00054 0.00000 -0.17819 -0.17673 1.72228 D16 -1.76090 0.00059 0.00000 -0.02673 -0.02645 -1.78736 D17 -3.09585 0.00024 0.00000 0.02878 0.02916 -3.06669 D18 0.06101 0.00021 0.00000 0.02656 0.02652 0.08754 D19 1.39466 0.00049 0.00000 -0.03347 -0.03296 1.36169 D20 0.05971 0.00014 0.00000 0.02205 0.02265 0.08235 D21 -3.06661 0.00011 0.00000 0.01982 0.02001 -3.04660 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.71248 0.00035 0.00000 -0.02374 -0.02309 -1.73557 D24 1.23961 0.00030 0.00000 -0.07610 -0.07511 1.16450 D25 -1.23961 -0.00030 0.00000 0.07610 0.07511 -1.16450 D26 0.18950 0.00005 0.00000 0.05236 0.05202 0.24152 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.71248 -0.00035 0.00000 0.02374 0.02309 1.73557 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.18950 -0.00005 0.00000 -0.05236 -0.05202 -0.24152 D31 1.76090 -0.00059 0.00000 0.02673 0.02645 1.78736 D32 -1.39466 -0.00049 0.00000 0.03347 0.03296 -1.36169 D33 -0.06101 -0.00021 0.00000 -0.02656 -0.02652 -0.08754 D34 3.06661 -0.00011 0.00000 -0.01982 -0.02001 3.04660 D35 3.09585 -0.00024 0.00000 -0.02878 -0.02916 3.06669 D36 -0.05971 -0.00014 0.00000 -0.02205 -0.02265 -0.08235 D37 -2.80723 0.00005 0.00000 0.07806 0.07685 -2.73038 D38 -0.06693 0.00098 0.00000 0.01821 0.01889 -0.04803 D39 3.02947 0.00010 0.00000 0.00250 0.00094 3.03041 D40 0.34830 -0.00006 0.00000 0.07125 0.07031 0.41861 D41 3.08861 0.00086 0.00000 0.01141 0.01235 3.10096 D42 -0.09818 -0.00001 0.00000 -0.00430 -0.00561 -0.10379 Item Value Threshold Converged? Maximum Force 0.001993 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.225238 0.001800 NO RMS Displacement 0.069043 0.001200 NO Predicted change in Energy= 1.838662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.159035 -0.009567 2.284700 2 6 0 -7.504990 1.115176 2.754666 3 6 0 -8.082627 2.218279 3.306442 4 6 0 -5.120635 -2.360951 -0.592910 5 6 0 -5.698272 -1.257848 -0.041134 6 6 0 -5.044227 -0.133105 0.428832 7 1 0 -7.602350 -0.862084 1.962921 8 1 0 -6.431844 1.108499 2.679487 9 1 0 -6.771418 -1.251171 0.034045 10 1 0 -3.972968 -0.075670 0.424246 11 1 0 -5.600912 0.719411 0.750611 12 1 0 -9.230294 -0.067003 2.289286 13 1 0 -7.498276 3.072920 3.581402 14 1 0 -9.138033 2.266496 3.495493 15 1 0 -4.065229 -2.409169 -0.781961 16 1 0 -5.704986 -3.215593 -0.867870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383361 0.000000 3 C 2.452161 1.361968 0.000000 4 C 4.800158 5.382831 6.704304 0.000000 5 C 3.608748 4.088028 5.382831 1.361968 0.000000 6 C 3.627883 3.608748 4.800158 2.452161 1.383361 7 H 1.067813 2.132110 3.394753 3.864943 2.792558 8 H 2.095022 1.075797 2.085610 4.946204 3.679606 9 H 2.921046 3.679606 4.946204 2.085610 1.075797 10 H 4.581355 4.395924 5.518927 2.752137 2.142615 11 H 3.070640 2.792558 3.864943 3.394753 2.132110 12 H 1.072808 2.142615 2.752137 5.518927 4.395924 13 H 3.408778 2.125159 1.071206 7.252932 5.926073 14 H 2.757702 2.131007 1.073287 7.366668 6.063059 15 H 5.649933 6.063059 7.366668 1.073287 2.131007 16 H 5.122466 5.926073 7.252932 1.071206 2.125159 6 7 8 9 10 6 C 0.000000 7 H 3.070640 0.000000 8 H 2.921046 2.401406 0.000000 9 H 2.095022 2.135977 3.561140 0.000000 10 H 1.072808 4.019749 3.540401 3.060292 0.000000 11 H 1.067813 2.824283 2.135977 2.401406 1.840888 12 H 4.581355 1.840888 3.060292 3.540401 5.578345 13 H 5.122466 4.256122 2.410328 5.640021 5.684105 14 H 5.649933 3.807245 3.054551 5.473250 6.449511 15 H 2.757702 4.736989 5.473250 3.054551 2.628434 16 H 3.408778 4.141542 5.640021 2.410328 3.811636 11 12 13 14 15 11 H 0.000000 12 H 4.019749 0.000000 13 H 4.141542 3.811636 0.000000 14 H 4.736989 2.628434 1.829344 0.000000 15 H 3.807245 6.449511 7.802439 8.117375 0.000000 16 H 4.256122 5.684105 7.909318 7.802439 1.829344 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557404 0.061769 0.927934 2 6 0 -0.903359 1.186512 1.397900 3 6 0 -1.480996 2.289615 1.949676 4 6 0 1.480996 -2.289615 -1.949676 5 6 0 0.903359 -1.186512 -1.397900 6 6 0 1.557404 -0.061769 -0.927934 7 1 0 -1.000719 -0.790748 0.606155 8 1 0 0.169787 1.179835 1.322721 9 1 0 -0.169787 -1.179835 -1.322721 10 1 0 2.628663 -0.004333 -0.932520 11 1 0 1.000719 0.790748 -0.606155 12 1 0 -2.628663 0.004333 0.932520 13 1 0 -0.896645 3.144257 2.224636 14 1 0 -2.536402 2.337832 2.138727 15 1 0 2.536402 -2.337832 -2.138727 16 1 0 0.896645 -3.144257 -2.224636 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2546667 1.0355145 0.9414036 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 193.5921296402 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) 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) = -231.463228478 A.U. after 11 cycles Convg = 0.3988D-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 -0.000093601 0.001752138 -0.000112150 2 6 0.002264457 0.001042375 0.000868725 3 6 -0.001125363 -0.000952240 -0.001491599 4 6 0.001125363 0.000952240 0.001491599 5 6 -0.002264457 -0.001042375 -0.000868725 6 6 0.000093601 -0.001752138 0.000112150 7 1 -0.000864553 -0.000459563 -0.000643405 8 1 0.000650160 -0.000417771 -0.000311057 9 1 -0.000650160 0.000417771 0.000311057 10 1 -0.000156608 0.001341381 -0.000357274 11 1 0.000864553 0.000459563 0.000643405 12 1 0.000156608 -0.001341381 0.000357274 13 1 0.000105351 -0.000143967 0.000564269 14 1 -0.000023674 -0.000018830 -0.000317513 15 1 0.000023674 0.000018830 0.000317513 16 1 -0.000105351 0.000143967 -0.000564269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002264457 RMS 0.000888079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001446467 RMS 0.000355722 Search for a saddle point. Step number 59 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00188 0.00194 0.00327 0.00721 0.00850 Eigenvalues --- 0.01041 0.01286 0.01693 0.01714 0.01983 Eigenvalues --- 0.02046 0.02134 0.02353 0.03034 0.04177 Eigenvalues --- 0.06440 0.06544 0.08772 0.09223 0.13865 Eigenvalues --- 0.14149 0.14643 0.15505 0.15693 0.15795 Eigenvalues --- 0.16000 0.16089 0.19491 0.34386 0.34433 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34475 0.34595 0.34689 0.38549 0.45217 Eigenvalues --- 0.45734 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D11 D15 D13 1 0.46876 -0.32114 -0.27228 0.27228 0.23897 D8 D24 D25 D16 D31 1 -0.23897 0.20614 -0.20614 0.18014 -0.18014 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05832 0.00327 -0.00001 -0.00188 2 R2 -0.56045 -0.32114 0.00033 0.00194 3 R3 0.00457 -0.00067 0.00000 0.00327 4 R4 0.00355 -0.00093 0.00000 0.00721 5 R5 0.03161 -0.00208 0.00023 0.00850 6 R6 0.00178 0.00121 0.00000 0.01041 7 R7 0.23595 0.46876 0.00000 0.01286 8 R8 0.00069 -0.00059 0.00000 0.01693 9 R9 0.00092 0.00095 0.00004 0.01714 10 R10 0.03161 -0.00208 0.00000 0.01983 11 R11 0.00092 0.00095 -0.00027 0.02046 12 R12 0.00069 -0.00059 0.00000 0.02134 13 R13 0.05832 0.00327 -0.00079 0.02353 14 R14 0.00178 0.00121 -0.00095 0.03034 15 R15 0.00355 -0.00093 -0.00042 0.04177 16 R16 0.00457 -0.00067 0.00000 0.06440 17 A1 0.08584 0.12840 -0.00004 0.06544 18 A2 0.04121 -0.00214 -0.00225 0.08772 19 A3 -0.09410 -0.00405 0.00000 0.09223 20 A4 -0.09811 -0.16668 -0.00071 0.13865 21 A5 0.01437 -0.01371 0.00000 0.14149 22 A6 0.05695 0.00670 -0.00041 0.14643 23 A7 -0.01752 0.00603 0.00000 0.15505 24 A8 0.00510 -0.00142 0.00006 0.15693 25 A9 0.01239 -0.00458 0.00000 0.15795 26 A10 -0.08009 -0.06660 0.00000 0.16000 27 A11 -0.01412 0.00114 -0.00103 0.16089 28 A12 0.01068 -0.00174 0.00000 0.19491 29 A13 0.06367 0.06487 -0.00005 0.34386 30 A14 -0.05363 -0.05498 -0.00003 0.34433 31 A15 0.00352 0.00070 0.00000 0.34437 32 A16 -0.08009 -0.06660 0.00000 0.34437 33 A17 -0.05363 -0.05498 -0.00015 0.34438 34 A18 0.06367 0.06487 0.00000 0.34441 35 A19 0.01068 -0.00174 0.00000 0.34441 36 A20 -0.01412 0.00114 -0.00042 0.34475 37 A21 0.00352 0.00070 0.00000 0.34595 38 A22 -0.01752 0.00603 0.00085 0.34689 39 A23 0.01239 -0.00458 0.00117 0.38549 40 A24 0.00510 -0.00142 0.00000 0.45217 41 A25 0.08584 0.12840 0.00025 0.45734 42 A26 0.01437 -0.01371 0.00000 0.47172 43 A27 -0.09811 -0.16668 0.000001000.00000 44 A28 -0.09410 -0.00405 0.000001000.00000 45 A29 0.04121 -0.00214 0.000001000.00000 46 A30 0.05695 0.00670 0.000001000.00000 47 D1 0.09806 0.08862 0.000001000.00000 48 D2 0.09236 0.09442 0.000001000.00000 49 D3 -0.01021 -0.01856 0.000001000.00000 50 D4 -0.01591 -0.01276 0.000001000.00000 51 D5 0.06812 -0.00887 0.000001000.00000 52 D6 0.06242 -0.00307 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02178 -0.23897 0.000001000.00000 55 D9 0.08836 0.03331 0.000001000.00000 56 D10 -0.08836 -0.03331 0.000001000.00000 57 D11 -0.06658 -0.27228 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02178 0.23897 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.06658 0.27228 0.000001000.00000 62 D16 0.24242 0.18014 0.000001000.00000 63 D17 0.01268 -0.00785 0.000001000.00000 64 D18 0.00475 -0.01797 0.000001000.00000 65 D19 0.24819 0.17428 0.000001000.00000 66 D20 0.01846 -0.01371 0.000001000.00000 67 D21 0.01052 -0.02382 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.18664 0.15243 0.000001000.00000 70 D24 0.25536 0.20614 0.000001000.00000 71 D25 -0.25536 -0.20614 0.000001000.00000 72 D26 -0.06872 -0.05371 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.18664 -0.15243 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.06872 0.05371 0.000001000.00000 77 D31 -0.24242 -0.18014 0.000001000.00000 78 D32 -0.24819 -0.17428 0.000001000.00000 79 D33 -0.00475 0.01797 0.000001000.00000 80 D34 -0.01052 0.02382 0.000001000.00000 81 D35 -0.01268 0.00785 0.000001000.00000 82 D36 -0.01846 0.01371 0.000001000.00000 83 D37 -0.09806 -0.08862 0.000001000.00000 84 D38 -0.06812 0.00887 0.000001000.00000 85 D39 0.01021 0.01856 0.000001000.00000 86 D40 -0.09236 -0.09442 0.000001000.00000 87 D41 -0.06242 0.00307 0.000001000.00000 88 D42 0.01591 0.01276 0.000001000.00000 RFO step: Lambda0=9.885728170D-08 Lambda=-1.97881537D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01920925 RMS(Int)= 0.00057705 Iteration 2 RMS(Cart)= 0.00037778 RMS(Int)= 0.00017531 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017531 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61417 0.00030 0.00000 0.00027 0.00046 2.61463 R2 6.85571 0.00009 0.00000 -0.01666 -0.01682 6.83889 R3 2.01787 0.00011 0.00000 0.00084 0.00084 2.01871 R4 2.02731 -0.00008 0.00000 -0.00041 -0.00041 2.02690 R5 2.57375 0.00044 0.00000 -0.00028 -0.00029 2.57345 R6 2.03296 0.00067 0.00000 0.00112 0.00112 2.03408 R7 12.66930 -0.00145 0.00000 -0.05970 -0.05969 12.60961 R8 2.02429 0.00009 0.00000 0.00027 0.00027 2.02455 R9 2.02822 -0.00003 0.00000 -0.00011 -0.00011 2.02810 R10 2.57375 0.00044 0.00000 -0.00028 -0.00029 2.57345 R11 2.02822 -0.00003 0.00000 -0.00011 -0.00011 2.02810 R12 2.02429 0.00009 0.00000 0.00027 0.00027 2.02455 R13 2.61417 0.00030 0.00000 0.00027 0.00046 2.61463 R14 2.03296 0.00067 0.00000 0.00112 0.00112 2.03408 R15 2.02731 -0.00008 0.00000 -0.00041 -0.00041 2.02690 R16 2.01787 0.00011 0.00000 0.00084 0.00084 2.01871 A1 1.36489 -0.00060 0.00000 -0.00447 -0.00424 1.36065 A2 2.10019 0.00019 0.00000 0.00050 0.00062 2.10081 A3 2.11086 0.00040 0.00000 0.00617 0.00592 2.11678 A4 0.89060 0.00059 0.00000 0.01084 0.01086 0.90146 A5 2.60157 0.00040 0.00000 -0.01245 -0.01263 2.58895 A6 2.07045 -0.00059 0.00000 -0.00643 -0.00630 2.06415 A7 2.20885 -0.00047 0.00000 -0.00527 -0.00585 2.20300 A8 2.02956 -0.00026 0.00000 -0.00114 -0.00085 2.02871 A9 2.04476 0.00073 0.00000 0.00644 0.00673 2.05148 A10 0.21853 -0.00005 0.00000 0.01423 0.01434 0.23287 A11 2.11627 0.00007 0.00000 0.00139 0.00106 2.11733 A12 2.12328 -0.00011 0.00000 -0.00169 -0.00132 2.12196 A13 2.04118 0.00018 0.00000 0.00506 0.00531 2.04648 A14 2.17436 -0.00019 0.00000 -0.00943 -0.00981 2.16455 A15 2.04358 0.00004 0.00000 0.00030 0.00026 2.04383 A16 0.21853 -0.00005 0.00000 0.01423 0.01434 0.23287 A17 2.17436 -0.00019 0.00000 -0.00943 -0.00981 2.16455 A18 2.04118 0.00018 0.00000 0.00506 0.00531 2.04648 A19 2.12328 -0.00011 0.00000 -0.00169 -0.00132 2.12196 A20 2.11627 0.00007 0.00000 0.00139 0.00106 2.11733 A21 2.04358 0.00004 0.00000 0.00030 0.00026 2.04383 A22 2.20885 -0.00047 0.00000 -0.00527 -0.00585 2.20300 A23 2.04476 0.00073 0.00000 0.00644 0.00673 2.05148 A24 2.02956 -0.00026 0.00000 -0.00114 -0.00085 2.02871 A25 1.36489 -0.00060 0.00000 -0.00447 -0.00424 1.36065 A26 2.60157 0.00040 0.00000 -0.01245 -0.01263 2.58895 A27 0.89060 0.00059 0.00000 0.01084 0.01086 0.90146 A28 2.11086 0.00040 0.00000 0.00617 0.00592 2.11678 A29 2.10019 0.00019 0.00000 0.00050 0.00062 2.10081 A30 2.07045 -0.00059 0.00000 -0.00643 -0.00630 2.06415 D1 2.73038 0.00008 0.00000 -0.03146 -0.03163 2.69875 D2 -0.41861 0.00012 0.00000 -0.02564 -0.02582 -0.44443 D3 -3.03041 -0.00002 0.00000 -0.01905 -0.01906 -3.04947 D4 0.10379 0.00001 0.00000 -0.01323 -0.01325 0.09054 D5 0.04803 -0.00021 0.00000 -0.01467 -0.01466 0.03337 D6 -3.10096 -0.00018 0.00000 -0.00885 -0.00885 -3.10981 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.83223 -0.00018 0.00000 0.01041 0.01028 0.84252 D9 -0.58708 0.00051 0.00000 -0.00831 -0.00838 -0.59546 D10 0.58708 -0.00051 0.00000 0.00831 0.00838 0.59546 D11 -1.72228 -0.00069 0.00000 0.01871 0.01866 -1.70362 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.83223 0.00018 0.00000 -0.01041 -0.01028 -0.84252 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.72228 0.00069 0.00000 -0.01871 -0.01866 1.70362 D16 -1.78736 0.00026 0.00000 0.04279 0.04271 -1.74464 D17 -3.06669 -0.00021 0.00000 -0.00407 -0.00412 -3.07081 D18 0.08754 -0.00012 0.00000 -0.00456 -0.00460 0.08293 D19 1.36169 0.00022 0.00000 0.03695 0.03686 1.39856 D20 0.08235 -0.00024 0.00000 -0.00991 -0.00996 0.07239 D21 -3.04660 -0.00015 0.00000 -0.01040 -0.01045 -3.05705 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.73557 0.00031 0.00000 0.05655 0.05638 -1.67920 D24 1.16450 0.00044 0.00000 0.03670 0.03653 1.20103 D25 -1.16450 -0.00044 0.00000 -0.03670 -0.03653 -1.20103 D26 0.24152 -0.00013 0.00000 0.01985 0.01984 0.26136 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.73557 -0.00031 0.00000 -0.05655 -0.05638 1.67920 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.24152 0.00013 0.00000 -0.01985 -0.01984 -0.26136 D31 1.78736 -0.00026 0.00000 -0.04279 -0.04271 1.74464 D32 -1.36169 -0.00022 0.00000 -0.03695 -0.03686 -1.39856 D33 -0.08754 0.00012 0.00000 0.00456 0.00460 -0.08293 D34 3.04660 0.00015 0.00000 0.01040 0.01045 3.05705 D35 3.06669 0.00021 0.00000 0.00407 0.00412 3.07081 D36 -0.08235 0.00024 0.00000 0.00991 0.00996 -0.07239 D37 -2.73038 -0.00008 0.00000 0.03146 0.03163 -2.69875 D38 -0.04803 0.00021 0.00000 0.01467 0.01466 -0.03337 D39 3.03041 0.00002 0.00000 0.01905 0.01906 3.04947 D40 0.41861 -0.00012 0.00000 0.02564 0.02582 0.44443 D41 3.10096 0.00018 0.00000 0.00885 0.00885 3.10981 D42 -0.10379 -0.00001 0.00000 0.01323 0.01325 -0.09054 Item Value Threshold Converged? Maximum Force 0.001446 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.073828 0.001800 NO RMS Displacement 0.019233 0.001200 NO Predicted change in Energy=-1.012992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.149864 -0.021259 2.292034 2 6 0 -7.491730 1.100969 2.763015 3 6 0 -8.073929 2.212029 3.293227 4 6 0 -5.129333 -2.354701 -0.579695 5 6 0 -5.711532 -1.243641 -0.049483 6 6 0 -5.053398 -0.121414 0.421498 7 1 0 -7.596609 -0.876966 1.971335 8 1 0 -6.417261 1.083476 2.701162 9 1 0 -6.786001 -1.226148 0.012370 10 1 0 -3.982328 -0.064446 0.425228 11 1 0 -5.606653 0.734293 0.742197 12 1 0 -9.220934 -0.078227 2.288304 13 1 0 -7.490803 3.065162 3.575918 14 1 0 -9.133199 2.267957 3.456424 15 1 0 -4.070062 -2.410630 -0.742892 16 1 0 -5.712459 -3.207834 -0.862386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383604 0.000000 3 C 2.448618 1.361813 0.000000 4 C 4.776545 5.356891 6.672720 0.000000 5 C 3.594772 4.071418 5.356891 1.361813 0.000000 6 C 3.618983 3.594772 4.776545 2.448618 1.383604 7 H 1.068257 2.133069 3.393688 3.844334 2.787772 8 H 2.095171 1.076390 2.090149 4.923803 3.671454 9 H 2.916976 3.671454 4.923803 2.090149 1.076390 10 H 4.566748 4.374854 5.490807 2.751501 2.146159 11 H 3.072585 2.787772 3.844334 3.393688 2.133069 12 H 1.072590 2.146159 2.751501 5.490807 4.374854 13 H 3.407156 2.125762 1.071348 7.226380 5.905516 14 H 2.750139 2.130047 1.073227 7.327358 6.027481 15 H 5.618243 6.027481 7.327358 1.073227 2.130047 16 H 5.103486 5.905516 7.226380 1.071348 2.125762 6 7 8 9 10 6 C 0.000000 7 H 3.072585 0.000000 8 H 2.916976 2.401424 0.000000 9 H 2.095171 2.148618 3.563697 0.000000 10 H 1.072590 4.014183 3.525124 3.062775 0.000000 11 H 1.068257 2.840222 2.148618 2.401424 1.837631 12 H 4.566748 1.837631 3.062775 3.525124 5.560058 13 H 5.103486 4.257493 2.417596 5.622363 5.659567 14 H 5.618243 3.802255 3.057735 5.438715 6.415586 15 H 2.750139 4.706983 5.438715 3.057735 2.622362 16 H 3.407156 4.124675 5.622363 2.417596 3.812111 11 12 13 14 15 11 H 0.000000 12 H 4.014183 0.000000 13 H 4.124675 3.812111 0.000000 14 H 4.706983 2.622362 1.829557 0.000000 15 H 3.802255 6.415586 7.767746 8.072100 0.000000 16 H 4.257493 5.659567 7.887429 7.767746 1.829557 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548233 0.050077 0.935268 2 6 0 -0.890099 1.172305 1.406249 3 6 0 -1.472298 2.283365 1.936461 4 6 0 1.472298 -2.283365 -1.936461 5 6 0 0.890099 -1.172305 -1.406249 6 6 0 1.548233 -0.050077 -0.935268 7 1 0 -0.994978 -0.805629 0.614569 8 1 0 0.184370 1.154812 1.344396 9 1 0 -0.184370 -1.154812 -1.344396 10 1 0 2.619303 0.006890 -0.931538 11 1 0 0.994978 0.805629 -0.614569 12 1 0 -2.619303 -0.006890 0.931538 13 1 0 -0.889172 3.136498 2.219152 14 1 0 -2.531568 2.339294 2.099658 15 1 0 2.531568 -2.339294 -2.099658 16 1 0 0.889172 -3.136498 -2.219152 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1690034 1.0450476 0.9497390 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 193.8389993209 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.463365312 A.U. after 11 cycles Convg = 0.2754D-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 0.000360716 0.000653868 -0.000773837 2 6 0.001398533 0.000322947 0.000137583 3 6 -0.000387215 -0.000428396 -0.000986723 4 6 0.000387215 0.000428396 0.000986723 5 6 -0.001398533 -0.000322947 -0.000137583 6 6 -0.000360716 -0.000653868 0.000773837 7 1 -0.000675534 -0.000217092 -0.000295960 8 1 -0.000009028 -0.000001633 -0.000038308 9 1 0.000009028 0.000001633 0.000038308 10 1 0.000045359 0.000558523 -0.000563672 11 1 0.000675534 0.000217092 0.000295960 12 1 -0.000045359 -0.000558523 0.000563672 13 1 0.000009819 -0.000136901 0.000358422 14 1 0.000003191 -0.000084728 -0.000036541 15 1 -0.000003191 0.000084728 0.000036541 16 1 -0.000009819 0.000136901 -0.000358422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001398533 RMS 0.000496776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000956244 RMS 0.000233231 Search for a saddle point. Step number 60 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00199 0.00287 0.00329 0.00732 0.00872 Eigenvalues --- 0.01064 0.01338 0.01725 0.01762 0.02016 Eigenvalues --- 0.02046 0.02134 0.02353 0.02956 0.04185 Eigenvalues --- 0.06303 0.06456 0.08577 0.09081 0.13808 Eigenvalues --- 0.14078 0.14606 0.15417 0.15645 0.15760 Eigenvalues --- 0.16000 0.16086 0.19339 0.34386 0.34433 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34475 0.34595 0.34690 0.38600 0.45217 Eigenvalues --- 0.45706 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D15 D11 D13 1 0.51025 -0.30689 0.26069 -0.26069 0.23463 D8 D24 D25 A4 A27 1 -0.23463 0.20044 -0.20044 -0.17359 -0.17359 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05826 0.00310 -0.00014 -0.00199 2 R2 -0.56332 -0.30689 -0.00035 0.00287 3 R3 0.00459 -0.00009 0.00000 0.00329 4 R4 0.00364 -0.00114 0.00000 0.00732 5 R5 0.02901 -0.00174 0.00003 0.00872 6 R6 0.00176 0.00192 0.00000 0.01064 7 R7 0.23562 0.51025 0.00000 0.01338 8 R8 0.00073 -0.00052 0.00014 0.01725 9 R9 0.00098 0.00110 0.00000 0.01762 10 R10 0.02901 -0.00174 0.00000 0.02016 11 R11 0.00098 0.00110 -0.00024 0.02046 12 R12 0.00073 -0.00052 0.00000 0.02134 13 R13 0.05826 0.00310 -0.00046 0.02353 14 R14 0.00176 0.00192 -0.00042 0.02956 15 R15 0.00364 -0.00114 -0.00019 0.04185 16 R16 0.00459 -0.00009 0.00000 0.06303 17 A1 0.08509 0.13295 0.00068 0.06456 18 A2 0.04039 -0.00662 -0.00173 0.08577 19 A3 -0.09352 -0.00306 0.00000 0.09081 20 A4 -0.09954 -0.17359 -0.00036 0.13808 21 A5 0.01590 -0.01905 0.00000 0.14078 22 A6 0.05682 0.01033 -0.00018 0.14606 23 A7 -0.02009 0.00962 0.00000 0.15417 24 A8 0.00661 -0.00360 -0.00007 0.15645 25 A9 0.01347 -0.00602 0.00000 0.15760 26 A10 -0.07989 -0.06637 0.00000 0.16000 27 A11 -0.01469 0.00051 -0.00005 0.16086 28 A12 0.01059 -0.00163 0.00000 0.19339 29 A13 0.06382 0.06351 -0.00003 0.34386 30 A14 -0.05282 -0.05182 -0.00015 0.34433 31 A15 0.00419 0.00118 0.00000 0.34437 32 A16 -0.07989 -0.06637 0.00000 0.34437 33 A17 -0.05282 -0.05182 0.00003 0.34438 34 A18 0.06382 0.06351 0.00000 0.34441 35 A19 0.01059 -0.00163 0.00000 0.34441 36 A20 -0.01469 0.00051 0.00005 0.34475 37 A21 0.00419 0.00118 0.00000 0.34595 38 A22 -0.02009 0.00962 -0.00003 0.34690 39 A23 0.01347 -0.00602 0.00068 0.38600 40 A24 0.00661 -0.00360 0.00000 0.45217 41 A25 0.08509 0.13295 0.00014 0.45706 42 A26 0.01590 -0.01905 0.00000 0.47172 43 A27 -0.09954 -0.17359 0.000001000.00000 44 A28 -0.09352 -0.00306 0.000001000.00000 45 A29 0.04039 -0.00662 0.000001000.00000 46 A30 0.05682 0.01033 0.000001000.00000 47 D1 0.10038 0.09147 0.000001000.00000 48 D2 0.09410 0.09458 0.000001000.00000 49 D3 -0.00949 -0.01501 0.000001000.00000 50 D4 -0.01577 -0.01190 0.000001000.00000 51 D5 0.06764 -0.00149 0.000001000.00000 52 D6 0.06136 0.00162 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02145 -0.23463 0.000001000.00000 55 D9 0.08829 0.02606 0.000001000.00000 56 D10 -0.08829 -0.02606 0.000001000.00000 57 D11 -0.06684 -0.26069 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02145 0.23463 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.06684 0.26069 0.000001000.00000 62 D16 0.24083 0.17065 0.000001000.00000 63 D17 0.01238 -0.01075 0.000001000.00000 64 D18 0.00382 -0.01708 0.000001000.00000 65 D19 0.24718 0.16750 0.000001000.00000 66 D20 0.01874 -0.01390 0.000001000.00000 67 D21 0.01018 -0.02023 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.18443 0.14076 0.000001000.00000 70 D24 0.25500 0.20044 0.000001000.00000 71 D25 -0.25500 -0.20044 0.000001000.00000 72 D26 -0.07058 -0.05968 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.18443 -0.14076 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07058 0.05968 0.000001000.00000 77 D31 -0.24083 -0.17065 0.000001000.00000 78 D32 -0.24718 -0.16750 0.000001000.00000 79 D33 -0.00382 0.01708 0.000001000.00000 80 D34 -0.01018 0.02023 0.000001000.00000 81 D35 -0.01238 0.01075 0.000001000.00000 82 D36 -0.01874 0.01390 0.000001000.00000 83 D37 -0.10038 -0.09147 0.000001000.00000 84 D38 -0.06764 0.00149 0.000001000.00000 85 D39 0.00949 0.01501 0.000001000.00000 86 D40 -0.09410 -0.09458 0.000001000.00000 87 D41 -0.06136 -0.00162 0.000001000.00000 88 D42 0.01577 0.01190 0.000001000.00000 RFO step: Lambda0=9.614923755D-06 Lambda=-1.05097688D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01177301 RMS(Int)= 0.00010828 Iteration 2 RMS(Cart)= 0.00006892 RMS(Int)= 0.00003912 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003912 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61463 0.00018 0.00000 0.00035 0.00039 2.61502 R2 6.83889 -0.00017 0.00000 -0.05856 -0.05860 6.78029 R3 2.01871 -0.00009 0.00000 -0.00046 -0.00046 2.01826 R4 2.02690 0.00007 0.00000 0.00017 0.00017 2.02707 R5 2.57345 0.00028 0.00000 -0.00079 -0.00079 2.57267 R6 2.03408 -0.00001 0.00000 -0.00056 -0.00056 2.03352 R7 12.60961 -0.00096 0.00000 -0.02543 -0.02544 12.58418 R8 2.02455 -0.00001 0.00000 -0.00009 -0.00009 2.02446 R9 2.02810 -0.00001 0.00000 -0.00007 -0.00007 2.02804 R10 2.57345 0.00028 0.00000 -0.00079 -0.00079 2.57267 R11 2.02810 -0.00001 0.00000 -0.00007 -0.00007 2.02804 R12 2.02455 -0.00001 0.00000 -0.00009 -0.00009 2.02446 R13 2.61463 0.00018 0.00000 0.00035 0.00039 2.61502 R14 2.03408 -0.00001 0.00000 -0.00056 -0.00056 2.03352 R15 2.02690 0.00007 0.00000 0.00017 0.00017 2.02707 R16 2.01871 -0.00009 0.00000 -0.00046 -0.00046 2.01826 A1 1.36065 -0.00038 0.00000 0.00520 0.00526 1.36591 A2 2.10081 0.00022 0.00000 0.00350 0.00352 2.10434 A3 2.11678 0.00002 0.00000 0.00005 0.00002 2.11679 A4 0.90146 0.00042 0.00000 -0.00147 -0.00150 0.89996 A5 2.58895 0.00059 0.00000 -0.00133 -0.00137 2.58758 A6 2.06415 -0.00026 0.00000 -0.00370 -0.00370 2.06045 A7 2.20300 -0.00034 0.00000 -0.00475 -0.00487 2.19813 A8 2.02871 0.00015 0.00000 0.00195 0.00201 2.03072 A9 2.05148 0.00019 0.00000 0.00280 0.00286 2.05434 A10 0.23287 -0.00012 0.00000 0.00201 0.00215 0.23502 A11 2.11733 0.00005 0.00000 0.00137 0.00131 2.11864 A12 2.12196 -0.00005 0.00000 -0.00120 -0.00114 2.12082 A13 2.04648 0.00015 0.00000 0.00945 0.00948 2.05596 A14 2.16455 -0.00010 0.00000 -0.01149 -0.01154 2.15301 A15 2.04383 0.00000 0.00000 -0.00012 -0.00014 2.04370 A16 0.23287 -0.00012 0.00000 0.00201 0.00215 0.23502 A17 2.16455 -0.00010 0.00000 -0.01149 -0.01154 2.15301 A18 2.04648 0.00015 0.00000 0.00945 0.00948 2.05596 A19 2.12196 -0.00005 0.00000 -0.00120 -0.00114 2.12082 A20 2.11733 0.00005 0.00000 0.00137 0.00131 2.11864 A21 2.04383 0.00000 0.00000 -0.00012 -0.00014 2.04370 A22 2.20300 -0.00034 0.00000 -0.00475 -0.00487 2.19813 A23 2.05148 0.00019 0.00000 0.00280 0.00286 2.05434 A24 2.02871 0.00015 0.00000 0.00195 0.00201 2.03072 A25 1.36065 -0.00038 0.00000 0.00520 0.00526 1.36591 A26 2.58895 0.00059 0.00000 -0.00133 -0.00137 2.58758 A27 0.90146 0.00042 0.00000 -0.00147 -0.00150 0.89996 A28 2.11678 0.00002 0.00000 0.00005 0.00002 2.11679 A29 2.10081 0.00022 0.00000 0.00350 0.00352 2.10434 A30 2.06415 -0.00026 0.00000 -0.00370 -0.00370 2.06045 D1 2.69875 0.00021 0.00000 -0.01006 -0.01006 2.68869 D2 -0.44443 0.00021 0.00000 -0.00636 -0.00636 -0.45080 D3 -3.04947 0.00009 0.00000 -0.00981 -0.00980 -3.05926 D4 0.09054 0.00009 0.00000 -0.00610 -0.00610 0.08444 D5 0.03337 -0.00026 0.00000 -0.01302 -0.01303 0.02034 D6 -3.10981 -0.00026 0.00000 -0.00932 -0.00933 -3.11914 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.84252 0.00004 0.00000 -0.00889 -0.00890 0.83362 D9 -0.59546 0.00045 0.00000 0.00031 0.00030 -0.59516 D10 0.59546 -0.00045 0.00000 -0.00031 -0.00030 0.59516 D11 -1.70362 -0.00041 0.00000 -0.00920 -0.00920 -1.71282 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.84252 -0.00004 0.00000 0.00889 0.00890 -0.83362 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.70362 0.00041 0.00000 0.00920 0.00920 1.71282 D16 -1.74464 0.00013 0.00000 0.04161 0.04160 -1.70304 D17 -3.07081 -0.00010 0.00000 0.00048 0.00047 -3.07034 D18 0.08293 -0.00004 0.00000 -0.00440 -0.00443 0.07850 D19 1.39856 0.00013 0.00000 0.03786 0.03786 1.43642 D20 0.07239 -0.00011 0.00000 -0.00327 -0.00327 0.06912 D21 -3.05705 -0.00004 0.00000 -0.00814 -0.00817 -3.06522 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.67920 0.00008 0.00000 0.04650 0.04644 -1.63275 D24 1.20103 0.00026 0.00000 0.03690 0.03687 1.23790 D25 -1.20103 -0.00026 0.00000 -0.03690 -0.03687 -1.23790 D26 0.26136 -0.00019 0.00000 0.00960 0.00958 0.27094 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.67920 -0.00008 0.00000 -0.04650 -0.04644 1.63275 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.26136 0.00019 0.00000 -0.00960 -0.00958 -0.27094 D31 1.74464 -0.00013 0.00000 -0.04161 -0.04160 1.70304 D32 -1.39856 -0.00013 0.00000 -0.03786 -0.03786 -1.43642 D33 -0.08293 0.00004 0.00000 0.00440 0.00443 -0.07850 D34 3.05705 0.00004 0.00000 0.00814 0.00817 3.06522 D35 3.07081 0.00010 0.00000 -0.00048 -0.00047 3.07034 D36 -0.07239 0.00011 0.00000 0.00327 0.00327 -0.06912 D37 -2.69875 -0.00021 0.00000 0.01006 0.01006 -2.68869 D38 -0.03337 0.00026 0.00000 0.01302 0.01303 -0.02034 D39 3.04947 -0.00009 0.00000 0.00981 0.00980 3.05926 D40 0.44443 -0.00021 0.00000 0.00636 0.00636 0.45080 D41 3.10981 0.00026 0.00000 0.00932 0.00933 3.11914 D42 -0.09054 -0.00009 0.00000 0.00610 0.00610 -0.08444 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.037749 0.001800 NO RMS Displacement 0.011801 0.001200 NO Predicted change in Energy=-4.833431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.134716 -0.021187 2.287103 2 6 0 -7.478709 1.099697 2.764809 3 6 0 -8.069436 2.208508 3.289198 4 6 0 -5.133826 -2.351180 -0.575666 5 6 0 -5.724553 -1.242370 -0.051277 6 6 0 -5.068546 -0.121485 0.426429 7 1 0 -7.583152 -0.875962 1.961843 8 1 0 -6.404111 1.083654 2.710422 9 1 0 -6.799151 -1.226326 0.003110 10 1 0 -3.997534 -0.061749 0.429040 11 1 0 -5.620110 0.733290 0.751689 12 1 0 -9.205728 -0.080924 2.284492 13 1 0 -7.492925 3.063681 3.579016 14 1 0 -9.131131 2.262001 3.436449 15 1 0 -4.072131 -2.404673 -0.722917 16 1 0 -5.710337 -3.206353 -0.865484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383810 0.000000 3 C 2.445403 1.361397 0.000000 4 C 4.757064 5.344699 6.659259 0.000000 5 C 3.573261 4.061119 5.344699 1.361397 0.000000 6 C 3.587975 3.573261 4.757064 2.445403 1.383810 7 H 1.068016 2.135157 3.392978 3.822880 2.764289 8 H 2.096393 1.076093 2.091312 4.920374 3.674122 9 H 2.907357 3.674122 4.920374 2.091312 1.076093 10 H 4.535451 4.350098 5.469456 2.746287 2.146431 11 H 3.041377 2.764289 3.822880 3.392978 2.135157 12 H 1.072680 2.146431 2.746287 5.469456 4.350098 13 H 3.405487 2.126115 1.071299 7.221319 5.903240 14 H 2.743499 2.128978 1.073192 7.304584 6.004133 15 H 5.589796 6.004133 7.304584 1.073192 2.128978 16 H 5.095263 5.903240 7.221319 1.071299 2.126115 6 7 8 9 10 6 C 0.000000 7 H 3.041377 0.000000 8 H 2.907357 2.406367 0.000000 9 H 2.096393 2.138702 3.580727 0.000000 10 H 1.072680 3.983602 3.508314 3.063774 0.000000 11 H 1.068016 2.812063 2.138702 2.406367 1.835468 12 H 4.535451 1.835468 3.063774 3.508314 5.528865 13 H 5.095263 4.259598 2.420842 5.627840 5.648753 14 H 5.589796 3.797040 3.058145 5.421658 6.387342 15 H 2.743499 4.676768 5.421658 3.058145 2.611870 16 H 3.405487 4.114843 5.627840 2.420842 3.807627 11 12 13 14 15 11 H 0.000000 12 H 3.983602 0.000000 13 H 4.114843 3.807627 0.000000 14 H 4.676768 2.611870 1.829409 0.000000 15 H 3.797040 6.387342 7.753151 8.041868 0.000000 16 H 4.259598 5.648753 7.889520 7.753151 1.829409 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533085 0.050149 0.930337 2 6 0 -0.877078 1.171034 1.408043 3 6 0 -1.467805 2.279844 1.932432 4 6 0 1.467805 -2.279844 -1.932432 5 6 0 0.877078 -1.171034 -1.408043 6 6 0 1.533085 -0.050149 -0.930337 7 1 0 -0.981521 -0.804626 0.605077 8 1 0 0.197520 1.154990 1.353656 9 1 0 -0.197520 -1.154990 -1.353656 10 1 0 2.604097 0.009588 -0.927726 11 1 0 0.981521 0.804626 -0.605077 12 1 0 -2.604097 -0.009588 0.927726 13 1 0 -0.891294 3.135017 2.222250 14 1 0 -2.529500 2.333337 2.079683 15 1 0 2.529500 -2.333337 -2.079683 16 1 0 0.891294 -3.135017 -2.222250 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2590541 1.0508682 0.9559726 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 194.1556230820 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.463434715 A.U. after 10 cycles Convg = 0.4969D-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 0.000072383 0.000178226 -0.000878428 2 6 0.000771784 0.000162983 -0.000161307 3 6 -0.000246512 0.000044329 -0.000838295 4 6 0.000246512 -0.000044329 0.000838295 5 6 -0.000771784 -0.000162983 0.000161307 6 6 -0.000072383 -0.000178226 0.000878428 7 1 -0.000229168 -0.000057102 -0.000196178 8 1 -0.000052447 0.000049595 0.000081581 9 1 0.000052447 -0.000049595 -0.000081581 10 1 0.000056537 0.000264259 -0.000579646 11 1 0.000229168 0.000057102 0.000196178 12 1 -0.000056537 -0.000264259 0.000579646 13 1 0.000072386 -0.000131724 0.000365381 14 1 0.000000186 -0.000121361 0.000203745 15 1 -0.000000186 0.000121361 -0.000203745 16 1 -0.000072386 0.000131724 -0.000365381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878428 RMS 0.000350585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000542867 RMS 0.000168757 Search for a saddle point. Step number 61 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00215 0.00328 0.00335 0.00732 0.00895 Eigenvalues --- 0.01075 0.01354 0.01739 0.01754 0.02018 Eigenvalues --- 0.02034 0.02134 0.02342 0.02885 0.04174 Eigenvalues --- 0.06158 0.06532 0.08260 0.09151 0.13787 Eigenvalues --- 0.14058 0.14595 0.15389 0.15629 0.15749 Eigenvalues --- 0.16000 0.16090 0.19291 0.34386 0.34433 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34476 0.34595 0.34690 0.38539 0.45217 Eigenvalues --- 0.45683 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D15 D11 D13 1 0.44412 -0.34359 0.28248 -0.28248 0.23963 D8 D24 D25 D16 D31 1 -0.23963 0.20565 -0.20565 0.17149 -0.17149 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05848 0.00334 0.00021 -0.00215 2 R2 -0.56243 -0.34359 0.00000 0.00328 3 R3 0.00473 -0.00131 -0.00017 0.00335 4 R4 0.00371 -0.00048 0.00000 0.00732 5 R5 0.02965 -0.00270 -0.00006 0.00895 6 R6 0.00185 0.00055 0.00000 0.01075 7 R7 0.22938 0.44412 0.00000 0.01354 8 R8 0.00081 -0.00046 -0.00008 0.01739 9 R9 0.00105 0.00087 0.00000 0.01754 10 R10 0.02965 -0.00270 0.00000 0.02018 11 R11 0.00105 0.00087 -0.00015 0.02034 12 R12 0.00081 -0.00046 0.00000 0.02134 13 R13 0.05848 0.00334 -0.00029 0.02342 14 R14 0.00185 0.00055 -0.00021 0.02885 15 R15 0.00371 -0.00048 -0.00016 0.04174 16 R16 0.00473 -0.00131 0.00000 0.06158 17 A1 0.08392 0.12296 0.00081 0.06532 18 A2 0.03947 0.00068 -0.00107 0.08260 19 A3 -0.09271 -0.00512 0.00000 0.09151 20 A4 -0.09939 -0.16416 0.00014 0.13787 21 A5 0.01530 0.00493 0.00000 0.14058 22 A6 0.05721 0.00430 -0.00007 0.14595 23 A7 -0.01752 0.00473 0.00000 0.15389 24 A8 0.00536 0.00036 -0.00009 0.15629 25 A9 0.01218 -0.00509 0.00000 0.15749 26 A10 -0.07753 -0.07124 0.00000 0.16000 27 A11 -0.01364 0.00230 0.00014 0.16090 28 A12 0.00914 -0.00314 0.00000 0.19291 29 A13 0.06280 0.06583 0.00008 0.34386 30 A14 -0.05128 -0.05246 -0.00006 0.34433 31 A15 0.00454 0.00090 0.00000 0.34437 32 A16 -0.07753 -0.07124 0.00000 0.34437 33 A17 -0.05128 -0.05246 0.00004 0.34438 34 A18 0.06280 0.06583 0.00000 0.34441 35 A19 0.00914 -0.00314 0.00000 0.34441 36 A20 -0.01364 0.00230 0.00009 0.34476 37 A21 0.00454 0.00090 0.00000 0.34595 38 A22 -0.01752 0.00473 -0.00007 0.34690 39 A23 0.01218 -0.00509 0.00055 0.38539 40 A24 0.00536 0.00036 0.00000 0.45217 41 A25 0.08392 0.12296 0.00027 0.45683 42 A26 0.01530 0.00493 0.00000 0.47172 43 A27 -0.09939 -0.16416 0.000001000.00000 44 A28 -0.09271 -0.00512 0.000001000.00000 45 A29 0.03947 0.00068 0.000001000.00000 46 A30 0.05721 0.00430 0.000001000.00000 47 D1 0.10117 0.10429 0.000001000.00000 48 D2 0.09419 0.10452 0.000001000.00000 49 D3 -0.00870 -0.01025 0.000001000.00000 50 D4 -0.01569 -0.01003 0.000001000.00000 51 D5 0.06999 -0.01280 0.000001000.00000 52 D6 0.06301 -0.01257 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02221 -0.23963 0.000001000.00000 55 D9 0.08784 0.04285 0.000001000.00000 56 D10 -0.08784 -0.04285 0.000001000.00000 57 D11 -0.06562 -0.28248 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02221 0.23963 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.06562 0.28248 0.000001000.00000 62 D16 0.24154 0.17149 0.000001000.00000 63 D17 0.01144 -0.01172 0.000001000.00000 64 D18 0.00371 -0.02223 0.000001000.00000 65 D19 0.24860 0.17126 0.000001000.00000 66 D20 0.01850 -0.01195 0.000001000.00000 67 D21 0.01078 -0.02245 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.18559 0.14239 0.000001000.00000 70 D24 0.25715 0.20565 0.000001000.00000 71 D25 -0.25715 -0.20565 0.000001000.00000 72 D26 -0.07156 -0.06326 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.18559 -0.14239 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07156 0.06326 0.000001000.00000 77 D31 -0.24154 -0.17149 0.000001000.00000 78 D32 -0.24860 -0.17126 0.000001000.00000 79 D33 -0.00371 0.02223 0.000001000.00000 80 D34 -0.01078 0.02245 0.000001000.00000 81 D35 -0.01144 0.01172 0.000001000.00000 82 D36 -0.01850 0.01195 0.000001000.00000 83 D37 -0.10117 -0.10429 0.000001000.00000 84 D38 -0.06999 0.01280 0.000001000.00000 85 D39 0.00870 0.01025 0.000001000.00000 86 D40 -0.09419 -0.10452 0.000001000.00000 87 D41 -0.06301 0.01257 0.000001000.00000 88 D42 0.01569 0.01003 0.000001000.00000 RFO step: Lambda0=2.080468209D-05 Lambda=-4.17668799D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01782588 RMS(Int)= 0.00013058 Iteration 2 RMS(Cart)= 0.00007859 RMS(Int)= 0.00004644 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004644 ClnCor: largest displacement from symmetrization is 1.68D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61502 0.00025 0.00000 -0.00010 -0.00009 2.61493 R2 6.78029 -0.00028 0.00000 0.00557 0.00568 6.78597 R3 2.01826 -0.00001 0.00000 -0.00013 -0.00013 2.01813 R4 2.02707 0.00007 0.00000 0.00034 0.00034 2.02741 R5 2.57267 0.00022 0.00000 0.00003 0.00013 2.57280 R6 2.03352 -0.00006 0.00000 -0.00066 -0.00066 2.03286 R7 12.58418 -0.00045 0.00000 -0.08027 -0.08037 12.50381 R8 2.02446 0.00003 0.00000 0.00018 0.00018 2.02464 R9 2.02804 0.00002 0.00000 -0.00012 -0.00012 2.02792 R10 2.57267 0.00022 0.00000 0.00003 0.00013 2.57280 R11 2.02804 0.00002 0.00000 -0.00012 -0.00012 2.02792 R12 2.02446 0.00003 0.00000 0.00018 0.00018 2.02464 R13 2.61502 0.00025 0.00000 -0.00010 -0.00009 2.61493 R14 2.03352 -0.00006 0.00000 -0.00066 -0.00066 2.03286 R15 2.02707 0.00007 0.00000 0.00034 0.00034 2.02741 R16 2.01826 -0.00001 0.00000 -0.00013 -0.00013 2.01813 A1 1.36591 -0.00025 0.00000 -0.01490 -0.01488 1.35104 A2 2.10434 0.00003 0.00000 0.00149 0.00150 2.10584 A3 2.11679 -0.00007 0.00000 -0.00033 -0.00036 2.11643 A4 0.89996 0.00014 0.00000 0.02127 0.02123 0.92119 A5 2.58758 0.00054 0.00000 0.00360 0.00348 2.59106 A6 2.06045 0.00003 0.00000 -0.00142 -0.00142 2.05904 A7 2.19813 -0.00018 0.00000 -0.00194 -0.00181 2.19632 A8 2.03072 0.00017 0.00000 0.00120 0.00114 2.03185 A9 2.05434 0.00001 0.00000 0.00074 0.00067 2.05501 A10 0.23502 -0.00013 0.00000 0.00812 0.00810 0.24312 A11 2.11864 0.00001 0.00000 0.00050 0.00053 2.11918 A12 2.12082 0.00001 0.00000 -0.00042 -0.00045 2.12037 A13 2.05596 0.00008 0.00000 -0.00357 -0.00360 2.05237 A14 2.15301 0.00000 0.00000 0.00262 0.00265 2.15565 A15 2.04370 -0.00002 0.00000 -0.00011 -0.00012 2.04358 A16 0.23502 -0.00013 0.00000 0.00812 0.00810 0.24312 A17 2.15301 0.00000 0.00000 0.00262 0.00265 2.15565 A18 2.05596 0.00008 0.00000 -0.00357 -0.00360 2.05237 A19 2.12082 0.00001 0.00000 -0.00042 -0.00045 2.12037 A20 2.11864 0.00001 0.00000 0.00050 0.00053 2.11918 A21 2.04370 -0.00002 0.00000 -0.00011 -0.00012 2.04358 A22 2.19813 -0.00018 0.00000 -0.00194 -0.00181 2.19632 A23 2.05434 0.00001 0.00000 0.00074 0.00067 2.05501 A24 2.03072 0.00017 0.00000 0.00120 0.00114 2.03185 A25 1.36591 -0.00025 0.00000 -0.01490 -0.01488 1.35104 A26 2.58758 0.00054 0.00000 0.00360 0.00348 2.59106 A27 0.89996 0.00014 0.00000 0.02127 0.02123 0.92119 A28 2.11679 -0.00007 0.00000 -0.00033 -0.00036 2.11643 A29 2.10434 0.00003 0.00000 0.00149 0.00150 2.10584 A30 2.06045 0.00003 0.00000 -0.00142 -0.00142 2.05904 D1 2.68869 0.00024 0.00000 -0.01395 -0.01388 2.67482 D2 -0.45080 0.00019 0.00000 -0.01559 -0.01551 -0.46631 D3 -3.05926 0.00008 0.00000 0.00023 0.00026 -3.05901 D4 0.08444 0.00003 0.00000 -0.00141 -0.00138 0.08306 D5 0.02034 -0.00023 0.00000 -0.00487 -0.00491 0.01543 D6 -3.11914 -0.00027 0.00000 -0.00650 -0.00655 -3.12570 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.83362 0.00001 0.00000 0.02618 0.02620 0.85982 D9 -0.59516 0.00027 0.00000 -0.00417 -0.00414 -0.59929 D10 0.59516 -0.00027 0.00000 0.00417 0.00414 0.59929 D11 -1.71282 -0.00026 0.00000 0.03035 0.03034 -1.68248 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.83362 -0.00001 0.00000 -0.02618 -0.02620 -0.85982 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.71282 0.00026 0.00000 -0.03035 -0.03034 1.68248 D16 -1.70304 0.00002 0.00000 -0.00861 -0.00859 -1.71163 D17 -3.07034 -0.00013 0.00000 -0.00223 -0.00220 -3.07254 D18 0.07850 0.00001 0.00000 0.00224 0.00224 0.08074 D19 1.43642 0.00007 0.00000 -0.00696 -0.00693 1.42949 D20 0.06912 -0.00008 0.00000 -0.00057 -0.00055 0.06858 D21 -3.06522 0.00006 0.00000 0.00390 0.00390 -3.06132 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.63275 -0.00007 0.00000 -0.00546 -0.00544 -1.63819 D24 1.23790 0.00020 0.00000 -0.01015 -0.01011 1.22779 D25 -1.23790 -0.00020 0.00000 0.01015 0.01011 -1.22779 D26 0.27094 -0.00027 0.00000 0.00469 0.00467 0.27561 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.63275 0.00007 0.00000 0.00546 0.00544 1.63819 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.27094 0.00027 0.00000 -0.00469 -0.00467 -0.27561 D31 1.70304 -0.00002 0.00000 0.00861 0.00859 1.71163 D32 -1.43642 -0.00007 0.00000 0.00696 0.00693 -1.42949 D33 -0.07850 -0.00001 0.00000 -0.00224 -0.00224 -0.08074 D34 3.06522 -0.00006 0.00000 -0.00390 -0.00390 3.06132 D35 3.07034 0.00013 0.00000 0.00223 0.00220 3.07254 D36 -0.06912 0.00008 0.00000 0.00057 0.00055 -0.06858 D37 -2.68869 -0.00024 0.00000 0.01395 0.01388 -2.67482 D38 -0.02034 0.00023 0.00000 0.00487 0.00491 -0.01543 D39 3.05926 -0.00008 0.00000 -0.00023 -0.00026 3.05901 D40 0.45080 -0.00019 0.00000 0.01559 0.01551 0.46631 D41 3.11914 0.00027 0.00000 0.00650 0.00655 3.12570 D42 -0.08444 -0.00003 0.00000 0.00141 0.00138 -0.08306 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.050544 0.001800 NO RMS Displacement 0.017825 0.001200 NO Predicted change in Energy=-1.075621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.136658 -0.037319 2.287532 2 6 0 -7.473098 1.081665 2.759079 3 6 0 -8.058707 2.198231 3.272822 4 6 0 -5.144555 -2.340904 -0.559290 5 6 0 -5.730164 -1.224338 -0.045547 6 6 0 -5.066604 -0.105353 0.426000 7 1 0 -7.592466 -0.899764 1.970430 8 1 0 -6.398739 1.056907 2.710432 9 1 0 -6.804523 -1.199579 0.003100 10 1 0 -3.995028 -0.052926 0.427531 11 1 0 -5.610796 0.757091 0.743102 12 1 0 -9.208233 -0.089746 2.286001 13 1 0 -7.478021 3.051343 3.560734 14 1 0 -9.120395 2.258539 3.416982 15 1 0 -4.082867 -2.401212 -0.703450 16 1 0 -5.725241 -3.194016 -0.847202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383761 0.000000 3 C 2.444291 1.361466 0.000000 4 C 4.729014 5.305437 6.616730 0.000000 5 C 3.555768 4.027579 5.305437 1.361466 0.000000 6 C 3.590983 3.555768 4.729014 2.444291 1.383761 7 H 1.067946 2.135949 3.392813 3.803766 2.763635 8 H 2.096792 1.075745 2.091506 4.879465 3.639573 9 H 2.888609 3.639573 4.879465 2.091506 1.075745 10 H 4.540148 4.338246 5.447648 2.744097 2.146323 11 H 3.065344 2.763635 3.803766 3.392813 2.135949 12 H 1.072858 2.146323 2.744097 5.447648 4.338246 13 H 3.405096 2.126571 1.071396 7.176071 5.860180 14 H 2.741234 2.128721 1.073127 7.264497 5.967680 15 H 5.564816 5.967680 7.264497 1.073127 2.128721 16 H 5.060259 5.860180 7.176071 1.071396 2.126571 6 7 8 9 10 6 C 0.000000 7 H 3.065344 0.000000 8 H 2.888609 2.408558 0.000000 9 H 2.096792 2.140358 3.547681 0.000000 10 H 1.072858 4.004901 3.495882 3.064019 0.000000 11 H 1.067946 2.859811 2.140358 2.408558 1.834780 12 H 4.540148 1.834780 3.064019 3.495882 5.534688 13 H 5.060259 4.260682 2.421908 5.583968 5.620025 14 H 5.564816 3.794991 3.057866 5.382977 6.367815 15 H 2.741234 4.660608 5.382977 3.057866 2.607926 16 H 3.405096 4.085238 5.583968 2.421908 3.805919 11 12 13 14 15 11 H 0.000000 12 H 4.004901 0.000000 13 H 4.085238 3.805919 0.000000 14 H 4.660608 2.607926 1.829370 0.000000 15 H 3.794991 6.367815 7.709779 8.004244 0.000000 16 H 4.260682 5.620025 7.842617 7.709779 1.829370 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535027 0.034017 0.930766 2 6 0 -0.871467 1.153002 1.402313 3 6 0 -1.457076 2.269568 1.916056 4 6 0 1.457076 -2.269568 -1.916056 5 6 0 0.871467 -1.153002 -1.402313 6 6 0 1.535027 -0.034017 -0.930766 7 1 0 -0.990835 -0.828428 0.613664 8 1 0 0.202892 1.128243 1.353666 9 1 0 -0.202892 -1.128243 -1.353666 10 1 0 2.606602 0.018410 -0.929235 11 1 0 0.990835 0.828428 -0.613664 12 1 0 -2.606602 -0.018410 0.929235 13 1 0 -0.876390 3.122679 2.203968 14 1 0 -2.518764 2.329876 2.060216 15 1 0 2.518764 -2.329876 -2.060216 16 1 0 0.876390 -3.122679 -2.203968 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0972457 1.0648499 0.9663548 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 194.4570278390 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.463459173 A.U. after 10 cycles Convg = 0.5377D-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 -0.000268919 -0.000032576 -0.000439557 2 6 0.000298157 -0.000012762 -0.000160784 3 6 -0.000074953 0.000129610 -0.000518965 4 6 0.000074953 -0.000129610 0.000518965 5 6 -0.000298157 0.000012762 0.000160784 6 6 0.000268919 0.000032576 0.000439557 7 1 -0.000114501 -0.000077364 -0.000089795 8 1 0.000151873 0.000031990 -0.000184708 9 1 -0.000151873 -0.000031990 0.000184708 10 1 -0.000031433 0.000064506 -0.000299967 11 1 0.000114501 0.000077364 0.000089795 12 1 0.000031433 -0.000064506 0.000299967 13 1 0.000048304 -0.000155516 0.000235186 14 1 -0.000058862 -0.000073047 0.000182863 15 1 0.000058862 0.000073047 -0.000182863 16 1 -0.000048304 0.000155516 -0.000235186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518965 RMS 0.000201846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000412484 RMS 0.000142466 Search for a saddle point. Step number 62 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00262 0.00331 0.00420 0.00739 0.00915 Eigenvalues --- 0.01081 0.01379 0.01755 0.01805 0.02040 Eigenvalues --- 0.02050 0.02134 0.02324 0.02899 0.04202 Eigenvalues --- 0.06207 0.06233 0.08290 0.08912 0.13784 Eigenvalues --- 0.14043 0.14582 0.15344 0.15607 0.15734 Eigenvalues --- 0.16000 0.16087 0.19208 0.34386 0.34433 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34475 0.34595 0.34689 0.38598 0.45217 Eigenvalues --- 0.45659 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D15 D11 D13 1 0.48987 -0.31296 0.26219 -0.26219 0.23430 D8 D24 D25 D16 D31 1 -0.23430 0.20233 -0.20233 0.18462 -0.18462 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05866 0.00235 -0.00017 -0.00262 2 R2 -0.56300 -0.31296 0.00000 0.00331 3 R3 0.00469 -0.00109 -0.00015 0.00420 4 R4 0.00365 0.00001 0.00000 0.00739 5 R5 0.02777 -0.00424 -0.00006 0.00915 6 R6 0.00187 -0.00109 0.00000 0.01081 7 R7 0.23836 0.48987 0.00000 0.01379 8 R8 0.00077 0.00010 0.00000 0.01755 9 R9 0.00103 0.00008 0.00000 0.01805 10 R10 0.02777 -0.00424 0.00000 0.02040 11 R11 0.00103 0.00008 -0.00001 0.02050 12 R12 0.00077 0.00010 0.00000 0.02134 13 R13 0.05866 0.00235 -0.00025 0.02324 14 R14 0.00187 -0.00109 -0.00015 0.02899 15 R15 0.00365 0.00001 0.00000 0.04202 16 R16 0.00469 -0.00109 0.00000 0.06207 17 A1 0.08393 0.13214 0.00053 0.06233 18 A2 0.03999 -0.00179 -0.00089 0.08290 19 A3 -0.09321 -0.00176 0.00000 0.08912 20 A4 -0.10030 -0.16749 0.00021 0.13784 21 A5 0.01774 -0.01849 0.00000 0.14043 22 A6 0.05742 0.00428 -0.00010 0.14582 23 A7 -0.02187 0.00800 0.00000 0.15344 24 A8 0.00752 -0.00054 -0.00005 0.15607 25 A9 0.01435 -0.00746 0.00000 0.15734 26 A10 -0.07963 -0.05878 0.00000 0.16000 27 A11 -0.01513 0.00360 -0.00008 0.16087 28 A12 0.01052 -0.00475 0.00000 0.19208 29 A13 0.06377 0.06585 -0.00007 0.34386 30 A14 -0.05205 -0.05675 0.00006 0.34433 31 A15 0.00470 0.00127 0.00000 0.34437 32 A16 -0.07963 -0.05878 0.00000 0.34437 33 A17 -0.05205 -0.05675 0.00001 0.34438 34 A18 0.06377 0.06585 0.00000 0.34441 35 A19 0.01052 -0.00475 0.00000 0.34441 36 A20 -0.01513 0.00360 0.00001 0.34475 37 A21 0.00470 0.00127 0.00000 0.34595 38 A22 -0.02187 0.00800 0.00023 0.34689 39 A23 0.01435 -0.00746 0.00066 0.38598 40 A24 0.00752 -0.00054 0.00000 0.45217 41 A25 0.08393 0.13214 0.00015 0.45659 42 A26 0.01774 -0.01849 0.00000 0.47172 43 A27 -0.10030 -0.16749 0.000001000.00000 44 A28 -0.09321 -0.00176 0.000001000.00000 45 A29 0.03999 -0.00179 0.000001000.00000 46 A30 0.05742 0.00428 0.000001000.00000 47 D1 0.10271 0.07813 0.000001000.00000 48 D2 0.09600 0.08033 0.000001000.00000 49 D3 -0.00943 -0.02541 0.000001000.00000 50 D4 -0.01614 -0.02321 0.000001000.00000 51 D5 0.06787 -0.01228 0.000001000.00000 52 D6 0.06117 -0.01008 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02200 -0.23430 0.000001000.00000 55 D9 0.08927 0.02789 0.000001000.00000 56 D10 -0.08927 -0.02789 0.000001000.00000 57 D11 -0.06727 -0.26219 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02200 0.23430 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.06727 0.26219 0.000001000.00000 62 D16 0.23945 0.18462 0.000001000.00000 63 D17 0.01197 -0.00334 0.000001000.00000 64 D18 0.00304 -0.01619 0.000001000.00000 65 D19 0.24624 0.18239 0.000001000.00000 66 D20 0.01875 -0.00557 0.000001000.00000 67 D21 0.00982 -0.01842 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.18295 0.15662 0.000001000.00000 70 D24 0.25490 0.20233 0.000001000.00000 71 D25 -0.25490 -0.20233 0.000001000.00000 72 D26 -0.07195 -0.04570 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.18295 -0.15662 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07195 0.04570 0.000001000.00000 77 D31 -0.23945 -0.18462 0.000001000.00000 78 D32 -0.24624 -0.18239 0.000001000.00000 79 D33 -0.00304 0.01619 0.000001000.00000 80 D34 -0.00982 0.01842 0.000001000.00000 81 D35 -0.01197 0.00334 0.000001000.00000 82 D36 -0.01875 0.00557 0.000001000.00000 83 D37 -0.10271 -0.07813 0.000001000.00000 84 D38 -0.06787 0.01228 0.000001000.00000 85 D39 0.00943 0.02541 0.000001000.00000 86 D40 -0.09600 -0.08033 0.000001000.00000 87 D41 -0.06117 0.01008 0.000001000.00000 88 D42 0.01614 0.02321 0.000001000.00000 RFO step: Lambda0=1.120109177D-05 Lambda=-2.49542262D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00861894 RMS(Int)= 0.00007986 Iteration 2 RMS(Cart)= 0.00006763 RMS(Int)= 0.00003564 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003564 ClnCor: largest displacement from symmetrization is 5.63D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61493 0.00019 0.00000 0.00042 0.00042 2.61535 R2 6.78597 -0.00008 0.00000 -0.04407 -0.04399 6.74198 R3 2.01813 0.00003 0.00000 -0.00019 -0.00019 2.01794 R4 2.02741 -0.00003 0.00000 -0.00005 -0.00005 2.02736 R5 2.57280 0.00029 0.00000 -0.00025 -0.00018 2.57261 R6 2.03286 0.00016 0.00000 0.00018 0.00018 2.03304 R7 12.50381 -0.00041 0.00000 0.00565 0.00558 12.50939 R8 2.02464 -0.00003 0.00000 -0.00009 -0.00009 2.02455 R9 2.02792 0.00008 0.00000 0.00018 0.00018 2.02809 R10 2.57280 0.00029 0.00000 -0.00025 -0.00018 2.57261 R11 2.02792 0.00008 0.00000 0.00018 0.00018 2.02809 R12 2.02464 -0.00003 0.00000 -0.00009 -0.00009 2.02455 R13 2.61493 0.00019 0.00000 0.00042 0.00042 2.61535 R14 2.03286 0.00016 0.00000 0.00018 0.00018 2.03304 R15 2.02741 -0.00003 0.00000 -0.00005 -0.00005 2.02736 R16 2.01813 0.00003 0.00000 -0.00019 -0.00019 2.01794 A1 1.35104 -0.00029 0.00000 0.00616 0.00615 1.35718 A2 2.10584 -0.00004 0.00000 0.00070 0.00071 2.10655 A3 2.11643 0.00001 0.00000 -0.00079 -0.00085 2.11558 A4 0.92119 0.00012 0.00000 -0.00766 -0.00765 0.91354 A5 2.59106 0.00041 0.00000 0.00328 0.00326 2.59432 A6 2.05904 0.00002 0.00000 -0.00012 -0.00007 2.05897 A7 2.19632 -0.00021 0.00000 -0.00116 -0.00104 2.19528 A8 2.03185 0.00007 0.00000 0.00053 0.00047 2.03233 A9 2.05501 0.00015 0.00000 0.00063 0.00057 2.05558 A10 0.24312 -0.00012 0.00000 -0.00507 -0.00503 0.23810 A11 2.11918 -0.00003 0.00000 0.00009 0.00014 2.11932 A12 2.12037 0.00004 0.00000 -0.00010 -0.00015 2.12023 A13 2.05237 0.00002 0.00000 0.00609 0.00605 2.05841 A14 2.15565 0.00004 0.00000 -0.00486 -0.00482 2.15083 A15 2.04358 -0.00001 0.00000 0.00001 0.00000 2.04358 A16 0.24312 -0.00012 0.00000 -0.00507 -0.00503 0.23810 A17 2.15565 0.00004 0.00000 -0.00486 -0.00482 2.15083 A18 2.05237 0.00002 0.00000 0.00609 0.00605 2.05841 A19 2.12037 0.00004 0.00000 -0.00010 -0.00015 2.12023 A20 2.11918 -0.00003 0.00000 0.00009 0.00014 2.11932 A21 2.04358 -0.00001 0.00000 0.00001 0.00000 2.04358 A22 2.19632 -0.00021 0.00000 -0.00116 -0.00104 2.19528 A23 2.05501 0.00015 0.00000 0.00063 0.00057 2.05558 A24 2.03185 0.00007 0.00000 0.00053 0.00047 2.03233 A25 1.35104 -0.00029 0.00000 0.00616 0.00615 1.35718 A26 2.59106 0.00041 0.00000 0.00328 0.00326 2.59432 A27 0.92119 0.00012 0.00000 -0.00766 -0.00765 0.91354 A28 2.11643 0.00001 0.00000 -0.00079 -0.00085 2.11558 A29 2.10584 -0.00004 0.00000 0.00070 0.00071 2.10655 A30 2.05904 0.00002 0.00000 -0.00012 -0.00007 2.05897 D1 2.67482 0.00023 0.00000 0.00634 0.00637 2.68118 D2 -0.46631 0.00023 0.00000 0.00602 0.00604 -0.46027 D3 -3.05901 0.00007 0.00000 0.00067 0.00070 -3.05831 D4 0.08306 0.00007 0.00000 0.00035 0.00037 0.08342 D5 0.01543 -0.00009 0.00000 -0.00299 -0.00297 0.01246 D6 -3.12570 -0.00009 0.00000 -0.00332 -0.00330 -3.12900 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.85982 0.00008 0.00000 -0.01395 -0.01397 0.84585 D9 -0.59929 0.00022 0.00000 0.00263 0.00264 -0.59665 D10 0.59929 -0.00022 0.00000 -0.00263 -0.00264 0.59665 D11 -1.68248 -0.00014 0.00000 -0.01658 -0.01662 -1.69909 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.85982 -0.00008 0.00000 0.01395 0.01397 -0.84585 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.68248 0.00014 0.00000 0.01658 0.01662 1.69909 D16 -1.71163 -0.00003 0.00000 0.01605 0.01607 -1.69556 D17 -3.07254 -0.00008 0.00000 -0.00290 -0.00289 -3.07543 D18 0.08074 0.00000 0.00000 -0.00234 -0.00233 0.07841 D19 1.42949 -0.00003 0.00000 0.01638 0.01640 1.44589 D20 0.06858 -0.00008 0.00000 -0.00258 -0.00256 0.06602 D21 -3.06132 0.00000 0.00000 -0.00201 -0.00200 -3.06332 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.63819 -0.00010 0.00000 0.01466 0.01469 -1.62350 D24 1.22779 0.00012 0.00000 0.02006 0.02010 1.24789 D25 -1.22779 -0.00012 0.00000 -0.02006 -0.02010 -1.24789 D26 0.27561 -0.00022 0.00000 -0.00540 -0.00541 0.27020 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.63819 0.00010 0.00000 -0.01466 -0.01469 1.62350 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.27561 0.00022 0.00000 0.00540 0.00541 -0.27020 D31 1.71163 0.00003 0.00000 -0.01605 -0.01607 1.69556 D32 -1.42949 0.00003 0.00000 -0.01638 -0.01640 -1.44589 D33 -0.08074 0.00000 0.00000 0.00234 0.00233 -0.07841 D34 3.06132 0.00000 0.00000 0.00201 0.00200 3.06332 D35 3.07254 0.00008 0.00000 0.00290 0.00289 3.07543 D36 -0.06858 0.00008 0.00000 0.00258 0.00256 -0.06602 D37 -2.67482 -0.00023 0.00000 -0.00634 -0.00637 -2.68118 D38 -0.01543 0.00009 0.00000 0.00299 0.00297 -0.01246 D39 3.05901 -0.00007 0.00000 -0.00067 -0.00070 3.05831 D40 0.46631 -0.00023 0.00000 -0.00602 -0.00604 0.46027 D41 3.12570 0.00009 0.00000 0.00332 0.00330 3.12900 D42 -0.08306 -0.00007 0.00000 -0.00035 -0.00037 -0.08342 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.021656 0.001800 NO RMS Displacement 0.008665 0.001200 NO Predicted change in Energy=-6.917084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.127613 -0.032152 2.279788 2 6 0 -7.467991 1.087564 2.755749 3 6 0 -8.058832 2.198981 3.274389 4 6 0 -5.144430 -2.341654 -0.560857 5 6 0 -5.735270 -1.230237 -0.042217 6 6 0 -5.075649 -0.110520 0.433744 7 1 0 -7.581007 -0.891617 1.959108 8 1 0 -6.393452 1.067530 2.706789 9 1 0 -6.809810 -1.210203 0.006743 10 1 0 -4.004325 -0.053667 0.431936 11 1 0 -5.622255 0.748945 0.754424 12 1 0 -9.198937 -0.089006 2.281596 13 1 0 -7.482114 3.052677 3.568299 14 1 0 -9.121096 2.254181 3.417036 15 1 0 -4.082166 -2.396854 -0.703504 16 1 0 -5.721147 -3.195349 -0.854767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383982 0.000000 3 C 2.443751 1.361369 0.000000 4 C 4.722545 5.306444 6.619683 0.000000 5 C 3.542657 4.025313 5.306444 1.361369 0.000000 6 C 3.567703 3.542657 4.722545 2.443751 1.383982 7 H 1.067845 2.136485 3.392651 3.793380 2.743485 8 H 2.097366 1.075841 2.091850 4.884680 3.642798 9 H 2.879434 3.642798 4.884680 2.091850 1.075841 10 H 4.518465 4.324292 5.439943 2.742328 2.145999 11 H 3.035402 2.743485 3.793380 3.392651 2.136485 12 H 1.072833 2.145999 2.742328 5.439943 4.324292 13 H 3.404864 2.126524 1.071346 7.184253 5.867763 14 H 2.740011 2.128626 1.073220 7.263553 5.964178 15 H 5.554951 5.964178 7.263553 1.073220 2.128626 16 H 5.061850 5.867763 7.184253 1.071346 2.126524 6 7 8 9 10 6 C 0.000000 7 H 3.035402 0.000000 8 H 2.879434 2.409890 0.000000 9 H 2.097366 2.123198 3.556919 0.000000 10 H 1.072833 3.978325 3.484246 3.064166 0.000000 11 H 1.067845 2.824786 2.123198 2.409890 1.834634 12 H 4.518465 1.834634 3.064166 3.484246 5.514208 13 H 5.061850 4.261071 2.422435 5.595428 5.619711 14 H 5.554951 3.793873 3.058207 5.382759 6.357541 15 H 2.740011 4.647271 5.382759 3.058207 2.604959 16 H 3.404864 4.084623 5.595428 2.422435 3.804373 11 12 13 14 15 11 H 0.000000 12 H 3.978325 0.000000 13 H 4.084623 3.804373 0.000000 14 H 4.647271 2.604959 1.829409 0.000000 15 H 3.793873 6.357541 7.713970 8.000112 0.000000 16 H 4.261071 5.619711 7.855084 7.713970 1.829409 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525982 0.039184 0.923022 2 6 0 -0.866360 1.158901 1.398983 3 6 0 -1.457201 2.270317 1.917623 4 6 0 1.457201 -2.270317 -1.917623 5 6 0 0.866360 -1.158901 -1.398983 6 6 0 1.525982 -0.039184 -0.923022 7 1 0 -0.979376 -0.820281 0.602342 8 1 0 0.208179 1.138867 1.350023 9 1 0 -0.208179 -1.138867 -1.350023 10 1 0 2.597306 0.017670 -0.924830 11 1 0 0.979376 0.820281 -0.602342 12 1 0 -2.597306 -0.017670 0.924830 13 1 0 -0.880483 3.124013 2.211533 14 1 0 -2.519465 2.325517 2.060270 15 1 0 2.519465 -2.325517 -2.060270 16 1 0 0.880483 -3.124013 -2.211533 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2135026 1.0656740 0.9680463 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 194.6133938583 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.463472987 A.U. after 10 cycles Convg = 0.4774D-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 -0.000252049 -0.000024679 -0.000457830 2 6 0.000248412 0.000133490 -0.000058078 3 6 -0.000060053 0.000042697 -0.000467727 4 6 0.000060053 -0.000042697 0.000467727 5 6 -0.000248412 -0.000133490 0.000058078 6 6 0.000252049 0.000024679 0.000457830 7 1 -0.000066985 0.000057474 -0.000091488 8 1 -0.000058195 0.000060240 -0.000034594 9 1 0.000058195 -0.000060240 0.000034594 10 1 0.000006062 0.000089035 -0.000302573 11 1 0.000066985 -0.000057474 0.000091488 12 1 -0.000006062 -0.000089035 0.000302573 13 1 0.000059432 -0.000091247 0.000162421 14 1 0.000015190 -0.000088828 0.000216758 15 1 -0.000015190 0.000088828 -0.000216758 16 1 -0.000059432 0.000091247 -0.000162421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467727 RMS 0.000182354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000329971 RMS 0.000100812 Search for a saddle point. Step number 63 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00285 0.00330 0.00570 0.00734 0.00899 Eigenvalues --- 0.01076 0.01365 0.01745 0.01768 0.02023 Eigenvalues --- 0.02026 0.02134 0.02251 0.02848 0.04186 Eigenvalues --- 0.06064 0.06139 0.07852 0.09038 0.13777 Eigenvalues --- 0.14054 0.14588 0.15365 0.15616 0.15742 Eigenvalues --- 0.16000 0.16088 0.19241 0.34386 0.34433 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34475 0.34595 0.34689 0.38475 0.45217 Eigenvalues --- 0.45643 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D15 D11 D13 1 0.47244 -0.31640 0.28524 -0.28524 0.24216 D8 D24 D25 D32 D19 1 -0.24216 0.19679 -0.19679 -0.17121 0.17121 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05873 0.00367 0.00010 -0.00285 2 R2 -0.56096 -0.31640 0.00000 0.00330 3 R3 0.00477 -0.00253 -0.00014 0.00570 4 R4 0.00371 0.00015 0.00000 0.00734 5 R5 0.02934 -0.00575 -0.00007 0.00899 6 R6 0.00189 -0.00279 0.00000 0.01076 7 R7 0.23288 0.47244 0.00000 0.01365 8 R8 0.00082 0.00018 -0.00004 0.01745 9 R9 0.00106 -0.00016 0.00000 0.01768 10 R10 0.02934 -0.00575 -0.00011 0.02023 11 R11 0.00106 -0.00016 0.00000 0.02026 12 R12 0.00082 0.00018 0.00000 0.02134 13 R13 0.05873 0.00367 -0.00013 0.02251 14 R14 0.00189 -0.00279 -0.00011 0.02848 15 R15 0.00371 0.00015 -0.00003 0.04186 16 R16 0.00477 -0.00253 0.00055 0.06064 17 A1 0.08333 0.12625 0.00000 0.06139 18 A2 0.03961 -0.00043 0.00056 0.07852 19 A3 -0.09282 -0.00720 0.00000 0.09038 20 A4 -0.09953 -0.16925 0.00028 0.13777 21 A5 0.01640 0.00499 0.00000 0.14054 22 A6 0.05774 0.00768 -0.00005 0.14588 23 A7 -0.01842 0.00600 0.00000 0.15365 24 A8 0.00580 0.00264 -0.00005 0.15616 25 A9 0.01263 -0.00864 0.00000 0.15742 26 A10 -0.07764 -0.06797 0.00000 0.16000 27 A11 -0.01377 0.00334 0.00007 0.16088 28 A12 0.00924 -0.00442 0.00000 0.19241 29 A13 0.06266 0.06405 -0.00001 0.34386 30 A14 -0.05119 -0.05063 -0.00004 0.34433 31 A15 0.00461 0.00114 0.00000 0.34437 32 A16 -0.07764 -0.06797 0.00000 0.34437 33 A17 -0.05119 -0.05064 -0.00002 0.34438 34 A18 0.06266 0.06405 0.00000 0.34441 35 A19 0.00924 -0.00442 0.00000 0.34441 36 A20 -0.01377 0.00334 0.00007 0.34475 37 A21 0.00461 0.00114 0.00000 0.34595 38 A22 -0.01842 0.00600 -0.00007 0.34689 39 A23 0.01263 -0.00864 0.00016 0.38475 40 A24 0.00580 0.00264 0.00000 0.45217 41 A25 0.08333 0.12625 0.00026 0.45643 42 A26 0.01640 0.00499 0.00000 0.47172 43 A27 -0.09953 -0.16925 0.000001000.00000 44 A28 -0.09282 -0.00720 0.000001000.00000 45 A29 0.03961 -0.00043 0.000001000.00000 46 A30 0.05774 0.00768 0.000001000.00000 47 D1 0.10214 0.09983 0.000001000.00000 48 D2 0.09521 0.09968 0.000001000.00000 49 D3 -0.00909 -0.01761 0.000001000.00000 50 D4 -0.01602 -0.01776 0.000001000.00000 51 D5 0.06992 -0.01634 0.000001000.00000 52 D6 0.06298 -0.01649 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02277 -0.24216 0.000001000.00000 55 D9 0.08879 0.04307 0.000001000.00000 56 D10 -0.08879 -0.04307 0.000001000.00000 57 D11 -0.06602 -0.28524 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02277 0.24216 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.06602 0.28524 0.000001000.00000 62 D16 0.24106 0.17106 0.000001000.00000 63 D17 0.01168 -0.00446 0.000001000.00000 64 D18 0.00337 -0.01069 0.000001000.00000 65 D19 0.24807 0.17121 0.000001000.00000 66 D20 0.01870 -0.00430 0.000001000.00000 67 D21 0.01039 -0.01053 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.18516 0.13216 0.000001000.00000 70 D24 0.25693 0.19679 0.000001000.00000 71 D25 -0.25693 -0.19679 0.000001000.00000 72 D26 -0.07177 -0.06462 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.18516 -0.13216 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07177 0.06462 0.000001000.00000 77 D31 -0.24106 -0.17106 0.000001000.00000 78 D32 -0.24807 -0.17121 0.000001000.00000 79 D33 -0.00337 0.01069 0.000001000.00000 80 D34 -0.01039 0.01053 0.000001000.00000 81 D35 -0.01168 0.00446 0.000001000.00000 82 D36 -0.01870 0.00430 0.000001000.00000 83 D37 -0.10214 -0.09983 0.000001000.00000 84 D38 -0.06992 0.01634 0.000001000.00000 85 D39 0.00909 0.01761 0.000001000.00000 86 D40 -0.09521 -0.09968 0.000001000.00000 87 D41 -0.06298 0.01649 0.000001000.00000 88 D42 0.01602 0.01776 0.000001000.00000 RFO step: Lambda0=3.170684796D-06 Lambda=-1.59474046D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00675087 RMS(Int)= 0.00001925 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00000861 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000861 ClnCor: largest displacement from symmetrization is 6.32D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61535 0.00019 0.00000 0.00015 0.00015 2.61550 R2 6.74198 0.00001 0.00000 -0.00697 -0.00697 6.73502 R3 2.01794 -0.00005 0.00000 -0.00032 -0.00032 2.01762 R4 2.02736 0.00001 0.00000 0.00005 0.00005 2.02741 R5 2.57261 0.00001 0.00000 -0.00042 -0.00042 2.57219 R6 2.03304 -0.00006 0.00000 -0.00027 -0.00027 2.03278 R7 12.50939 -0.00019 0.00000 -0.03452 -0.03452 12.47487 R8 2.02455 0.00000 0.00000 0.00001 0.00001 2.02456 R9 2.02809 0.00001 0.00000 -0.00002 -0.00002 2.02807 R10 2.57261 0.00001 0.00000 -0.00042 -0.00042 2.57219 R11 2.02809 0.00001 0.00000 -0.00002 -0.00002 2.02807 R12 2.02455 0.00000 0.00000 0.00001 0.00001 2.02456 R13 2.61535 0.00019 0.00000 0.00015 0.00015 2.61550 R14 2.03304 -0.00006 0.00000 -0.00027 -0.00027 2.03278 R15 2.02736 0.00001 0.00000 0.00005 0.00005 2.02741 R16 2.01794 -0.00005 0.00000 -0.00032 -0.00032 2.01762 A1 1.35718 -0.00013 0.00000 -0.00612 -0.00611 1.35107 A2 2.10655 -0.00004 0.00000 0.00046 0.00046 2.10701 A3 2.11558 -0.00005 0.00000 -0.00072 -0.00070 2.11489 A4 0.91354 -0.00001 0.00000 0.00724 0.00722 0.92076 A5 2.59432 0.00033 0.00000 0.00520 0.00519 2.59951 A6 2.05897 0.00009 0.00000 0.00000 -0.00003 2.05894 A7 2.19528 -0.00011 0.00000 -0.00113 -0.00113 2.19415 A8 2.03233 0.00010 0.00000 0.00075 0.00075 2.03308 A9 2.05558 0.00002 0.00000 0.00038 0.00038 2.05596 A10 0.23810 -0.00010 0.00000 0.00029 0.00028 0.23838 A11 2.11932 -0.00003 0.00000 -0.00016 -0.00016 2.11916 A12 2.12023 0.00004 0.00000 0.00020 0.00021 2.12043 A13 2.05841 0.00001 0.00000 -0.00124 -0.00124 2.05717 A14 2.15083 0.00005 0.00000 0.00187 0.00187 2.15271 A15 2.04358 -0.00001 0.00000 -0.00007 -0.00007 2.04351 A16 0.23810 -0.00010 0.00000 0.00029 0.00028 0.23838 A17 2.15083 0.00005 0.00000 0.00187 0.00187 2.15271 A18 2.05841 0.00001 0.00000 -0.00124 -0.00124 2.05717 A19 2.12023 0.00004 0.00000 0.00020 0.00021 2.12043 A20 2.11932 -0.00003 0.00000 -0.00016 -0.00016 2.11916 A21 2.04358 -0.00001 0.00000 -0.00007 -0.00007 2.04351 A22 2.19528 -0.00011 0.00000 -0.00113 -0.00113 2.19415 A23 2.05558 0.00002 0.00000 0.00038 0.00038 2.05596 A24 2.03233 0.00010 0.00000 0.00075 0.00075 2.03308 A25 1.35718 -0.00013 0.00000 -0.00612 -0.00611 1.35107 A26 2.59432 0.00033 0.00000 0.00520 0.00519 2.59951 A27 0.91354 -0.00001 0.00000 0.00724 0.00722 0.92076 A28 2.11558 -0.00005 0.00000 -0.00072 -0.00070 2.11489 A29 2.10655 -0.00004 0.00000 0.00046 0.00046 2.10701 A30 2.05897 0.00009 0.00000 0.00000 -0.00003 2.05894 D1 2.68118 0.00020 0.00000 -0.00007 -0.00005 2.68113 D2 -0.46027 0.00019 0.00000 -0.00106 -0.00104 -0.46131 D3 -3.05831 0.00005 0.00000 0.00325 0.00325 -3.05506 D4 0.08342 0.00004 0.00000 0.00226 0.00226 0.08568 D5 0.01246 -0.00009 0.00000 -0.00112 -0.00114 0.01132 D6 -3.12900 -0.00010 0.00000 -0.00211 -0.00213 -3.13113 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.84585 0.00001 0.00000 0.00779 0.00781 0.85366 D9 -0.59665 0.00015 0.00000 0.00025 0.00025 -0.59640 D10 0.59665 -0.00015 0.00000 -0.00025 -0.00025 0.59640 D11 -1.69909 -0.00015 0.00000 0.00754 0.00756 -1.69153 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.84585 -0.00001 0.00000 -0.00779 -0.00781 -0.85366 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.69909 0.00015 0.00000 -0.00754 -0.00756 1.69153 D16 -1.69556 -0.00001 0.00000 -0.00534 -0.00534 -1.70090 D17 -3.07543 -0.00004 0.00000 -0.00087 -0.00087 -3.07630 D18 0.07841 0.00005 0.00000 0.00170 0.00170 0.08011 D19 1.44589 0.00000 0.00000 -0.00434 -0.00434 1.44155 D20 0.06602 -0.00003 0.00000 0.00013 0.00013 0.06615 D21 -3.06332 0.00005 0.00000 0.00270 0.00270 -3.06062 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.62350 -0.00011 0.00000 -0.00664 -0.00665 -1.63015 D24 1.24789 0.00009 0.00000 -0.00426 -0.00426 1.24363 D25 -1.24789 -0.00009 0.00000 0.00426 0.00426 -1.24363 D26 0.27020 -0.00019 0.00000 -0.00238 -0.00239 0.26782 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.62350 0.00011 0.00000 0.00664 0.00665 1.63015 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.27020 0.00019 0.00000 0.00238 0.00239 -0.26782 D31 1.69556 0.00001 0.00000 0.00534 0.00534 1.70090 D32 -1.44589 0.00000 0.00000 0.00434 0.00434 -1.44155 D33 -0.07841 -0.00005 0.00000 -0.00170 -0.00170 -0.08011 D34 3.06332 -0.00005 0.00000 -0.00270 -0.00270 3.06062 D35 3.07543 0.00004 0.00000 0.00087 0.00087 3.07630 D36 -0.06602 0.00003 0.00000 -0.00013 -0.00013 -0.06615 D37 -2.68118 -0.00020 0.00000 0.00007 0.00005 -2.68113 D38 -0.01246 0.00009 0.00000 0.00112 0.00114 -0.01132 D39 3.05831 -0.00005 0.00000 -0.00325 -0.00325 3.05506 D40 0.46027 -0.00019 0.00000 0.00106 0.00104 0.46131 D41 3.12900 0.00010 0.00000 0.00211 0.00213 3.13113 D42 -0.08342 -0.00004 0.00000 -0.00226 -0.00226 -0.08568 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.014685 0.001800 NO RMS Displacement 0.006755 0.001200 NO Predicted change in Energy=-6.409968D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.127741 -0.037308 2.276214 2 6 0 -7.465158 1.081735 2.749874 3 6 0 -8.054307 2.194076 3.267867 4 6 0 -5.148955 -2.336749 -0.554335 5 6 0 -5.738104 -1.224408 -0.036342 6 6 0 -5.075521 -0.105365 0.437318 7 1 0 -7.583938 -0.899388 1.958359 8 1 0 -6.390815 1.059916 2.700432 9 1 0 -6.812446 -1.202588 0.013100 10 1 0 -4.004059 -0.050850 0.432485 11 1 0 -5.619324 0.756716 0.755173 12 1 0 -9.199203 -0.091822 2.281047 13 1 0 -7.476264 3.047194 3.560869 14 1 0 -9.116161 2.250020 3.413164 15 1 0 -4.087101 -2.392693 -0.699632 16 1 0 -5.726997 -3.189866 -0.847337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384062 0.000000 3 C 2.442917 1.361145 0.000000 4 C 4.708779 5.288537 6.601415 0.000000 5 C 3.530932 4.007992 5.288537 1.361145 0.000000 6 C 3.564017 3.530932 4.708779 2.442917 1.384062 7 H 1.067678 2.136692 3.391988 3.782695 2.737073 8 H 2.097801 1.075700 2.091771 4.865497 3.624100 9 H 2.865234 3.624100 4.865497 2.091771 1.075700 10 H 4.517108 4.316508 5.429879 2.740426 2.145681 11 H 3.039111 2.737073 3.782695 3.391988 2.136692 12 H 1.072859 2.145681 2.740426 5.429879 4.316508 13 H 3.404249 2.126232 1.071351 7.165062 5.848735 14 H 2.738887 2.128534 1.073208 7.246946 5.948278 15 H 5.543489 5.948278 7.246946 1.073208 2.128534 16 H 5.045668 5.848735 7.165062 1.071351 2.126232 6 7 8 9 10 6 C 0.000000 7 H 3.039111 0.000000 8 H 2.865234 2.411034 0.000000 9 H 2.097801 2.114513 3.538143 0.000000 10 H 1.072859 3.982943 3.474765 3.064217 0.000000 11 H 1.067678 2.837260 2.114513 2.411034 1.834495 12 H 4.517108 1.834495 3.064217 3.474765 5.514379 13 H 5.045668 4.260885 2.422359 5.575658 5.607216 14 H 5.543489 3.792485 3.058078 5.365449 6.349176 15 H 2.738887 4.639261 5.365449 3.058078 2.602463 16 H 3.404249 4.070190 5.575658 2.422359 3.802615 11 12 13 14 15 11 H 0.000000 12 H 3.982943 0.000000 13 H 4.070190 3.802615 0.000000 14 H 4.639261 2.602463 1.829361 0.000000 15 H 3.792485 6.349176 7.696146 7.985069 0.000000 16 H 4.260885 5.607216 7.835377 7.696146 1.829361 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526110 0.034028 0.919448 2 6 0 -0.863527 1.153071 1.393108 3 6 0 -1.452676 2.265412 1.911101 4 6 0 1.452676 -2.265412 -1.911101 5 6 0 0.863527 -1.153071 -1.393108 6 6 0 1.526110 -0.034028 -0.919448 7 1 0 -0.982307 -0.828052 0.601593 8 1 0 0.210815 1.131252 1.343666 9 1 0 -0.210815 -1.131252 -1.343666 10 1 0 2.597572 0.020486 -0.924281 11 1 0 0.982307 0.828052 -0.601593 12 1 0 -2.597572 -0.020486 0.924281 13 1 0 -0.874634 3.118530 2.204103 14 1 0 -2.514530 2.321357 2.056398 15 1 0 2.514530 -2.321357 -2.056398 16 1 0 0.874634 -3.118530 -2.204103 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1757809 1.0724157 0.9731592 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 194.8062206822 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.463482946 A.U. after 9 cycles Convg = 0.4988D-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 -0.000281506 -0.000063057 -0.000170835 2 6 0.000011648 -0.000019777 -0.000094756 3 6 0.000006598 0.000234944 -0.000240789 4 6 -0.000006598 -0.000234944 0.000240789 5 6 -0.000011648 0.000019777 0.000094756 6 6 0.000281506 0.000063057 0.000170835 7 1 -0.000034308 0.000003778 -0.000075778 8 1 -0.000016118 0.000027506 -0.000085290 9 1 0.000016118 -0.000027506 0.000085290 10 1 0.000001476 0.000054775 -0.000151007 11 1 0.000034308 -0.000003778 0.000075778 12 1 -0.000001476 -0.000054775 0.000151007 13 1 0.000038475 -0.000047197 0.000123525 14 1 0.000004687 -0.000080417 0.000170093 15 1 -0.000004687 0.000080417 -0.000170093 16 1 -0.000038475 0.000047197 -0.000123525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281506 RMS 0.000117358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202807 RMS 0.000071047 Search for a saddle point. Step number 64 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 59 60 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00283 0.00331 0.00709 0.00734 0.00844 Eigenvalues --- 0.01074 0.01365 0.01744 0.01770 0.01977 Eigenvalues --- 0.02027 0.02134 0.02162 0.02822 0.04195 Eigenvalues --- 0.05360 0.06158 0.07613 0.08972 0.13738 Eigenvalues --- 0.14064 0.14587 0.15363 0.15615 0.15743 Eigenvalues --- 0.16000 0.16086 0.19233 0.34386 0.34433 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34472 0.34595 0.34690 0.38425 0.45217 Eigenvalues --- 0.45605 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D15 D11 D13 1 0.44331 -0.35035 0.26184 -0.26184 0.23468 D8 D24 D25 D31 D16 1 -0.23468 0.20578 -0.20578 -0.19453 0.19453 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05876 0.00175 -0.00005 -0.00283 2 R2 -0.56014 -0.35035 0.00000 0.00331 3 R3 0.00477 -0.00270 -0.00016 0.00709 4 R4 0.00369 0.00015 0.00000 0.00734 5 R5 0.02932 -0.00699 0.00003 0.00844 6 R6 0.00190 -0.00206 0.00000 0.01074 7 R7 0.23611 0.44331 0.00000 0.01365 8 R8 0.00081 -0.00028 -0.00011 0.01744 9 R9 0.00105 -0.00008 0.00000 0.01770 10 R10 0.02932 -0.00699 -0.00009 0.01977 11 R11 0.00105 -0.00008 0.00000 0.02027 12 R12 0.00081 -0.00028 0.00000 0.02134 13 R13 0.05876 0.00175 -0.00010 0.02162 14 R14 0.00190 -0.00206 -0.00009 0.02822 15 R15 0.00369 0.00015 0.00001 0.04195 16 R16 0.00477 -0.00270 0.00039 0.05360 17 A1 0.08329 0.12927 0.00000 0.06158 18 A2 0.03994 -0.00043 0.00028 0.07613 19 A3 -0.09312 -0.00606 0.00000 0.08972 20 A4 -0.09946 -0.16177 -0.00013 0.13738 21 A5 0.01707 -0.00979 0.00000 0.14064 22 A6 0.05797 0.00655 -0.00005 0.14587 23 A7 -0.01897 0.00660 0.00000 0.15363 24 A8 0.00606 0.00267 -0.00003 0.15615 25 A9 0.01291 -0.00927 0.00000 0.15743 26 A10 -0.07812 -0.06031 0.00000 0.16000 27 A11 -0.01397 0.00357 -0.00003 0.16086 28 A12 0.00952 -0.00422 0.00000 0.19233 29 A13 0.06279 0.06522 0.00002 0.34386 30 A14 -0.05146 -0.05700 0.00000 0.34433 31 A15 0.00455 0.00089 0.00000 0.34437 32 A16 -0.07812 -0.06031 0.00000 0.34437 33 A17 -0.05146 -0.05700 -0.00001 0.34438 34 A18 0.06279 0.06522 0.00000 0.34441 35 A19 0.00952 -0.00422 0.00000 0.34441 36 A20 -0.01397 0.00357 0.00003 0.34472 37 A21 0.00455 0.00089 0.00000 0.34595 38 A22 -0.01897 0.00660 -0.00001 0.34690 39 A23 0.01291 -0.00927 0.00029 0.38425 40 A24 0.00606 0.00267 0.00000 0.45217 41 A25 0.08329 0.12927 0.00020 0.45605 42 A26 0.01707 -0.00979 0.00000 0.47172 43 A27 -0.09946 -0.16177 0.000001000.00000 44 A28 -0.09312 -0.00606 0.000001000.00000 45 A29 0.03994 -0.00043 0.000001000.00000 46 A30 0.05797 0.00655 0.000001000.00000 47 D1 0.10243 0.08138 0.000001000.00000 48 D2 0.09561 0.08191 0.000001000.00000 49 D3 -0.00943 -0.01804 0.000001000.00000 50 D4 -0.01625 -0.01751 0.000001000.00000 51 D5 0.06947 -0.01661 0.000001000.00000 52 D6 0.06265 -0.01607 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02302 -0.23468 0.000001000.00000 55 D9 0.08948 0.02716 0.000001000.00000 56 D10 -0.08948 -0.02716 0.000001000.00000 57 D11 -0.06646 -0.26184 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02302 0.23468 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.06646 0.26184 0.000001000.00000 62 D16 0.24071 0.19453 0.000001000.00000 63 D17 0.01191 0.00493 0.000001000.00000 64 D18 0.00323 -0.01491 0.000001000.00000 65 D19 0.24761 0.19398 0.000001000.00000 66 D20 0.01881 0.00438 0.000001000.00000 67 D21 0.01013 -0.01545 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.18480 0.16444 0.000001000.00000 70 D24 0.25641 0.20578 0.000001000.00000 71 D25 -0.25641 -0.20578 0.000001000.00000 72 D26 -0.07162 -0.04134 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.18480 -0.16444 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07162 0.04134 0.000001000.00000 77 D31 -0.24071 -0.19453 0.000001000.00000 78 D32 -0.24761 -0.19398 0.000001000.00000 79 D33 -0.00323 0.01491 0.000001000.00000 80 D34 -0.01013 0.01545 0.000001000.00000 81 D35 -0.01191 -0.00493 0.000001000.00000 82 D36 -0.01881 -0.00438 0.000001000.00000 83 D37 -0.10243 -0.08138 0.000001000.00000 84 D38 -0.06947 0.01661 0.000001000.00000 85 D39 0.00943 0.01804 0.000001000.00000 86 D40 -0.09561 -0.08191 0.000001000.00000 87 D41 -0.06265 0.01607 0.000001000.00000 88 D42 0.01625 0.01751 0.000001000.00000 RFO step: Lambda0=8.818299678D-07 Lambda=-9.98488497D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00442849 RMS(Int)= 0.00001569 Iteration 2 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000759 ClnCor: largest displacement from symmetrization is 2.10D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61550 0.00018 0.00000 0.00025 0.00026 2.61576 R2 6.73502 0.00008 0.00000 -0.01650 -0.01648 6.71853 R3 2.01762 0.00000 0.00000 -0.00022 -0.00022 2.01740 R4 2.02741 0.00000 0.00000 0.00002 0.00002 2.02743 R5 2.57219 0.00011 0.00000 -0.00032 -0.00031 2.57188 R6 2.03278 -0.00001 0.00000 -0.00021 -0.00021 2.03257 R7 12.47487 -0.00003 0.00000 0.00129 0.00128 12.47614 R8 2.02456 0.00002 0.00000 0.00007 0.00007 2.02463 R9 2.02807 0.00001 0.00000 -0.00002 -0.00002 2.02805 R10 2.57219 0.00011 0.00000 -0.00032 -0.00031 2.57188 R11 2.02807 0.00001 0.00000 -0.00002 -0.00002 2.02805 R12 2.02456 0.00002 0.00000 0.00007 0.00007 2.02463 R13 2.61550 0.00018 0.00000 0.00025 0.00026 2.61576 R14 2.03278 -0.00001 0.00000 -0.00021 -0.00021 2.03257 R15 2.02741 0.00000 0.00000 0.00002 0.00002 2.02743 R16 2.01762 0.00000 0.00000 -0.00022 -0.00022 2.01740 A1 1.35107 -0.00013 0.00000 0.00133 0.00133 1.35240 A2 2.10701 -0.00004 0.00000 -0.00004 -0.00004 2.10696 A3 2.11489 0.00000 0.00000 -0.00026 -0.00028 2.11461 A4 0.92076 0.00002 0.00000 -0.00326 -0.00326 0.91750 A5 2.59951 0.00020 0.00000 0.00378 0.00377 2.60329 A6 2.05894 0.00004 0.00000 0.00016 0.00018 2.05911 A7 2.19415 -0.00008 0.00000 0.00044 0.00045 2.19459 A8 2.03308 0.00003 0.00000 -0.00002 -0.00003 2.03305 A9 2.05596 0.00005 0.00000 -0.00041 -0.00042 2.05554 A10 0.23838 -0.00006 0.00000 -0.00388 -0.00387 0.23451 A11 2.11916 -0.00001 0.00000 0.00007 0.00007 2.11923 A12 2.12043 0.00002 0.00000 -0.00015 -0.00014 2.12029 A13 2.05717 0.00001 0.00000 0.00143 0.00142 2.05859 A14 2.15271 0.00003 0.00000 0.00019 0.00018 2.15288 A15 2.04351 -0.00001 0.00000 0.00004 0.00003 2.04354 A16 0.23838 -0.00006 0.00000 -0.00388 -0.00387 0.23451 A17 2.15271 0.00003 0.00000 0.00019 0.00018 2.15288 A18 2.05717 0.00001 0.00000 0.00143 0.00142 2.05859 A19 2.12043 0.00002 0.00000 -0.00015 -0.00014 2.12029 A20 2.11916 -0.00001 0.00000 0.00007 0.00007 2.11923 A21 2.04351 -0.00001 0.00000 0.00004 0.00003 2.04354 A22 2.19415 -0.00008 0.00000 0.00044 0.00045 2.19459 A23 2.05596 0.00005 0.00000 -0.00041 -0.00042 2.05554 A24 2.03308 0.00003 0.00000 -0.00002 -0.00003 2.03305 A25 1.35107 -0.00013 0.00000 0.00133 0.00133 1.35240 A26 2.59951 0.00020 0.00000 0.00378 0.00377 2.60329 A27 0.92076 0.00002 0.00000 -0.00326 -0.00326 0.91750 A28 2.11489 0.00000 0.00000 -0.00026 -0.00028 2.11461 A29 2.10701 -0.00004 0.00000 -0.00004 -0.00004 2.10696 A30 2.05894 0.00004 0.00000 0.00016 0.00018 2.05911 D1 2.68113 0.00012 0.00000 0.00686 0.00686 2.68799 D2 -0.46131 0.00013 0.00000 0.00557 0.00557 -0.45574 D3 -3.05506 0.00002 0.00000 0.00298 0.00299 -3.05207 D4 0.08568 0.00002 0.00000 0.00169 0.00169 0.08737 D5 0.01132 -0.00004 0.00000 0.00071 0.00072 0.01203 D6 -3.13113 -0.00004 0.00000 -0.00058 -0.00058 -3.13171 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.85366 0.00002 0.00000 -0.00645 -0.00646 0.84720 D9 -0.59640 0.00011 0.00000 0.00262 0.00263 -0.59377 D10 0.59640 -0.00011 0.00000 -0.00262 -0.00263 0.59377 D11 -1.69153 -0.00009 0.00000 -0.00908 -0.00909 -1.70062 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.85366 -0.00002 0.00000 0.00645 0.00646 -0.84720 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.69153 0.00009 0.00000 0.00908 0.00909 1.70062 D16 -1.70090 -0.00004 0.00000 -0.00102 -0.00102 -1.70193 D17 -3.07630 -0.00004 0.00000 -0.00152 -0.00152 -3.07782 D18 0.08011 0.00004 0.00000 0.00135 0.00135 0.08145 D19 1.44155 -0.00005 0.00000 0.00029 0.00029 1.44184 D20 0.06615 -0.00004 0.00000 -0.00021 -0.00021 0.06594 D21 -3.06062 0.00003 0.00000 0.00265 0.00266 -3.05797 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.63015 -0.00011 0.00000 -0.00492 -0.00492 -1.63506 D24 1.24363 0.00003 0.00000 0.00238 0.00238 1.24601 D25 -1.24363 -0.00003 0.00000 -0.00238 -0.00238 -1.24601 D26 0.26782 -0.00014 0.00000 -0.00730 -0.00730 0.26052 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.63015 0.00011 0.00000 0.00492 0.00492 1.63506 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.26782 0.00014 0.00000 0.00730 0.00730 -0.26052 D31 1.70090 0.00004 0.00000 0.00102 0.00102 1.70193 D32 -1.44155 0.00005 0.00000 -0.00029 -0.00029 -1.44184 D33 -0.08011 -0.00004 0.00000 -0.00135 -0.00135 -0.08145 D34 3.06062 -0.00003 0.00000 -0.00265 -0.00266 3.05797 D35 3.07630 0.00004 0.00000 0.00152 0.00152 3.07782 D36 -0.06615 0.00004 0.00000 0.00021 0.00021 -0.06594 D37 -2.68113 -0.00012 0.00000 -0.00686 -0.00686 -2.68799 D38 -0.01132 0.00004 0.00000 -0.00071 -0.00072 -0.01203 D39 3.05506 -0.00002 0.00000 -0.00298 -0.00299 3.05207 D40 0.46131 -0.00013 0.00000 -0.00557 -0.00557 0.45574 D41 3.13113 0.00004 0.00000 0.00058 0.00058 3.13171 D42 -0.08568 -0.00002 0.00000 -0.00169 -0.00169 -0.08737 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.012106 0.001800 NO RMS Displacement 0.004431 0.001200 NO Predicted change in Energy=-4.569313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.125603 -0.035003 2.271216 2 6 0 -7.464401 1.084697 2.745652 3 6 0 -8.054217 2.194359 3.268185 4 6 0 -5.149045 -2.337031 -0.554653 5 6 0 -5.738860 -1.227369 -0.032120 6 6 0 -5.077659 -0.107669 0.442316 7 1 0 -7.580679 -0.895797 1.952188 8 1 0 -6.390227 1.065238 2.694026 9 1 0 -6.813035 -1.207910 0.019506 10 1 0 -4.006318 -0.050918 0.434843 11 1 0 -5.622582 0.753124 0.761344 12 1 0 -9.196944 -0.091754 2.278689 13 1 0 -7.476996 3.047554 3.562709 14 1 0 -9.115583 2.247034 3.418110 15 1 0 -4.087679 -2.389706 -0.704578 16 1 0 -5.726266 -3.190226 -0.849177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384198 0.000000 3 C 2.443174 1.360982 0.000000 4 C 4.705822 5.287826 6.602091 0.000000 5 C 3.524717 4.004892 5.287826 1.360982 0.000000 6 C 3.555294 3.524717 4.705822 2.443174 1.384198 7 H 1.067561 2.136694 3.391924 3.778129 2.727585 8 H 2.097815 1.075590 2.091276 4.865170 3.621077 9 H 2.858101 3.621077 4.865170 2.091276 1.075590 10 H 4.510102 4.311357 5.427207 2.740664 2.145645 11 H 3.027535 2.727585 3.778129 3.391924 2.136694 12 H 1.072869 2.145645 2.740664 5.427207 4.311357 13 H 3.404527 2.126158 1.071387 7.166992 5.849690 14 H 2.739182 2.128293 1.073197 7.247753 5.947926 15 H 5.541192 5.947926 7.247753 1.073197 2.128293 16 H 5.044710 5.849690 7.166992 1.071387 2.126158 6 7 8 9 10 6 C 0.000000 7 H 3.027535 0.000000 8 H 2.858101 2.411049 0.000000 9 H 2.097815 2.102844 3.535396 0.000000 10 H 1.072869 3.973942 3.468823 3.064114 0.000000 11 H 1.067561 2.823331 2.102844 2.411049 1.834502 12 H 4.510102 1.834502 3.064114 3.468823 5.508541 13 H 5.044710 4.260815 2.421829 5.577106 5.606218 14 H 5.541192 3.792392 3.057533 5.365527 6.347051 15 H 2.739182 4.635863 5.365527 3.057533 2.602850 16 H 3.404527 4.068280 5.577106 2.421829 3.802917 11 12 13 14 15 11 H 0.000000 12 H 3.973942 0.000000 13 H 4.068280 3.802917 0.000000 14 H 4.635863 2.602850 1.829401 0.000000 15 H 3.792392 6.347051 7.698117 7.985972 0.000000 16 H 4.260815 5.606218 7.838348 7.698117 1.829401 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523972 0.036333 0.914450 2 6 0 -0.862770 1.156033 1.388886 3 6 0 -1.452586 2.265695 1.911419 4 6 0 1.452586 -2.265695 -1.911419 5 6 0 0.862770 -1.156033 -1.388886 6 6 0 1.523972 -0.036333 -0.914450 7 1 0 -0.979049 -0.824461 0.595422 8 1 0 0.211404 1.136574 1.337260 9 1 0 -0.211404 -1.136574 -1.337260 10 1 0 2.595313 0.020418 -0.921923 11 1 0 0.979049 0.824461 -0.595422 12 1 0 -2.595313 -0.020418 0.921923 13 1 0 -0.875365 3.118890 2.205943 14 1 0 -2.513952 2.318370 2.061344 15 1 0 2.513952 -2.318370 -2.061344 16 1 0 0.875365 -3.118890 -2.205943 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2221668 1.0731766 0.9739609 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 194.8838105443 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.463490041 A.U. after 9 cycles Convg = 0.8953D-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 -0.000277084 0.000028628 -0.000098799 2 6 0.000045595 -0.000003239 -0.000008694 3 6 -0.000072765 0.000175422 -0.000086592 4 6 0.000072765 -0.000175422 0.000086592 5 6 -0.000045595 0.000003239 0.000008694 6 6 0.000277084 -0.000028628 0.000098799 7 1 -0.000029537 0.000020781 -0.000075419 8 1 0.000025783 0.000012841 -0.000075538 9 1 -0.000025783 -0.000012841 0.000075538 10 1 -0.000001048 0.000065067 -0.000134136 11 1 0.000029537 -0.000020781 0.000075419 12 1 0.000001048 -0.000065067 0.000134136 13 1 0.000020053 -0.000051703 0.000057113 14 1 -0.000017864 -0.000020563 0.000098438 15 1 0.000017864 0.000020563 -0.000098438 16 1 -0.000020053 0.000051703 -0.000057113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277084 RMS 0.000087942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162151 RMS 0.000053975 Search for a saddle point. Step number 65 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00297 0.00330 0.00471 0.00731 0.00988 Eigenvalues --- 0.01067 0.01352 0.01664 0.01745 0.01923 Eigenvalues --- 0.02017 0.02116 0.02134 0.02791 0.04186 Eigenvalues --- 0.04853 0.06153 0.07461 0.09033 0.13717 Eigenvalues --- 0.14082 0.14594 0.15384 0.15624 0.15752 Eigenvalues --- 0.16000 0.16086 0.19265 0.34386 0.34433 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34470 0.34595 0.34690 0.38314 0.45217 Eigenvalues --- 0.45574 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D15 D11 D13 1 0.47038 -0.31166 0.28746 -0.28746 0.24418 D8 D24 D25 D16 D31 1 -0.24418 0.19258 -0.19258 0.17471 -0.17471 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05873 0.00239 0.00005 -0.00297 2 R2 -0.55878 -0.31166 0.00000 0.00330 3 R3 0.00479 -0.00301 -0.00019 0.00471 4 R4 0.00370 0.00010 0.00000 0.00731 5 R5 0.03023 -0.00640 -0.00002 0.00988 6 R6 0.00192 -0.00138 0.00000 0.01067 7 R7 0.23489 0.47038 0.00000 0.01352 8 R8 0.00081 -0.00084 -0.00007 0.01664 9 R9 0.00106 0.00054 0.00000 0.01745 10 R10 0.03023 -0.00640 -0.00008 0.01923 11 R11 0.00106 0.00054 0.00000 0.02017 12 R12 0.00081 -0.00084 -0.00005 0.02116 13 R13 0.05873 0.00239 0.00000 0.02134 14 R14 0.00192 -0.00138 -0.00008 0.02791 15 R15 0.00370 0.00010 -0.00001 0.04186 16 R16 0.00479 -0.00301 0.00032 0.04853 17 A1 0.08319 0.12574 0.00000 0.06153 18 A2 0.03999 0.00066 0.00020 0.07461 19 A3 -0.09313 -0.01036 0.00000 0.09033 20 A4 -0.09886 -0.16681 -0.00011 0.13717 21 A5 0.01638 0.00972 0.00000 0.14082 22 A6 0.05812 0.00940 -0.00001 0.14594 23 A7 -0.01739 0.00404 0.00000 0.15384 24 A8 0.00526 0.00342 -0.00002 0.15624 25 A9 0.01213 -0.00745 0.00000 0.15752 26 A10 -0.07749 -0.06793 0.00000 0.16000 27 A11 -0.01341 0.00205 -0.00004 0.16086 28 A12 0.00914 -0.00221 0.00000 0.19265 29 A13 0.06232 0.06118 -0.00003 0.34386 30 A14 -0.05139 -0.05028 -0.00001 0.34433 31 A15 0.00439 0.00043 0.00000 0.34437 32 A16 -0.07749 -0.06793 0.00000 0.34437 33 A17 -0.05139 -0.05028 0.00001 0.34438 34 A18 0.06232 0.06118 0.00000 0.34441 35 A19 0.00914 -0.00221 0.00000 0.34441 36 A20 -0.01341 0.00205 0.00003 0.34470 37 A21 0.00439 0.00043 0.00000 0.34595 38 A22 -0.01739 0.00404 0.00005 0.34690 39 A23 0.01213 -0.00745 0.00018 0.38314 40 A24 0.00526 0.00342 0.00000 0.45217 41 A25 0.08319 0.12574 0.00009 0.45574 42 A26 0.01638 0.00972 0.00000 0.47172 43 A27 -0.09886 -0.16681 0.000001000.00000 44 A28 -0.09313 -0.01036 0.000001000.00000 45 A29 0.03999 0.00066 0.000001000.00000 46 A30 0.05812 0.00940 0.000001000.00000 47 D1 0.10186 0.09999 0.000001000.00000 48 D2 0.09510 0.10272 0.000001000.00000 49 D3 -0.00944 -0.01555 0.000001000.00000 50 D4 -0.01621 -0.01282 0.000001000.00000 51 D5 0.07021 -0.01974 0.000001000.00000 52 D6 0.06344 -0.01701 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02349 -0.24418 0.000001000.00000 55 D9 0.08943 0.04327 0.000001000.00000 56 D10 -0.08943 -0.04327 0.000001000.00000 57 D11 -0.06594 -0.28746 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02349 0.24418 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.06594 0.28746 0.000001000.00000 62 D16 0.24150 0.17471 0.000001000.00000 63 D17 0.01195 0.00432 0.000001000.00000 64 D18 0.00341 -0.01414 0.000001000.00000 65 D19 0.24835 0.17193 0.000001000.00000 66 D20 0.01881 0.00155 0.000001000.00000 67 D21 0.01027 -0.01691 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.18599 0.14019 0.000001000.00000 70 D24 0.25711 0.19258 0.000001000.00000 71 D25 -0.25711 -0.19258 0.000001000.00000 72 D26 -0.07112 -0.05239 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.18599 -0.14019 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07112 0.05239 0.000001000.00000 77 D31 -0.24150 -0.17471 0.000001000.00000 78 D32 -0.24835 -0.17193 0.000001000.00000 79 D33 -0.00341 0.01414 0.000001000.00000 80 D34 -0.01027 0.01691 0.000001000.00000 81 D35 -0.01195 -0.00432 0.000001000.00000 82 D36 -0.01881 -0.00155 0.000001000.00000 83 D37 -0.10186 -0.09999 0.000001000.00000 84 D38 -0.07021 0.01974 0.000001000.00000 85 D39 0.00944 0.01555 0.000001000.00000 86 D40 -0.09510 -0.10272 0.000001000.00000 87 D41 -0.06344 0.01701 0.000001000.00000 88 D42 0.01621 0.01282 0.000001000.00000 RFO step: Lambda0=8.160124668D-07 Lambda=-1.15591953D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00433173 RMS(Int)= 0.00002063 Iteration 2 RMS(Cart)= 0.00002444 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001125 ClnCor: largest displacement from symmetrization is 1.79D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61576 0.00009 0.00000 -0.00004 -0.00003 2.61573 R2 6.71853 0.00016 0.00000 0.00802 0.00801 6.72654 R3 2.01740 -0.00001 0.00000 -0.00012 -0.00012 2.01728 R4 2.02743 0.00000 0.00000 -0.00002 -0.00002 2.02740 R5 2.57188 0.00007 0.00000 -0.00007 -0.00007 2.57181 R6 2.03257 0.00003 0.00000 0.00010 0.00010 2.03267 R7 12.47614 0.00006 0.00000 -0.00090 -0.00090 12.47525 R8 2.02463 -0.00001 0.00000 -0.00004 -0.00004 2.02459 R9 2.02805 0.00003 0.00000 0.00006 0.00006 2.02810 R10 2.57188 0.00007 0.00000 -0.00007 -0.00007 2.57181 R11 2.02805 0.00003 0.00000 0.00006 0.00006 2.02810 R12 2.02463 -0.00001 0.00000 -0.00004 -0.00004 2.02459 R13 2.61576 0.00009 0.00000 -0.00004 -0.00003 2.61573 R14 2.03257 0.00003 0.00000 0.00010 0.00010 2.03267 R15 2.02743 0.00000 0.00000 -0.00002 -0.00002 2.02740 R16 2.01740 -0.00001 0.00000 -0.00012 -0.00012 2.01728 A1 1.35240 -0.00008 0.00000 -0.00271 -0.00269 1.34971 A2 2.10696 -0.00003 0.00000 -0.00020 -0.00020 2.10677 A3 2.11461 -0.00001 0.00000 -0.00016 -0.00017 2.11444 A4 0.91750 -0.00001 0.00000 0.00057 0.00057 0.91807 A5 2.60329 0.00016 0.00000 0.00511 0.00510 2.60839 A6 2.05911 0.00004 0.00000 0.00026 0.00026 2.05937 A7 2.19459 -0.00007 0.00000 0.00065 0.00061 2.19520 A8 2.03305 0.00002 0.00000 -0.00030 -0.00028 2.03276 A9 2.05554 0.00005 0.00000 -0.00035 -0.00033 2.05521 A10 0.23451 -0.00004 0.00000 -0.00287 -0.00285 0.23166 A11 2.11923 -0.00002 0.00000 -0.00038 -0.00040 2.11883 A12 2.12029 0.00003 0.00000 0.00039 0.00042 2.12070 A13 2.05859 -0.00001 0.00000 -0.00233 -0.00232 2.05627 A14 2.15288 0.00004 0.00000 0.00368 0.00365 2.15653 A15 2.04354 -0.00001 0.00000 -0.00005 -0.00005 2.04349 A16 0.23451 -0.00004 0.00000 -0.00287 -0.00285 0.23166 A17 2.15288 0.00004 0.00000 0.00368 0.00365 2.15653 A18 2.05859 -0.00001 0.00000 -0.00233 -0.00232 2.05627 A19 2.12029 0.00003 0.00000 0.00039 0.00042 2.12070 A20 2.11923 -0.00002 0.00000 -0.00038 -0.00040 2.11883 A21 2.04354 -0.00001 0.00000 -0.00005 -0.00005 2.04349 A22 2.19459 -0.00007 0.00000 0.00065 0.00061 2.19520 A23 2.05554 0.00005 0.00000 -0.00035 -0.00033 2.05521 A24 2.03305 0.00002 0.00000 -0.00030 -0.00028 2.03276 A25 1.35240 -0.00008 0.00000 -0.00271 -0.00269 1.34971 A26 2.60329 0.00016 0.00000 0.00511 0.00510 2.60839 A27 0.91750 -0.00001 0.00000 0.00057 0.00057 0.91807 A28 2.11461 -0.00001 0.00000 -0.00016 -0.00017 2.11444 A29 2.10696 -0.00003 0.00000 -0.00020 -0.00020 2.10677 A30 2.05911 0.00004 0.00000 0.00026 0.00026 2.05937 D1 2.68799 0.00009 0.00000 0.00704 0.00704 2.69503 D2 -0.45574 0.00011 0.00000 0.00605 0.00604 -0.44970 D3 -3.05207 0.00000 0.00000 0.00425 0.00425 -3.04782 D4 0.08737 0.00001 0.00000 0.00326 0.00326 0.09063 D5 0.01203 -0.00004 0.00000 0.00262 0.00262 0.01465 D6 -3.13171 -0.00003 0.00000 0.00163 0.00162 -3.13008 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.84720 0.00000 0.00000 -0.00016 -0.00016 0.84703 D9 -0.59377 0.00009 0.00000 0.00333 0.00333 -0.59045 D10 0.59377 -0.00009 0.00000 -0.00333 -0.00333 0.59045 D11 -1.70062 -0.00009 0.00000 -0.00349 -0.00349 -1.70411 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.84720 0.00000 0.00000 0.00016 0.00016 -0.84703 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.70062 0.00009 0.00000 0.00349 0.00349 1.70411 D16 -1.70193 -0.00002 0.00000 -0.01353 -0.01353 -1.71546 D17 -3.07782 -0.00001 0.00000 -0.00044 -0.00044 -3.07826 D18 0.08145 0.00002 0.00000 0.00148 0.00148 0.08293 D19 1.44184 -0.00003 0.00000 -0.01252 -0.01253 1.42931 D20 0.06594 -0.00002 0.00000 0.00057 0.00057 0.06651 D21 -3.05797 0.00001 0.00000 0.00249 0.00248 -3.05548 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.63506 -0.00005 0.00000 -0.01650 -0.01652 -1.65158 D24 1.24601 0.00002 0.00000 -0.01067 -0.01068 1.23533 D25 -1.24601 -0.00002 0.00000 0.01067 0.01068 -1.23533 D26 0.26052 -0.00008 0.00000 -0.00583 -0.00584 0.25468 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.63506 0.00005 0.00000 0.01650 0.01652 1.65158 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.26052 0.00008 0.00000 0.00583 0.00584 -0.25468 D31 1.70193 0.00002 0.00000 0.01353 0.01353 1.71546 D32 -1.44184 0.00003 0.00000 0.01252 0.01253 -1.42931 D33 -0.08145 -0.00002 0.00000 -0.00148 -0.00148 -0.08293 D34 3.05797 -0.00001 0.00000 -0.00249 -0.00248 3.05548 D35 3.07782 0.00001 0.00000 0.00044 0.00044 3.07826 D36 -0.06594 0.00002 0.00000 -0.00057 -0.00057 -0.06651 D37 -2.68799 -0.00009 0.00000 -0.00704 -0.00704 -2.69503 D38 -0.01203 0.00004 0.00000 -0.00262 -0.00262 -0.01465 D39 3.05207 0.00000 0.00000 -0.00425 -0.00425 3.04782 D40 0.45574 -0.00011 0.00000 -0.00605 -0.00604 0.44970 D41 3.13171 0.00003 0.00000 -0.00163 -0.00162 3.13008 D42 -0.08737 -0.00001 0.00000 -0.00326 -0.00326 -0.09063 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.017122 0.001800 NO RMS Displacement 0.004347 0.001200 NO Predicted change in Energy=-5.382952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.129335 -0.034764 2.269099 2 6 0 -7.466879 1.085099 2.741351 3 6 0 -8.054397 2.193898 3.268184 4 6 0 -5.148864 -2.336571 -0.554652 5 6 0 -5.736383 -1.227772 -0.027819 6 6 0 -5.073927 -0.107909 0.444433 7 1 0 -7.585159 -0.895946 1.950056 8 1 0 -6.392882 1.066137 2.684966 9 1 0 -6.810380 -1.208810 0.028566 10 1 0 -4.002626 -0.051179 0.433674 11 1 0 -5.618102 0.753273 0.763476 12 1 0 -9.200636 -0.091494 2.279858 13 1 0 -7.475629 3.046694 3.560747 14 1 0 -9.114797 2.245815 3.425259 15 1 0 -4.088465 -2.388488 -0.711727 16 1 0 -5.727633 -3.189367 -0.847215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384183 0.000000 3 C 2.443505 1.360943 0.000000 4 C 4.706920 5.286270 6.601617 0.000000 5 C 3.524957 4.001536 5.286270 1.360943 0.000000 6 C 3.559533 3.524957 4.706920 2.443505 1.384183 7 H 1.067497 2.136511 3.391870 3.779484 2.727650 8 H 2.097664 1.075643 2.091081 4.860157 3.612784 9 H 2.852721 3.612784 4.860157 2.091081 1.075643 10 H 4.516501 4.314806 5.430623 2.741107 2.145521 11 H 3.032192 2.727650 3.779484 3.391870 2.136511 12 H 1.072856 2.145521 2.741107 5.430623 4.314806 13 H 3.404565 2.125874 1.071367 7.164488 5.845840 14 H 2.740234 2.128527 1.073226 7.250281 5.950062 15 H 5.545626 5.950062 7.250281 1.073226 2.128527 16 H 5.042926 5.845840 7.164488 1.071367 2.125874 6 7 8 9 10 6 C 0.000000 7 H 3.032192 0.000000 8 H 2.852721 2.410682 0.000000 9 H 2.097664 2.095302 3.522235 0.000000 10 H 1.072856 3.980903 3.468434 3.063936 0.000000 11 H 1.067497 2.827934 2.095302 2.410682 1.834578 12 H 4.516501 1.834578 3.063936 3.468434 5.516278 13 H 5.042926 4.260368 2.421144 5.570293 5.606884 14 H 5.545626 3.792978 3.057531 5.364913 6.352956 15 H 2.740234 4.641082 5.364913 3.057531 2.604290 16 H 3.404565 4.066314 5.570293 2.421144 3.803229 11 12 13 14 15 11 H 0.000000 12 H 3.980903 0.000000 13 H 4.066314 3.803229 0.000000 14 H 4.641082 2.604290 1.829381 0.000000 15 H 3.792978 6.352956 7.698579 7.990959 0.000000 16 H 4.260368 5.606884 7.834161 7.698579 1.829381 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527704 0.036573 0.912333 2 6 0 -0.865248 1.156435 1.384585 3 6 0 -1.452766 2.265234 1.911418 4 6 0 1.452766 -2.265234 -1.911418 5 6 0 0.865248 -1.156435 -1.384585 6 6 0 1.527704 -0.036573 -0.912333 7 1 0 -0.983528 -0.824610 0.593290 8 1 0 0.208749 1.137473 1.328200 9 1 0 -0.208749 -1.137473 -1.328200 10 1 0 2.599005 0.020158 -0.923092 11 1 0 0.983528 0.824610 -0.593290 12 1 0 -2.599005 -0.020158 0.923092 13 1 0 -0.873998 3.118030 2.203981 14 1 0 -2.513166 2.317152 2.068493 15 1 0 2.513166 -2.317152 -2.068493 16 1 0 0.873998 -3.118030 -2.203981 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2114302 1.0735441 0.9737836 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 194.8829490455 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.463497768 A.U. after 9 cycles Convg = 0.5741D-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 -0.000223496 0.000042979 0.000012846 2 6 0.000140437 0.000003324 0.000024973 3 6 -0.000093068 0.000137098 -0.000039888 4 6 0.000093068 -0.000137098 0.000039888 5 6 -0.000140437 -0.000003324 -0.000024973 6 6 0.000223496 -0.000042979 -0.000012846 7 1 -0.000061505 -0.000011724 -0.000064974 8 1 -0.000011327 0.000003528 -0.000034008 9 1 0.000011327 -0.000003528 0.000034008 10 1 0.000005448 0.000078607 -0.000078066 11 1 0.000061505 0.000011724 0.000064974 12 1 -0.000005448 -0.000078607 0.000078066 13 1 0.000010692 -0.000015901 0.000050624 14 1 -0.000000347 -0.000020344 0.000018879 15 1 0.000000347 0.000020344 -0.000018879 16 1 -0.000010692 0.000015901 -0.000050624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223496 RMS 0.000072690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000194852 RMS 0.000039230 Search for a saddle point. Step number 66 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00288 0.00321 0.00330 0.00728 0.00916 Eigenvalues --- 0.01061 0.01340 0.01668 0.01726 0.01944 Eigenvalues --- 0.02008 0.02118 0.02134 0.02796 0.04185 Eigenvalues --- 0.04771 0.06192 0.07495 0.09041 0.13731 Eigenvalues --- 0.14110 0.14603 0.15404 0.15635 0.15760 Eigenvalues --- 0.16000 0.16087 0.19296 0.34387 0.34433 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34470 0.34595 0.34692 0.38301 0.45217 Eigenvalues --- 0.45573 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D15 D11 D13 1 0.46616 -0.32607 0.28056 -0.28056 0.24238 D8 D24 D25 D16 D31 1 -0.24238 0.19442 -0.19442 0.17794 -0.17794 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05865 0.00247 -0.00001 -0.00288 2 R2 -0.55811 -0.32607 0.00013 0.00321 3 R3 0.00477 -0.00282 0.00000 0.00330 4 R4 0.00367 0.00001 0.00000 0.00728 5 R5 0.03067 -0.00627 0.00006 0.00916 6 R6 0.00189 -0.00127 0.00000 0.01061 7 R7 0.23682 0.46616 0.00000 0.01340 8 R8 0.00079 -0.00067 -0.00007 0.01668 9 R9 0.00103 0.00053 0.00000 0.01726 10 R10 0.03067 -0.00627 -0.00006 0.01944 11 R11 0.00103 0.00053 0.00000 0.02008 12 R12 0.00079 -0.00067 -0.00003 0.02118 13 R13 0.05865 0.00247 0.00000 0.02134 14 R14 0.00189 -0.00127 -0.00007 0.02796 15 R15 0.00367 0.00001 -0.00003 0.04185 16 R16 0.00477 -0.00282 0.00019 0.04771 17 A1 0.08346 0.12749 0.00000 0.06192 18 A2 0.04041 -0.00092 0.00016 0.07495 19 A3 -0.09351 -0.01032 0.00000 0.09041 20 A4 -0.09833 -0.16695 0.00002 0.13731 21 A5 0.01626 0.00268 0.00000 0.14110 22 A6 0.05820 0.01116 -0.00004 0.14603 23 A7 -0.01718 0.00597 0.00000 0.15404 24 A8 0.00514 0.00240 -0.00001 0.15635 25 A9 0.01202 -0.00837 0.00000 0.15760 26 A10 -0.07788 -0.06740 0.00000 0.16000 27 A11 -0.01342 0.00205 0.00003 0.16087 28 A12 0.00935 -0.00200 0.00000 0.19296 29 A13 0.06238 0.06166 0.00001 0.34387 30 A14 -0.05175 -0.05091 -0.00001 0.34433 31 A15 0.00420 0.00023 0.00000 0.34437 32 A16 -0.07788 -0.06740 0.00000 0.34437 33 A17 -0.05175 -0.05091 0.00000 0.34438 34 A18 0.06238 0.06166 0.00000 0.34441 35 A19 0.00935 -0.00200 0.00000 0.34441 36 A20 -0.01342 0.00205 0.00002 0.34470 37 A21 0.00420 0.00023 0.00000 0.34595 38 A22 -0.01718 0.00597 -0.00002 0.34692 39 A23 0.01202 -0.00837 0.00016 0.38301 40 A24 0.00514 0.00240 0.00000 0.45217 41 A25 0.08346 0.12749 0.00009 0.45573 42 A26 0.01626 0.00268 0.00000 0.47172 43 A27 -0.09833 -0.16695 0.000001000.00000 44 A28 -0.09351 -0.01032 0.000001000.00000 45 A29 0.04041 -0.00092 0.000001000.00000 46 A30 0.05820 0.01116 0.000001000.00000 47 D1 0.10139 0.09702 0.000001000.00000 48 D2 0.09479 0.09861 0.000001000.00000 49 D3 -0.00967 -0.01405 0.000001000.00000 50 D4 -0.01627 -0.01246 0.000001000.00000 51 D5 0.07006 -0.01478 0.000001000.00000 52 D6 0.06346 -0.01319 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02378 -0.24238 0.000001000.00000 55 D9 0.08978 0.03818 0.000001000.00000 56 D10 -0.08978 -0.03818 0.000001000.00000 57 D11 -0.06601 -0.28056 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02378 0.24238 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.06601 0.28056 0.000001000.00000 62 D16 0.24162 0.17794 0.000001000.00000 63 D17 0.01226 0.00500 0.000001000.00000 64 D18 0.00357 -0.01235 0.000001000.00000 65 D19 0.24830 0.17632 0.000001000.00000 66 D20 0.01895 0.00338 0.000001000.00000 67 D21 0.01026 -0.01397 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.18613 0.14234 0.000001000.00000 70 D24 0.25673 0.19442 0.000001000.00000 71 D25 -0.25673 -0.19442 0.000001000.00000 72 D26 -0.07060 -0.05208 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.18613 -0.14234 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07060 0.05208 0.000001000.00000 77 D31 -0.24162 -0.17794 0.000001000.00000 78 D32 -0.24830 -0.17632 0.000001000.00000 79 D33 -0.00357 0.01235 0.000001000.00000 80 D34 -0.01026 0.01397 0.000001000.00000 81 D35 -0.01226 -0.00500 0.000001000.00000 82 D36 -0.01895 -0.00338 0.000001000.00000 83 D37 -0.10139 -0.09702 0.000001000.00000 84 D38 -0.07006 0.01478 0.000001000.00000 85 D39 0.00967 0.01405 0.000001000.00000 86 D40 -0.09479 -0.09861 0.000001000.00000 87 D41 -0.06346 0.01319 0.000001000.00000 88 D42 0.01627 0.01246 0.000001000.00000 RFO step: Lambda0=3.658599528D-08 Lambda=-7.55582221D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00492716 RMS(Int)= 0.00001567 Iteration 2 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000766 ClnCor: largest displacement from symmetrization is 3.17D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61573 0.00008 0.00000 0.00006 0.00006 2.61579 R2 6.72654 0.00019 0.00000 0.01548 0.01547 6.74201 R3 2.01728 0.00000 0.00000 0.00001 0.00001 2.01728 R4 2.02740 0.00001 0.00000 0.00000 0.00000 2.02740 R5 2.57181 0.00007 0.00000 0.00013 0.00013 2.57194 R6 2.03267 -0.00001 0.00000 -0.00008 -0.00008 2.03259 R7 12.47525 0.00006 0.00000 0.01776 0.01776 12.49301 R8 2.02459 0.00001 0.00000 0.00002 0.00002 2.02461 R9 2.02810 0.00000 0.00000 -0.00002 -0.00002 2.02808 R10 2.57181 0.00007 0.00000 0.00013 0.00013 2.57194 R11 2.02810 0.00000 0.00000 -0.00002 -0.00002 2.02808 R12 2.02459 0.00001 0.00000 0.00002 0.00002 2.02461 R13 2.61573 0.00008 0.00000 0.00006 0.00006 2.61579 R14 2.03267 -0.00001 0.00000 -0.00008 -0.00008 2.03259 R15 2.02740 0.00001 0.00000 0.00000 0.00000 2.02740 R16 2.01728 0.00000 0.00000 0.00001 0.00001 2.01728 A1 1.34971 -0.00007 0.00000 0.00026 0.00026 1.34997 A2 2.10677 0.00000 0.00000 0.00012 0.00011 2.10688 A3 2.11444 0.00002 0.00000 0.00003 0.00001 2.11445 A4 0.91807 0.00004 0.00000 -0.00330 -0.00328 0.91479 A5 2.60839 0.00009 0.00000 0.00357 0.00356 2.61195 A6 2.05937 -0.00002 0.00000 -0.00010 -0.00008 2.05929 A7 2.19520 -0.00005 0.00000 0.00037 0.00035 2.19556 A8 2.03276 0.00002 0.00000 -0.00004 -0.00003 2.03274 A9 2.05521 0.00004 0.00000 -0.00034 -0.00033 2.05489 A10 0.23166 -0.00001 0.00000 -0.00239 -0.00239 0.22927 A11 2.11883 0.00000 0.00000 -0.00015 -0.00016 2.11868 A12 2.12070 0.00000 0.00000 0.00004 0.00005 2.12076 A13 2.05627 0.00001 0.00000 -0.00107 -0.00106 2.05521 A14 2.15653 0.00000 0.00000 0.00194 0.00193 2.15846 A15 2.04349 0.00000 0.00000 0.00009 0.00008 2.04357 A16 0.23166 -0.00001 0.00000 -0.00239 -0.00239 0.22927 A17 2.15653 0.00000 0.00000 0.00194 0.00193 2.15846 A18 2.05627 0.00001 0.00000 -0.00107 -0.00106 2.05521 A19 2.12070 0.00000 0.00000 0.00004 0.00005 2.12076 A20 2.11883 0.00000 0.00000 -0.00015 -0.00016 2.11868 A21 2.04349 0.00000 0.00000 0.00009 0.00008 2.04357 A22 2.19520 -0.00005 0.00000 0.00037 0.00035 2.19556 A23 2.05521 0.00004 0.00000 -0.00034 -0.00033 2.05489 A24 2.03276 0.00002 0.00000 -0.00004 -0.00003 2.03274 A25 1.34971 -0.00007 0.00000 0.00026 0.00026 1.34997 A26 2.60839 0.00009 0.00000 0.00357 0.00356 2.61195 A27 0.91807 0.00004 0.00000 -0.00330 -0.00328 0.91479 A28 2.11444 0.00002 0.00000 0.00003 0.00001 2.11445 A29 2.10677 0.00000 0.00000 0.00012 0.00011 2.10688 A30 2.05937 -0.00002 0.00000 -0.00010 -0.00008 2.05929 D1 2.69503 0.00003 0.00000 0.00593 0.00592 2.70096 D2 -0.44970 0.00004 0.00000 0.00588 0.00587 -0.44383 D3 -3.04782 -0.00001 0.00000 0.00009 0.00010 -3.04773 D4 0.09063 0.00000 0.00000 0.00004 0.00004 0.09068 D5 0.01465 -0.00004 0.00000 0.00080 0.00080 0.01545 D6 -3.13008 -0.00003 0.00000 0.00075 0.00075 -3.12933 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.84703 0.00000 0.00000 -0.00487 -0.00488 0.84215 D9 -0.59045 0.00006 0.00000 0.00488 0.00489 -0.58556 D10 0.59045 -0.00006 0.00000 -0.00488 -0.00489 0.58556 D11 -1.70411 -0.00006 0.00000 -0.00975 -0.00976 -1.71388 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.84703 0.00000 0.00000 0.00487 0.00488 -0.84215 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.70411 0.00006 0.00000 0.00975 0.00976 1.71388 D16 -1.71546 0.00000 0.00000 -0.00900 -0.00900 -1.72446 D17 -3.07826 -0.00002 0.00000 -0.00109 -0.00110 -3.07935 D18 0.08293 0.00000 0.00000 0.00016 0.00016 0.08309 D19 1.42931 -0.00001 0.00000 -0.00895 -0.00895 1.42036 D20 0.06651 -0.00003 0.00000 -0.00104 -0.00104 0.06547 D21 -3.05548 -0.00001 0.00000 0.00021 0.00021 -3.05528 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.65158 -0.00001 0.00000 -0.01060 -0.01060 -1.66218 D24 1.23533 0.00002 0.00000 -0.00614 -0.00615 1.22918 D25 -1.23533 -0.00002 0.00000 0.00614 0.00615 -1.22918 D26 0.25468 -0.00003 0.00000 -0.00445 -0.00445 0.25023 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.65158 0.00001 0.00000 0.01060 0.01060 1.66218 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.25468 0.00003 0.00000 0.00445 0.00445 -0.25023 D31 1.71546 0.00000 0.00000 0.00900 0.00900 1.72446 D32 -1.42931 0.00001 0.00000 0.00895 0.00895 -1.42036 D33 -0.08293 0.00000 0.00000 -0.00016 -0.00016 -0.08309 D34 3.05548 0.00001 0.00000 -0.00021 -0.00021 3.05528 D35 3.07826 0.00002 0.00000 0.00109 0.00110 3.07935 D36 -0.06651 0.00003 0.00000 0.00104 0.00104 -0.06547 D37 -2.69503 -0.00003 0.00000 -0.00593 -0.00592 -2.70096 D38 -0.01465 0.00004 0.00000 -0.00080 -0.00080 -0.01545 D39 3.04782 0.00001 0.00000 -0.00009 -0.00010 3.04773 D40 0.44970 -0.00004 0.00000 -0.00588 -0.00587 0.44383 D41 3.13008 0.00003 0.00000 -0.00075 -0.00075 3.12933 D42 -0.09063 0.00000 0.00000 -0.00004 -0.00004 -0.09068 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.014356 0.001800 NO RMS Displacement 0.004942 0.001200 NO Predicted change in Energy=-3.771300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.133583 -0.031632 2.269839 2 6 0 -7.470737 1.088540 2.740908 3 6 0 -8.057245 2.196221 3.271383 4 6 0 -5.146017 -2.338894 -0.557851 5 6 0 -5.732525 -1.231213 -0.027376 6 6 0 -5.069679 -0.111041 0.443693 7 1 0 -7.589642 -0.891835 1.947758 8 1 0 -6.396981 1.070964 2.680449 9 1 0 -6.806280 -1.213636 0.033083 10 1 0 -3.998475 -0.053223 0.429603 11 1 0 -5.613620 0.749162 0.765774 12 1 0 -9.204787 -0.089450 2.283929 13 1 0 -7.477879 3.048766 3.563528 14 1 0 -9.117031 2.246949 3.432856 15 1 0 -4.086231 -2.389621 -0.719324 16 1 0 -5.725383 -3.191438 -0.849996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384217 0.000000 3 C 2.443818 1.361012 0.000000 4 C 4.716444 5.294662 6.611018 0.000000 5 C 3.532885 4.008246 5.294662 1.361012 0.000000 6 C 3.567720 3.532885 4.716444 2.443818 1.384217 7 H 1.067500 2.136612 3.392156 3.787263 2.732255 8 H 2.097642 1.075600 2.090905 4.866069 3.615776 9 H 2.856912 3.615776 4.866069 2.090905 1.075600 10 H 4.526152 4.324622 5.441445 2.741571 2.145558 11 H 3.036786 2.732255 3.787263 3.392156 2.136612 12 H 1.072855 2.145558 2.741571 5.441445 4.324622 13 H 3.404766 2.125850 1.071376 7.172881 5.853125 14 H 2.740749 2.128611 1.073216 7.261174 5.960343 15 H 5.556642 5.960343 7.261174 1.073216 2.128611 16 H 5.051453 5.853125 7.172881 1.071376 2.125850 6 7 8 9 10 6 C 0.000000 7 H 3.036786 0.000000 8 H 2.856912 2.410778 0.000000 9 H 2.097642 2.093608 3.520720 0.000000 10 H 1.072855 3.988051 3.476052 3.063912 0.000000 11 H 1.067500 2.827476 2.093608 2.410778 1.834536 12 H 4.526152 1.834536 3.063912 3.476052 5.526800 13 H 5.051453 4.260462 2.420717 5.575227 5.616945 14 H 5.556642 3.793467 3.057405 5.373423 6.364741 15 H 2.740749 4.650869 5.373423 3.057405 2.605090 16 H 3.404766 4.073214 5.575227 2.420717 3.803680 11 12 13 14 15 11 H 0.000000 12 H 3.988051 0.000000 13 H 4.073214 3.803680 0.000000 14 H 4.650869 2.605090 1.829427 0.000000 15 H 3.793467 6.364741 7.708576 8.002957 0.000000 16 H 4.260462 5.616945 7.841594 7.708576 1.829427 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531952 0.039705 0.913073 2 6 0 -0.869106 1.159877 1.384142 3 6 0 -1.455614 2.267558 1.914617 4 6 0 1.455614 -2.267558 -1.914617 5 6 0 0.869106 -1.159877 -1.384142 6 6 0 1.531952 -0.039705 -0.913073 7 1 0 -0.988011 -0.820498 0.590992 8 1 0 0.204650 1.142300 1.323683 9 1 0 -0.204650 -1.142300 -1.323683 10 1 0 2.603156 0.018114 -0.927163 11 1 0 0.988011 0.820498 -0.590992 12 1 0 -2.603156 -0.018114 0.927163 13 1 0 -0.876248 3.120102 2.206762 14 1 0 -2.515400 2.318285 2.076090 15 1 0 2.515400 -2.318285 -2.076090 16 1 0 0.876248 -3.120102 -2.206762 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2148230 1.0699880 0.9705935 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 194.7628434431 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.463502565 A.U. after 9 cycles Convg = 0.3596D-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 -0.000098200 0.000085889 -0.000014296 2 6 0.000158730 0.000036294 0.000011231 3 6 -0.000074356 0.000031460 -0.000005570 4 6 0.000074356 -0.000031460 0.000005570 5 6 -0.000158730 -0.000036294 -0.000011231 6 6 0.000098200 -0.000085889 0.000014296 7 1 -0.000056440 -0.000024441 -0.000036786 8 1 0.000009961 -0.000009596 0.000007001 9 1 -0.000009961 0.000009596 -0.000007001 10 1 -0.000000530 0.000077660 -0.000062895 11 1 0.000056440 0.000024441 0.000036786 12 1 0.000000530 -0.000077660 0.000062895 13 1 -0.000005637 -0.000011438 0.000026996 14 1 -0.000010302 -0.000000937 -0.000025256 15 1 0.000010302 0.000000937 0.000025256 16 1 0.000005637 0.000011438 -0.000026996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158730 RMS 0.000052999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102934 RMS 0.000024490 Search for a saddle point. Step number 67 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00282 0.00306 0.00330 0.00724 0.00979 Eigenvalues --- 0.01056 0.01330 0.01666 0.01701 0.01915 Eigenvalues --- 0.01998 0.02106 0.02134 0.02779 0.04181 Eigenvalues --- 0.04713 0.06216 0.07458 0.09090 0.13756 Eigenvalues --- 0.14141 0.14611 0.15420 0.15644 0.15766 Eigenvalues --- 0.16000 0.16081 0.19322 0.34387 0.34433 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34469 0.34595 0.34693 0.38287 0.45217 Eigenvalues --- 0.45578 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D15 D11 D13 1 0.46997 -0.31565 0.28953 -0.28953 0.24720 D8 D24 D25 D16 D31 1 -0.24720 0.19246 -0.19246 0.17141 -0.17141 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05856 0.00283 0.00001 -0.00282 2 R2 -0.55819 -0.31565 0.00004 0.00306 3 R3 0.00474 -0.00256 0.00000 0.00330 4 R4 0.00366 0.00012 0.00000 0.00724 5 R5 0.03111 -0.00578 0.00001 0.00979 6 R6 0.00189 -0.00196 0.00000 0.01056 7 R7 0.23698 0.46997 0.00000 0.01330 8 R8 0.00077 -0.00027 -0.00004 0.01666 9 R9 0.00102 0.00024 0.00000 0.01701 10 R10 0.03111 -0.00578 -0.00006 0.01915 11 R11 0.00102 0.00024 0.00000 0.01998 12 R12 0.00077 -0.00027 -0.00002 0.02106 13 R13 0.05856 0.00283 0.00000 0.02134 14 R14 0.00189 -0.00196 -0.00004 0.02779 15 R15 0.00366 0.00012 -0.00006 0.04181 16 R16 0.00474 -0.00256 0.00012 0.04713 17 A1 0.08373 0.12645 0.00000 0.06216 18 A2 0.04069 -0.00038 0.00010 0.07458 19 A3 -0.09377 -0.00870 0.00000 0.09090 20 A4 -0.09760 -0.16721 0.00006 0.13756 21 A5 0.01566 0.00268 0.00000 0.14141 22 A6 0.05815 0.00912 -0.00003 0.14611 23 A7 -0.01669 0.00673 0.00000 0.15420 24 A8 0.00489 0.00218 0.00000 0.15644 25 A9 0.01178 -0.00891 0.00000 0.15766 26 A10 -0.07798 -0.06790 0.00000 0.16000 27 A11 -0.01333 0.00278 -0.00001 0.16081 28 A12 0.00941 -0.00312 0.00000 0.19322 29 A13 0.06232 0.06204 0.00000 0.34387 30 A14 -0.05191 -0.05061 0.00000 0.34433 31 A15 0.00406 0.00054 0.00000 0.34437 32 A16 -0.07798 -0.06790 0.00000 0.34437 33 A17 -0.05191 -0.05061 -0.00001 0.34438 34 A18 0.06232 0.06204 0.00000 0.34441 35 A19 0.00941 -0.00312 0.00000 0.34441 36 A20 -0.01333 0.00278 0.00001 0.34469 37 A21 0.00406 0.00054 0.00000 0.34595 38 A22 -0.01669 0.00673 0.00001 0.34693 39 A23 0.01178 -0.00891 0.00009 0.38287 40 A24 0.00489 0.00218 0.00000 0.45217 41 A25 0.08373 0.12645 0.00003 0.45578 42 A26 0.01566 0.00268 0.00000 0.47172 43 A27 -0.09760 -0.16721 0.000001000.00000 44 A28 -0.09377 -0.00870 0.000001000.00000 45 A29 0.04069 -0.00038 0.000001000.00000 46 A30 0.05815 0.00912 0.000001000.00000 47 D1 0.10079 0.09825 0.000001000.00000 48 D2 0.09424 0.09877 0.000001000.00000 49 D3 -0.00956 -0.01587 0.000001000.00000 50 D4 -0.01611 -0.01534 0.000001000.00000 51 D5 0.07042 -0.01481 0.000001000.00000 52 D6 0.06387 -0.01428 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02411 -0.24720 0.000001000.00000 55 D9 0.08983 0.04233 0.000001000.00000 56 D10 -0.08983 -0.04233 0.000001000.00000 57 D11 -0.06572 -0.28953 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02411 0.24720 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.06572 0.28953 0.000001000.00000 62 D16 0.24180 0.17141 0.000001000.00000 63 D17 0.01251 0.00051 0.000001000.00000 64 D18 0.00378 -0.01154 0.000001000.00000 65 D19 0.24843 0.17086 0.000001000.00000 66 D20 0.01915 -0.00005 0.000001000.00000 67 D21 0.01042 -0.01210 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.18634 0.13465 0.000001000.00000 70 D24 0.25655 0.19246 0.000001000.00000 71 D25 -0.25655 -0.19246 0.000001000.00000 72 D26 -0.07020 -0.05781 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.18634 -0.13465 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07020 0.05781 0.000001000.00000 77 D31 -0.24180 -0.17141 0.000001000.00000 78 D32 -0.24843 -0.17086 0.000001000.00000 79 D33 -0.00378 0.01154 0.000001000.00000 80 D34 -0.01042 0.01210 0.000001000.00000 81 D35 -0.01251 -0.00051 0.000001000.00000 82 D36 -0.01915 0.00005 0.000001000.00000 83 D37 -0.10079 -0.09825 0.000001000.00000 84 D38 -0.07042 0.01481 0.000001000.00000 85 D39 0.00956 0.01587 0.000001000.00000 86 D40 -0.09424 -0.09877 0.000001000.00000 87 D41 -0.06387 0.01428 0.000001000.00000 88 D42 0.01611 0.01534 0.000001000.00000 RFO step: Lambda0=2.150369877D-08 Lambda=-1.64213641D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179269 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 ClnCor: largest displacement from symmetrization is 2.66D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61579 0.00004 0.00000 0.00003 0.00003 2.61582 R2 6.74201 0.00010 0.00000 0.00890 0.00890 6.75091 R3 2.01728 0.00000 0.00000 0.00003 0.00003 2.01731 R4 2.02740 0.00000 0.00000 0.00000 0.00000 2.02741 R5 2.57194 0.00004 0.00000 0.00011 0.00011 2.57205 R6 2.03259 0.00001 0.00000 -0.00003 -0.00003 2.03256 R7 12.49301 0.00001 0.00000 0.00329 0.00329 12.49630 R8 2.02461 0.00000 0.00000 -0.00002 -0.00002 2.02458 R9 2.02808 0.00001 0.00000 0.00002 0.00002 2.02810 R10 2.57194 0.00004 0.00000 0.00011 0.00011 2.57205 R11 2.02808 0.00001 0.00000 0.00002 0.00002 2.02810 R12 2.02461 0.00000 0.00000 -0.00002 -0.00002 2.02458 R13 2.61579 0.00004 0.00000 0.00003 0.00003 2.61582 R14 2.03259 0.00001 0.00000 -0.00003 -0.00003 2.03256 R15 2.02740 0.00000 0.00000 0.00000 0.00000 2.02741 R16 2.01728 0.00000 0.00000 0.00003 0.00003 2.01731 A1 1.34997 -0.00004 0.00000 -0.00092 -0.00092 1.34906 A2 2.10688 0.00001 0.00000 0.00037 0.00037 2.10725 A3 2.11445 0.00001 0.00000 0.00004 0.00004 2.11449 A4 0.91479 0.00004 0.00000 -0.00002 -0.00001 0.91477 A5 2.61195 0.00005 0.00000 0.00220 0.00220 2.61415 A6 2.05929 -0.00003 0.00000 -0.00042 -0.00042 2.05887 A7 2.19556 -0.00004 0.00000 -0.00033 -0.00034 2.19522 A8 2.03274 0.00001 0.00000 0.00023 0.00023 2.03296 A9 2.05489 0.00002 0.00000 0.00011 0.00011 2.05500 A10 0.22927 0.00000 0.00000 -0.00032 -0.00031 0.22895 A11 2.11868 0.00001 0.00000 0.00000 0.00000 2.11868 A12 2.12076 -0.00001 0.00000 -0.00005 -0.00005 2.12071 A13 2.05521 0.00001 0.00000 -0.00050 -0.00050 2.05471 A14 2.15846 -0.00002 0.00000 0.00062 0.00062 2.15909 A15 2.04357 0.00000 0.00000 0.00004 0.00004 2.04362 A16 0.22927 0.00000 0.00000 -0.00032 -0.00031 0.22895 A17 2.15846 -0.00002 0.00000 0.00062 0.00062 2.15909 A18 2.05521 0.00001 0.00000 -0.00050 -0.00050 2.05471 A19 2.12076 -0.00001 0.00000 -0.00005 -0.00005 2.12071 A20 2.11868 0.00001 0.00000 0.00000 0.00000 2.11868 A21 2.04357 0.00000 0.00000 0.00004 0.00004 2.04362 A22 2.19556 -0.00004 0.00000 -0.00033 -0.00034 2.19522 A23 2.05489 0.00002 0.00000 0.00011 0.00011 2.05500 A24 2.03274 0.00001 0.00000 0.00023 0.00023 2.03296 A25 1.34997 -0.00004 0.00000 -0.00092 -0.00092 1.34906 A26 2.61195 0.00005 0.00000 0.00220 0.00220 2.61415 A27 0.91479 0.00004 0.00000 -0.00002 -0.00001 0.91477 A28 2.11445 0.00001 0.00000 0.00004 0.00004 2.11449 A29 2.10688 0.00001 0.00000 0.00037 0.00037 2.10725 A30 2.05929 -0.00003 0.00000 -0.00042 -0.00042 2.05887 D1 2.70096 0.00001 0.00000 0.00131 0.00131 2.70227 D2 -0.44383 0.00001 0.00000 0.00126 0.00126 -0.44257 D3 -3.04773 0.00000 0.00000 -0.00066 -0.00066 -3.04839 D4 0.09068 0.00000 0.00000 -0.00071 -0.00071 0.08996 D5 0.01545 -0.00003 0.00000 -0.00090 -0.00090 0.01455 D6 -3.12933 -0.00004 0.00000 -0.00095 -0.00095 -3.13028 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.84215 -0.00001 0.00000 -0.00088 -0.00088 0.84127 D9 -0.58556 0.00004 0.00000 0.00235 0.00235 -0.58321 D10 0.58556 -0.00004 0.00000 -0.00235 -0.00235 0.58321 D11 -1.71388 -0.00004 0.00000 -0.00323 -0.00323 -1.71711 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.84215 0.00001 0.00000 0.00088 0.00088 -0.84127 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.71388 0.00004 0.00000 0.00323 0.00323 1.71711 D16 -1.72446 0.00001 0.00000 -0.00377 -0.00377 -1.72823 D17 -3.07935 -0.00001 0.00000 -0.00092 -0.00092 -3.08027 D18 0.08309 -0.00001 0.00000 -0.00068 -0.00068 0.08241 D19 1.42036 0.00001 0.00000 -0.00372 -0.00372 1.41664 D20 0.06547 -0.00001 0.00000 -0.00087 -0.00087 0.06460 D21 -3.05528 -0.00001 0.00000 -0.00063 -0.00063 -3.05590 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.66218 0.00002 0.00000 -0.00328 -0.00328 -1.66546 D24 1.22918 0.00002 0.00000 -0.00251 -0.00251 1.22668 D25 -1.22918 -0.00002 0.00000 0.00251 0.00251 -1.22668 D26 0.25023 0.00000 0.00000 -0.00077 -0.00077 0.24945 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.66218 -0.00002 0.00000 0.00328 0.00328 1.66546 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.25023 0.00000 0.00000 0.00077 0.00077 -0.24945 D31 1.72446 -0.00001 0.00000 0.00377 0.00377 1.72823 D32 -1.42036 -0.00001 0.00000 0.00372 0.00372 -1.41664 D33 -0.08309 0.00001 0.00000 0.00068 0.00068 -0.08241 D34 3.05528 0.00001 0.00000 0.00063 0.00063 3.05590 D35 3.07935 0.00001 0.00000 0.00092 0.00092 3.08027 D36 -0.06547 0.00001 0.00000 0.00087 0.00087 -0.06460 D37 -2.70096 -0.00001 0.00000 -0.00131 -0.00131 -2.70227 D38 -0.01545 0.00003 0.00000 0.00090 0.00090 -0.01455 D39 3.04773 0.00000 0.00000 0.00066 0.00066 3.04839 D40 0.44383 -0.00001 0.00000 -0.00126 -0.00126 0.44257 D41 3.12933 0.00004 0.00000 0.00095 0.00095 3.13028 D42 -0.09068 0.00000 0.00000 0.00071 0.00071 -0.08996 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006078 0.001800 NO RMS Displacement 0.001794 0.001200 NO Predicted change in Energy=-8.104555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.135820 -0.031168 2.270667 2 6 0 -7.472024 1.088872 2.740758 3 6 0 -8.057950 2.196625 3.271873 4 6 0 -5.145312 -2.339297 -0.558341 5 6 0 -5.731238 -1.231545 -0.027226 6 6 0 -5.067442 -0.111504 0.442865 7 1 0 -7.592858 -0.891521 1.947289 8 1 0 -6.398357 1.071192 2.679018 9 1 0 -6.804905 -1.213865 0.034514 10 1 0 -3.996272 -0.053613 0.426606 11 1 0 -5.610404 0.748848 0.766243 12 1 0 -9.206990 -0.089059 2.286926 13 1 0 -7.478179 3.048873 3.564032 14 1 0 -9.117634 2.247523 3.434019 15 1 0 -4.085628 -2.390195 -0.720487 16 1 0 -5.725083 -3.191546 -0.850500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384233 0.000000 3 C 2.443673 1.361069 0.000000 4 C 4.719521 5.296224 6.612759 0.000000 5 C 3.535991 4.009540 5.296224 1.361069 0.000000 6 C 3.572430 3.535991 4.719521 2.443673 1.384233 7 H 1.067514 2.136856 3.392267 3.790082 2.734951 8 H 2.097791 1.075586 2.091011 4.866420 3.615439 9 H 2.858405 3.615439 4.866420 2.091011 1.075586 10 H 4.531768 4.329137 5.445764 2.741307 2.145599 11 H 3.041290 2.734951 3.790082 3.392267 2.136856 12 H 1.072857 2.145599 2.741307 5.445764 4.329137 13 H 3.404694 2.125893 1.071363 7.174163 5.854137 14 H 2.740398 2.128641 1.073225 7.263415 5.962534 15 H 5.560221 5.962534 7.263415 1.073225 2.128641 16 H 5.053842 5.854137 7.174163 1.071363 2.125893 6 7 8 9 10 6 C 0.000000 7 H 3.041290 0.000000 8 H 2.858405 2.411328 0.000000 9 H 2.097791 2.093676 3.518545 0.000000 10 H 1.072857 3.993745 3.479735 3.064040 0.000000 11 H 1.067514 2.831220 2.093676 2.411328 1.834317 12 H 4.531768 1.834317 3.064040 3.479735 5.532958 13 H 5.053842 4.260718 2.420845 5.575099 5.620724 14 H 5.560221 3.793271 3.057491 5.374621 6.369310 15 H 2.740398 4.654430 5.374621 3.057491 2.604501 16 H 3.404694 4.075085 5.575099 2.420845 3.803473 11 12 13 14 15 11 H 0.000000 12 H 3.993745 0.000000 13 H 4.075085 3.803473 0.000000 14 H 4.654430 2.604501 1.829448 0.000000 15 H 3.793271 6.369310 7.710381 8.005588 0.000000 16 H 4.260718 5.620724 7.842466 7.710381 1.829448 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534189 0.040168 0.913901 2 6 0 -0.870393 1.160209 1.383992 3 6 0 -1.456319 2.267961 1.915107 4 6 0 1.456319 -2.267961 -1.915107 5 6 0 0.870393 -1.160209 -1.383992 6 6 0 1.534189 -0.040168 -0.913901 7 1 0 -0.991227 -0.820185 0.590523 8 1 0 0.203274 1.142528 1.322252 9 1 0 -0.203274 -1.142528 -1.322252 10 1 0 2.605359 0.017723 -0.930160 11 1 0 0.991227 0.820185 -0.590523 12 1 0 -2.605359 -0.017723 0.930160 13 1 0 -0.876548 3.120210 2.207266 14 1 0 -2.516003 2.318859 2.077253 15 1 0 2.516003 -2.318859 -2.077253 16 1 0 0.876548 -3.120210 -2.207266 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2038595 1.0691209 0.9696868 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 194.7198550467 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.463503597 A.U. after 9 cycles Convg = 0.4124D-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 -0.000034825 0.000038474 -0.000009446 2 6 0.000101062 0.000031695 0.000004800 3 6 -0.000039744 0.000001313 0.000004585 4 6 0.000039744 -0.000001313 -0.000004585 5 6 -0.000101062 -0.000031695 -0.000004800 6 6 0.000034825 -0.000038474 0.000009446 7 1 -0.000026408 -0.000016611 -0.000008110 8 1 -0.000006402 -0.000010136 0.000015687 9 1 0.000006402 0.000010136 -0.000015687 10 1 0.000002588 0.000035740 -0.000026097 11 1 0.000026408 0.000016611 0.000008110 12 1 -0.000002588 -0.000035740 0.000026097 13 1 -0.000005915 0.000003148 0.000012901 14 1 -0.000000488 -0.000001703 -0.000022189 15 1 0.000000488 0.000001703 0.000022189 16 1 0.000005915 -0.000003148 -0.000012901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101062 RMS 0.000028669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045157 RMS 0.000011733 Search for a saddle point. Step number 68 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00277 0.00330 0.00382 0.00723 0.00959 Eigenvalues --- 0.01055 0.01328 0.01579 0.01691 0.01834 Eigenvalues --- 0.01994 0.02100 0.02134 0.02743 0.04133 Eigenvalues --- 0.04624 0.06228 0.07379 0.09100 0.13747 Eigenvalues --- 0.14155 0.14608 0.15422 0.15645 0.15768 Eigenvalues --- 0.16000 0.16073 0.19326 0.34387 0.34433 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34470 0.34595 0.34694 0.38268 0.45217 Eigenvalues --- 0.45576 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D15 D11 D13 1 0.47788 -0.30997 0.29495 -0.29495 0.24978 D8 D24 D25 A4 A27 1 -0.24978 0.18750 -0.18750 -0.16924 -0.16924 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05854 0.00278 0.00000 -0.00277 2 R2 -0.55839 -0.30997 0.00000 0.00330 3 R3 0.00473 -0.00251 0.00001 0.00382 4 R4 0.00365 0.00007 0.00000 0.00723 5 R5 0.03118 -0.00566 0.00002 0.00959 6 R6 0.00188 -0.00188 0.00000 0.01055 7 R7 0.23755 0.47788 0.00000 0.01328 8 R8 0.00077 -0.00023 -0.00003 0.01579 9 R9 0.00101 0.00027 0.00000 0.01691 10 R10 0.03118 -0.00566 0.00002 0.01834 11 R11 0.00101 0.00027 0.00000 0.01994 12 R12 0.00077 -0.00023 -0.00001 0.02100 13 R13 0.05854 0.00278 0.00000 0.02134 14 R14 0.00188 -0.00188 -0.00002 0.02743 15 R15 0.00365 0.00007 -0.00005 0.04133 16 R16 0.00473 -0.00251 0.00004 0.04624 17 A1 0.08384 0.12656 0.00000 0.06228 18 A2 0.04085 -0.00070 0.00003 0.07379 19 A3 -0.09393 -0.00843 0.00000 0.09100 20 A4 -0.09727 -0.16924 0.00004 0.13747 21 A5 0.01551 0.00287 0.00000 0.14155 22 A6 0.05816 0.00933 -0.00002 0.14608 23 A7 -0.01674 0.00779 0.00000 0.15422 24 A8 0.00491 0.00177 0.00000 0.15645 25 A9 0.01181 -0.00956 0.00000 0.15768 26 A10 -0.07815 -0.06935 0.00000 0.16000 27 A11 -0.01338 0.00250 -0.00001 0.16073 28 A12 0.00950 -0.00291 0.00000 0.19326 29 A13 0.06234 0.06103 0.00001 0.34387 30 A14 -0.05196 -0.04891 0.00000 0.34433 31 A15 0.00403 0.00059 0.00000 0.34437 32 A16 -0.07815 -0.06935 0.00000 0.34437 33 A17 -0.05196 -0.04891 0.00000 0.34439 34 A18 0.06234 0.06103 0.00000 0.34441 35 A19 0.00950 -0.00291 0.00000 0.34441 36 A20 -0.01338 0.00250 0.00000 0.34470 37 A21 0.00403 0.00059 0.00000 0.34595 38 A22 -0.01674 0.00779 -0.00001 0.34694 39 A23 0.01181 -0.00956 0.00004 0.38268 40 A24 0.00491 0.00177 0.00000 0.45217 41 A25 0.08384 0.12656 0.00002 0.45576 42 A26 0.01551 0.00287 0.00000 0.47172 43 A27 -0.09727 -0.16924 0.000001000.00000 44 A28 -0.09393 -0.00843 0.000001000.00000 45 A29 0.04085 -0.00070 0.000001000.00000 46 A30 0.05816 0.00933 0.000001000.00000 47 D1 0.10065 0.10144 0.000001000.00000 48 D2 0.09412 0.10206 0.000001000.00000 49 D3 -0.00951 -0.01593 0.000001000.00000 50 D4 -0.01604 -0.01531 0.000001000.00000 51 D5 0.07056 -0.01239 0.000001000.00000 52 D6 0.06403 -0.01178 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02430 -0.24978 0.000001000.00000 55 D9 0.08995 0.04518 0.000001000.00000 56 D10 -0.08995 -0.04518 0.000001000.00000 57 D11 -0.06565 -0.29495 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02430 0.24978 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.06565 0.29495 0.000001000.00000 62 D16 0.24171 0.16439 0.000001000.00000 63 D17 0.01267 -0.00045 0.000001000.00000 64 D18 0.00387 -0.01063 0.000001000.00000 65 D19 0.24832 0.16375 0.000001000.00000 66 D20 0.01928 -0.00109 0.000001000.00000 67 D21 0.01048 -0.01127 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.18617 0.12598 0.000001000.00000 70 D24 0.25630 0.18750 0.000001000.00000 71 D25 -0.25630 -0.18750 0.000001000.00000 72 D26 -0.07013 -0.06153 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.18617 -0.12598 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07013 0.06153 0.000001000.00000 77 D31 -0.24171 -0.16439 0.000001000.00000 78 D32 -0.24832 -0.16375 0.000001000.00000 79 D33 -0.00387 0.01063 0.000001000.00000 80 D34 -0.01048 0.01127 0.000001000.00000 81 D35 -0.01267 0.00045 0.000001000.00000 82 D36 -0.01928 0.00109 0.000001000.00000 83 D37 -0.10065 -0.10144 0.000001000.00000 84 D38 -0.07056 0.01239 0.000001000.00000 85 D39 0.00951 0.01593 0.000001000.00000 86 D40 -0.09412 -0.10206 0.000001000.00000 87 D41 -0.06403 0.01178 0.000001000.00000 88 D42 0.01604 0.01531 0.000001000.00000 RFO step: Lambda0=3.679332206D-10 Lambda=-3.29691499D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070375 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61582 0.00002 0.00000 0.00002 0.00002 2.61584 R2 6.75091 0.00005 0.00000 0.00372 0.00372 6.75463 R3 2.01731 0.00000 0.00000 0.00003 0.00003 2.01734 R4 2.02741 0.00000 0.00000 0.00001 0.00001 2.02742 R5 2.57205 0.00002 0.00000 0.00006 0.00006 2.57211 R6 2.03256 -0.00001 0.00000 -0.00005 -0.00005 2.03252 R7 12.49630 0.00000 0.00000 0.00129 0.00129 12.49759 R8 2.02458 0.00000 0.00000 0.00000 0.00000 2.02459 R9 2.02810 0.00000 0.00000 -0.00001 -0.00001 2.02809 R10 2.57205 0.00002 0.00000 0.00006 0.00006 2.57211 R11 2.02810 0.00000 0.00000 -0.00001 -0.00001 2.02809 R12 2.02458 0.00000 0.00000 0.00000 0.00000 2.02459 R13 2.61582 0.00002 0.00000 0.00002 0.00002 2.61584 R14 2.03256 -0.00001 0.00000 -0.00005 -0.00005 2.03252 R15 2.02741 0.00000 0.00000 0.00001 0.00001 2.02742 R16 2.01731 0.00000 0.00000 0.00003 0.00003 2.01734 A1 1.34906 -0.00002 0.00000 -0.00027 -0.00027 1.34878 A2 2.10725 0.00001 0.00000 0.00019 0.00019 2.10743 A3 2.11449 0.00001 0.00000 0.00006 0.00006 2.11455 A4 0.91477 0.00002 0.00000 0.00012 0.00012 0.91489 A5 2.61415 0.00002 0.00000 0.00055 0.00055 2.61470 A6 2.05887 -0.00002 0.00000 -0.00026 -0.00026 2.05861 A7 2.19522 -0.00001 0.00000 -0.00022 -0.00022 2.19500 A8 2.03296 0.00000 0.00000 0.00012 0.00012 2.03308 A9 2.05500 0.00001 0.00000 0.00010 0.00010 2.05509 A10 0.22895 0.00000 0.00000 0.00019 0.00019 0.22915 A11 2.11868 0.00001 0.00000 0.00008 0.00008 2.11876 A12 2.12071 -0.00001 0.00000 -0.00010 -0.00010 2.12061 A13 2.05471 0.00001 0.00000 -0.00001 -0.00001 2.05470 A14 2.15909 -0.00001 0.00000 -0.00007 -0.00007 2.15902 A15 2.04362 0.00000 0.00000 0.00002 0.00002 2.04364 A16 0.22895 0.00000 0.00000 0.00019 0.00019 0.22915 A17 2.15909 -0.00001 0.00000 -0.00007 -0.00007 2.15902 A18 2.05471 0.00001 0.00000 -0.00001 -0.00001 2.05470 A19 2.12071 -0.00001 0.00000 -0.00010 -0.00010 2.12061 A20 2.11868 0.00001 0.00000 0.00008 0.00008 2.11876 A21 2.04362 0.00000 0.00000 0.00002 0.00002 2.04364 A22 2.19522 -0.00001 0.00000 -0.00022 -0.00022 2.19500 A23 2.05500 0.00001 0.00000 0.00010 0.00010 2.05509 A24 2.03296 0.00000 0.00000 0.00012 0.00012 2.03308 A25 1.34906 -0.00002 0.00000 -0.00027 -0.00027 1.34878 A26 2.61415 0.00002 0.00000 0.00055 0.00055 2.61470 A27 0.91477 0.00002 0.00000 0.00012 0.00012 0.91489 A28 2.11449 0.00001 0.00000 0.00006 0.00006 2.11455 A29 2.10725 0.00001 0.00000 0.00019 0.00019 2.10743 A30 2.05887 -0.00002 0.00000 -0.00026 -0.00026 2.05861 D1 2.70227 0.00000 0.00000 -0.00017 -0.00017 2.70210 D2 -0.44257 -0.00001 0.00000 -0.00020 -0.00020 -0.44277 D3 -3.04839 0.00000 0.00000 -0.00064 -0.00064 -3.04903 D4 0.08996 0.00000 0.00000 -0.00067 -0.00067 0.08929 D5 0.01455 -0.00002 0.00000 -0.00073 -0.00073 0.01382 D6 -3.13028 -0.00002 0.00000 -0.00076 -0.00076 -3.13105 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.84127 0.00000 0.00000 -0.00026 -0.00026 0.84101 D9 -0.58321 0.00001 0.00000 0.00066 0.00066 -0.58255 D10 0.58321 -0.00001 0.00000 -0.00066 -0.00066 0.58255 D11 -1.71711 -0.00001 0.00000 -0.00092 -0.00092 -1.71803 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.84127 0.00000 0.00000 0.00026 0.00026 -0.84101 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.71711 0.00001 0.00000 0.00092 0.00092 1.71803 D16 -1.72823 0.00001 0.00000 -0.00055 -0.00055 -1.72878 D17 -3.08027 -0.00001 0.00000 -0.00045 -0.00045 -3.08073 D18 0.08241 -0.00001 0.00000 -0.00049 -0.00049 0.08192 D19 1.41664 0.00001 0.00000 -0.00052 -0.00052 1.41612 D20 0.06460 0.00000 0.00000 -0.00042 -0.00042 0.06418 D21 -3.05590 0.00000 0.00000 -0.00046 -0.00046 -3.05636 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.66546 0.00001 0.00000 0.00004 0.00004 -1.66542 D24 1.22668 0.00001 0.00000 -0.00021 -0.00021 1.22647 D25 -1.22668 -0.00001 0.00000 0.00021 0.00021 -1.22647 D26 0.24945 0.00000 0.00000 0.00025 0.00025 0.24970 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.66546 -0.00001 0.00000 -0.00004 -0.00004 1.66542 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.24945 0.00000 0.00000 -0.00025 -0.00025 -0.24970 D31 1.72823 -0.00001 0.00000 0.00055 0.00055 1.72878 D32 -1.41664 -0.00001 0.00000 0.00052 0.00052 -1.41612 D33 -0.08241 0.00001 0.00000 0.00049 0.00049 -0.08192 D34 3.05590 0.00000 0.00000 0.00046 0.00046 3.05636 D35 3.08027 0.00001 0.00000 0.00045 0.00045 3.08073 D36 -0.06460 0.00000 0.00000 0.00042 0.00042 -0.06418 D37 -2.70227 0.00000 0.00000 0.00017 0.00017 -2.70210 D38 -0.01455 0.00002 0.00000 0.00073 0.00073 -0.01382 D39 3.04839 0.00000 0.00000 0.00064 0.00064 3.04903 D40 0.44257 0.00001 0.00000 0.00020 0.00020 0.44277 D41 3.13028 0.00002 0.00000 0.00076 0.00076 3.13105 D42 -0.08996 0.00000 0.00000 0.00067 0.00067 -0.08929 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002571 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-1.646699D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.136575 -0.031063 2.271316 2 6 0 -7.472390 1.088890 2.741102 3 6 0 -8.058212 2.196833 3.272016 4 6 0 -5.145050 -2.339506 -0.558484 5 6 0 -5.730872 -1.231562 -0.027570 6 6 0 -5.066687 -0.111610 0.442216 7 1 0 -7.594046 -0.891534 1.947470 8 1 0 -6.398754 1.070981 2.679334 9 1 0 -6.804508 -1.213654 0.034198 10 1 0 -3.995522 -0.053707 0.425246 11 1 0 -5.609215 0.748862 0.766062 12 1 0 -9.207739 -0.088966 2.288286 13 1 0 -7.478379 3.048966 3.564400 14 1 0 -9.117949 2.247935 3.433714 15 1 0 -4.085313 -2.390607 -0.720182 16 1 0 -5.724883 -3.191639 -0.850868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384245 0.000000 3 C 2.443576 1.361101 0.000000 4 C 4.720794 5.296950 6.613442 0.000000 5 C 3.537440 4.010353 5.296950 1.361101 0.000000 6 C 3.574396 3.537440 4.720794 2.443576 1.384245 7 H 1.067532 2.136991 3.392327 3.791308 2.736389 8 H 2.097857 1.075561 2.091080 4.866894 3.615951 9 H 2.859654 3.615951 4.866894 2.091080 1.075561 10 H 4.533961 4.330973 5.447428 2.741171 2.145652 11 H 3.043291 2.736389 3.791308 3.392327 2.136991 12 H 1.072863 2.145652 2.741171 5.447428 4.330973 13 H 3.404683 2.125972 1.071366 7.174833 5.854823 14 H 2.740090 2.128606 1.073220 7.264034 5.963194 15 H 5.561406 5.963194 7.264034 1.073220 2.128606 16 H 5.055050 5.854823 7.174833 1.071366 2.125972 6 7 8 9 10 6 C 0.000000 7 H 3.043291 0.000000 8 H 2.859654 2.411600 0.000000 9 H 2.097857 2.094694 3.518656 0.000000 10 H 1.072863 3.996060 3.481574 3.064114 0.000000 11 H 1.067532 2.833051 2.094694 2.411600 1.834196 12 H 4.533961 1.834196 3.064114 3.481574 5.535284 13 H 5.055050 4.260913 2.421024 5.575514 5.622380 14 H 5.561406 3.793081 3.057505 5.375064 6.370847 15 H 2.740090 4.655621 5.375064 3.057505 2.604069 16 H 3.404683 4.076144 5.575514 2.421024 3.803390 11 12 13 14 15 11 H 0.000000 12 H 3.996060 0.000000 13 H 4.076144 3.803390 0.000000 14 H 4.655621 2.604069 1.829459 0.000000 15 H 3.793081 6.370847 7.710999 8.006145 0.000000 16 H 4.260913 5.622380 7.843117 7.710999 1.829459 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534944 0.040274 0.914550 2 6 0 -0.870759 1.160226 1.384336 3 6 0 -1.456581 2.268169 1.915250 4 6 0 1.456581 -2.268169 -1.915250 5 6 0 0.870759 -1.160226 -1.384336 6 6 0 1.534944 -0.040274 -0.914550 7 1 0 -0.992415 -0.820198 0.590704 8 1 0 0.202877 1.142317 1.322568 9 1 0 -0.202877 -1.142317 -1.322568 10 1 0 2.606108 0.017630 -0.931520 11 1 0 0.992415 0.820198 -0.590704 12 1 0 -2.606108 -0.017630 0.931520 13 1 0 -0.876748 3.120302 2.207634 14 1 0 -2.516318 2.319271 2.076948 15 1 0 2.516318 -2.319271 -2.076948 16 1 0 0.876748 -3.120302 -2.207634 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1982741 1.0687271 0.9693072 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 194.6996025752 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.463503807 A.U. after 8 cycles Convg = 0.4288D-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 -0.000013052 0.000009876 -0.000012238 2 6 0.000056665 0.000022483 0.000005303 3 6 -0.000019620 -0.000008749 0.000004227 4 6 0.000019620 0.000008749 -0.000004227 5 6 -0.000056665 -0.000022483 -0.000005303 6 6 0.000013052 -0.000009876 0.000012238 7 1 -0.000008270 -0.000007889 0.000002223 8 1 0.000000729 -0.000006329 0.000008251 9 1 -0.000000729 0.000006329 -0.000008251 10 1 0.000000840 0.000009176 -0.000010657 11 1 0.000008270 0.000007889 -0.000002223 12 1 -0.000000840 -0.000009176 0.000010657 13 1 -0.000005548 0.000000944 0.000003544 14 1 -0.000002766 0.000001200 -0.000011777 15 1 0.000002766 -0.000001200 0.000011777 16 1 0.000005548 -0.000000944 -0.000003544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056665 RMS 0.000014827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014335 RMS 0.000005131 Search for a saddle point. Step number 69 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00276 0.00330 0.00519 0.00723 0.00790 Eigenvalues --- 0.01055 0.01328 0.01417 0.01688 0.01782 Eigenvalues --- 0.01994 0.02095 0.02134 0.02709 0.03965 Eigenvalues --- 0.04533 0.06229 0.07286 0.09103 0.13695 Eigenvalues --- 0.14159 0.14595 0.15421 0.15644 0.15768 Eigenvalues --- 0.16000 0.16066 0.19324 0.34387 0.34433 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34441 Eigenvalues --- 0.34470 0.34595 0.34695 0.38239 0.45217 Eigenvalues --- 0.45570 0.471721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D11 D15 R2 D8 1 0.48508 -0.29901 0.29901 -0.29610 -0.25115 D13 D24 D25 A27 A4 1 0.25115 0.18676 -0.18676 -0.16996 -0.16996 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05853 0.00276 0.00000 -0.00276 2 R2 -0.55857 -0.29610 0.00000 0.00330 3 R3 0.00473 -0.00232 -0.00001 0.00519 4 R4 0.00364 0.00012 0.00000 0.00723 5 R5 0.03115 -0.00537 0.00002 0.00790 6 R6 0.00188 -0.00227 0.00000 0.01055 7 R7 0.23770 0.48508 0.00000 0.01328 8 R8 0.00076 -0.00003 -0.00001 0.01417 9 R9 0.00101 0.00010 0.00000 0.01688 10 R10 0.03115 -0.00537 0.00001 0.01782 11 R11 0.00101 0.00010 0.00000 0.01994 12 R12 0.00076 -0.00003 0.00000 0.02095 13 R13 0.05853 0.00276 0.00000 0.02134 14 R14 0.00188 -0.00227 -0.00001 0.02709 15 R15 0.00364 0.00012 -0.00002 0.03965 16 R16 0.00473 -0.00232 0.00001 0.04533 17 A1 0.08387 0.12623 0.00000 0.06229 18 A2 0.04089 -0.00029 0.00001 0.07286 19 A3 -0.09396 -0.00747 0.00000 0.09103 20 A4 -0.09719 -0.16996 0.00002 0.13695 21 A5 0.01547 0.00243 0.00000 0.14159 22 A6 0.05816 0.00814 -0.00001 0.14595 23 A7 -0.01682 0.00798 0.00000 0.15421 24 A8 0.00495 0.00184 0.00000 0.15644 25 A9 0.01185 -0.00981 0.00000 0.15768 26 A10 -0.07821 -0.06811 0.00000 0.16000 27 A11 -0.01342 0.00278 0.00000 0.16066 28 A12 0.00954 -0.00346 0.00000 0.19324 29 A13 0.06235 0.06092 0.00000 0.34387 30 A14 -0.05196 -0.04895 0.00000 0.34433 31 A15 0.00403 0.00083 0.00000 0.34437 32 A16 -0.07821 -0.06811 0.00000 0.34437 33 A17 -0.05196 -0.04895 0.00000 0.34438 34 A18 0.06235 0.06092 0.00000 0.34441 35 A19 0.00954 -0.00346 0.00000 0.34441 36 A20 -0.01342 0.00278 0.00000 0.34470 37 A21 0.00403 0.00083 0.00000 0.34595 38 A22 -0.01682 0.00798 0.00000 0.34695 39 A23 0.01185 -0.00981 0.00001 0.38239 40 A24 0.00495 0.00184 0.00000 0.45217 41 A25 0.08387 0.12623 0.00001 0.45570 42 A26 0.01547 0.00243 0.00000 0.47172 43 A27 -0.09719 -0.16996 0.000001000.00000 44 A28 -0.09396 -0.00747 0.000001000.00000 45 A29 0.04089 -0.00029 0.000001000.00000 46 A30 0.05816 0.00814 0.000001000.00000 47 D1 0.10063 0.09973 0.000001000.00000 48 D2 0.09411 0.10050 0.000001000.00000 49 D3 -0.00948 -0.02013 0.000001000.00000 50 D4 -0.01600 -0.01936 0.000001000.00000 51 D5 0.07062 -0.01395 0.000001000.00000 52 D6 0.06410 -0.01318 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02436 -0.25115 0.000001000.00000 55 D9 0.08998 0.04786 0.000001000.00000 56 D10 -0.08998 -0.04786 0.000001000.00000 57 D11 -0.06562 -0.29901 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.02436 0.25115 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.06562 0.29901 0.000001000.00000 62 D16 0.24164 0.16165 0.000001000.00000 63 D17 0.01273 -0.00316 0.000001000.00000 64 D18 0.00389 -0.01160 0.000001000.00000 65 D19 0.24825 0.16085 0.000001000.00000 66 D20 0.01934 -0.00395 0.000001000.00000 67 D21 0.01050 -0.01239 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.18605 0.12486 0.000001000.00000 70 D24 0.25620 0.18676 0.000001000.00000 71 D25 -0.25620 -0.18676 0.000001000.00000 72 D26 -0.07015 -0.06190 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.18605 -0.12486 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.07015 0.06190 0.000001000.00000 77 D31 -0.24164 -0.16165 0.000001000.00000 78 D32 -0.24825 -0.16085 0.000001000.00000 79 D33 -0.00389 0.01160 0.000001000.00000 80 D34 -0.01050 0.01239 0.000001000.00000 81 D35 -0.01273 0.00316 0.000001000.00000 82 D36 -0.01934 0.00395 0.000001000.00000 83 D37 -0.10063 -0.09973 0.000001000.00000 84 D38 -0.07062 0.01395 0.000001000.00000 85 D39 0.00948 0.02013 0.000001000.00000 86 D40 -0.09411 -0.10050 0.000001000.00000 87 D41 -0.06410 0.01318 0.000001000.00000 88 D42 0.01600 0.01936 0.000001000.00000 RFO step: Lambda0=4.944878840D-10 Lambda=-8.46177720D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036641 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.85D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61584 0.00001 0.00000 0.00001 0.00001 2.61586 R2 6.75463 0.00001 0.00000 0.00100 0.00100 6.75562 R3 2.01734 0.00000 0.00000 0.00002 0.00002 2.01736 R4 2.02742 0.00000 0.00000 0.00000 0.00000 2.02742 R5 2.57211 0.00001 0.00000 0.00003 0.00003 2.57213 R6 2.03252 0.00000 0.00000 -0.00001 -0.00001 2.03251 R7 12.49759 0.00000 0.00000 -0.00032 -0.00032 12.49728 R8 2.02459 0.00000 0.00000 -0.00001 -0.00001 2.02458 R9 2.02809 0.00000 0.00000 0.00000 0.00000 2.02810 R10 2.57211 0.00001 0.00000 0.00003 0.00003 2.57213 R11 2.02809 0.00000 0.00000 0.00000 0.00000 2.02810 R12 2.02459 0.00000 0.00000 -0.00001 -0.00001 2.02458 R13 2.61584 0.00001 0.00000 0.00001 0.00001 2.61586 R14 2.03252 0.00000 0.00000 -0.00001 -0.00001 2.03251 R15 2.02742 0.00000 0.00000 0.00000 0.00000 2.02742 R16 2.01734 0.00000 0.00000 0.00002 0.00002 2.01736 A1 1.34878 -0.00001 0.00000 -0.00013 -0.00013 1.34866 A2 2.10743 0.00000 0.00000 0.00008 0.00008 2.10751 A3 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11455 A4 0.91489 0.00001 0.00000 0.00026 0.00026 0.91515 A5 2.61470 0.00001 0.00000 0.00004 0.00004 2.61474 A6 2.05861 -0.00001 0.00000 -0.00008 -0.00008 2.05854 A7 2.19500 -0.00001 0.00000 -0.00017 -0.00017 2.19483 A8 2.03308 0.00000 0.00000 0.00007 0.00007 2.03315 A9 2.05509 0.00001 0.00000 0.00010 0.00010 2.05520 A10 0.22915 0.00000 0.00000 0.00027 0.00027 0.22942 A11 2.11876 0.00001 0.00000 0.00005 0.00005 2.11881 A12 2.12061 0.00000 0.00000 -0.00004 -0.00004 2.12056 A13 2.05470 0.00001 0.00000 0.00007 0.00007 2.05477 A14 2.15902 -0.00001 0.00000 -0.00018 -0.00018 2.15884 A15 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A16 0.22915 0.00000 0.00000 0.00027 0.00027 0.22942 A17 2.15902 -0.00001 0.00000 -0.00018 -0.00018 2.15884 A18 2.05470 0.00001 0.00000 0.00007 0.00007 2.05477 A19 2.12061 0.00000 0.00000 -0.00004 -0.00004 2.12056 A20 2.11876 0.00001 0.00000 0.00005 0.00005 2.11881 A21 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A22 2.19500 -0.00001 0.00000 -0.00017 -0.00017 2.19483 A23 2.05509 0.00001 0.00000 0.00010 0.00010 2.05520 A24 2.03308 0.00000 0.00000 0.00007 0.00007 2.03315 A25 1.34878 -0.00001 0.00000 -0.00013 -0.00013 1.34866 A26 2.61470 0.00001 0.00000 0.00004 0.00004 2.61474 A27 0.91489 0.00001 0.00000 0.00026 0.00026 0.91515 A28 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11455 A29 2.10743 0.00000 0.00000 0.00008 0.00008 2.10751 A30 2.05861 -0.00001 0.00000 -0.00008 -0.00008 2.05854 D1 2.70210 0.00000 0.00000 -0.00051 -0.00051 2.70158 D2 -0.44277 0.00000 0.00000 -0.00048 -0.00048 -0.44325 D3 -3.04903 0.00000 0.00000 -0.00035 -0.00035 -3.04937 D4 0.08929 0.00000 0.00000 -0.00032 -0.00032 0.08898 D5 0.01382 -0.00001 0.00000 -0.00044 -0.00044 0.01338 D6 -3.13105 -0.00001 0.00000 -0.00041 -0.00041 -3.13146 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.84101 0.00000 0.00000 0.00025 0.00025 0.84125 D9 -0.58255 0.00000 0.00000 -0.00002 -0.00002 -0.58258 D10 0.58255 0.00000 0.00000 0.00002 0.00002 0.58258 D11 -1.71803 0.00000 0.00000 0.00027 0.00027 -1.71776 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.84101 0.00000 0.00000 -0.00025 -0.00025 -0.84125 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.71803 0.00000 0.00000 -0.00027 -0.00027 1.71776 D16 -1.72878 0.00001 0.00000 0.00046 0.00046 -1.72833 D17 -3.08073 0.00000 0.00000 -0.00010 -0.00010 -3.08083 D18 0.08192 0.00000 0.00000 -0.00028 -0.00028 0.08163 D19 1.41612 0.00001 0.00000 0.00042 0.00042 1.41655 D20 0.06418 0.00000 0.00000 -0.00014 -0.00014 0.06404 D21 -3.05636 0.00000 0.00000 -0.00032 -0.00032 -3.05668 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.66542 0.00001 0.00000 0.00090 0.00090 -1.66453 D24 1.22647 0.00001 0.00000 0.00038 0.00038 1.22684 D25 -1.22647 -0.00001 0.00000 -0.00038 -0.00038 -1.22684 D26 0.24970 0.00000 0.00000 0.00052 0.00052 0.25022 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.66542 -0.00001 0.00000 -0.00090 -0.00090 1.66453 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.24970 0.00000 0.00000 -0.00052 -0.00052 -0.25022 D31 1.72878 -0.00001 0.00000 -0.00046 -0.00046 1.72833 D32 -1.41612 -0.00001 0.00000 -0.00042 -0.00042 -1.41655 D33 -0.08192 0.00000 0.00000 0.00028 0.00028 -0.08163 D34 3.05636 0.00000 0.00000 0.00032 0.00032 3.05668 D35 3.08073 0.00000 0.00000 0.00010 0.00010 3.08083 D36 -0.06418 0.00000 0.00000 0.00014 0.00014 -0.06404 D37 -2.70210 0.00000 0.00000 0.00051 0.00051 -2.70158 D38 -0.01382 0.00001 0.00000 0.00044 0.00044 -0.01338 D39 3.04903 0.00000 0.00000 0.00035 0.00035 3.04937 D40 0.44277 0.00000 0.00000 0.00048 0.00048 0.44325 D41 3.13105 0.00001 0.00000 0.00041 0.00041 3.13146 D42 -0.08929 0.00000 0.00000 0.00032 0.00032 -0.08898 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001255 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-4.205919D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3842 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 3.5744 6.0198 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0675 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0729 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3611 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0756 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 6.6134 1.5482 6.0198 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0714 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0732 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3611 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0732 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0714 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3842 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0756 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0729 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0675 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 77.2797 28.1259 112.6437 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7471 121.8594 109.7875 -DE/DX = 0.0 ! ! A3 A(2,1,12) 121.1551 121.6669 109.7658 -DE/DX = 0.0 ! ! A4 A(6,1,7) 52.4194 145.4108 108.1905 -DE/DX = 0.0 ! ! A5 A(6,1,12) 149.8113 96.049 109.6106 -DE/DX = 0.0 ! ! A6 A(7,1,12) 117.9499 116.4731 106.6539 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.7643 125.3202 125.3202 -DE/DX = 0.0 ! ! A8 A(1,2,8) 116.4872 118.9689 115.706 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.7482 115.706 118.9689 -DE/DX = 0.0 ! ! A10 A(2,3,4) 13.1291 112.6437 28.1259 -DE/DX = 0.0 ! ! A11 A(2,3,13) 121.3959 109.7875 121.8594 -DE/DX = 0.0 ! ! A12 A(2,3,14) 121.5017 109.7658 121.6669 -DE/DX = 0.0 ! ! A13 A(4,3,13) 117.7255 108.1905 145.4108 -DE/DX = 0.0 ! ! A14 A(4,3,14) 123.7027 109.6106 96.049 -DE/DX = 0.0 ! ! A15 A(13,3,14) 117.092 106.6539 116.4731 -DE/DX = 0.0 ! ! A16 A(3,4,5) 13.1291 112.6437 28.1259 -DE/DX = 0.0 ! ! A17 A(3,4,15) 123.7027 109.6106 96.049 -DE/DX = 0.0 ! ! A18 A(3,4,16) 117.7255 108.1905 145.4108 -DE/DX = 0.0 ! ! A19 A(5,4,15) 121.5017 109.7658 121.6669 -DE/DX = 0.0 ! ! A20 A(5,4,16) 121.3959 109.7875 121.8594 -DE/DX = 0.0 ! ! A21 A(15,4,16) 117.092 106.6539 116.4731 -DE/DX = 0.0 ! ! A22 A(4,5,6) 125.7643 125.3202 125.3202 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.7482 115.706 118.9689 -DE/DX = 0.0 ! ! A24 A(6,5,9) 116.4872 118.9689 115.706 -DE/DX = 0.0 ! ! A25 A(1,6,5) 77.2797 28.1259 112.6437 -DE/DX = 0.0 ! ! A26 A(1,6,10) 149.8113 96.049 109.6106 -DE/DX = 0.0 ! ! A27 A(1,6,11) 52.4194 145.4108 108.1905 -DE/DX = 0.0 ! ! A28 A(5,6,10) 121.1551 121.6669 109.7658 -DE/DX = 0.0 ! ! A29 A(5,6,11) 120.7471 121.8594 109.7875 -DE/DX = 0.0 ! ! A30 A(10,6,11) 117.9499 116.4731 106.6539 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 154.8189 26.236 -118.6013 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -25.3688 -152.9275 60.5865 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -174.6963 179.5484 120.7643 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 5.116 0.3848 -60.0479 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 0.7919 -0.7281 3.8328 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -179.3958 -179.8917 -176.9794 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 48.1863 22.8354 -57.4787 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -33.3779 -137.7815 58.4542 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 33.3779 137.7815 -58.4542 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -98.4358 -19.3831 64.0671 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -48.1863 -22.8354 57.4787 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 98.4358 19.3831 -64.0671 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -99.052 -118.6013 26.236 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.5127 120.7643 179.5484 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 4.6935 3.8328 -0.7281 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 81.1378 60.5865 -152.9275 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 3.6771 -60.0479 0.3848 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -175.1167 -176.9794 -179.8917 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -95.4218 -57.4787 22.8354 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 70.2713 58.4542 -137.7815 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -70.2713 -58.4542 137.7815 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 14.3069 64.0671 -19.3831 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 95.4218 57.4787 -22.8354 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -14.3069 -64.0671 19.3831 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 99.052 118.6013 -26.236 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -81.1378 -60.5865 152.9275 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -4.6935 -3.8328 0.7281 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 175.1167 176.9794 179.8917 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.5127 -120.7643 -179.5484 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -3.6771 60.0479 -0.3848 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -154.8189 -26.236 118.6013 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -0.7919 0.7281 -3.8328 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 174.6963 -179.5484 -120.7643 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 25.3688 152.9275 -60.5865 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 179.3958 179.8917 176.9794 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -5.116 -0.3848 60.0479 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.136575 -0.031063 2.271316 2 6 0 -7.472390 1.088890 2.741102 3 6 0 -8.058212 2.196833 3.272016 4 6 0 -5.145050 -2.339506 -0.558484 5 6 0 -5.730872 -1.231562 -0.027570 6 6 0 -5.066687 -0.111610 0.442216 7 1 0 -7.594046 -0.891534 1.947470 8 1 0 -6.398754 1.070981 2.679334 9 1 0 -6.804508 -1.213654 0.034198 10 1 0 -3.995522 -0.053707 0.425246 11 1 0 -5.609215 0.748862 0.766062 12 1 0 -9.207739 -0.088966 2.288286 13 1 0 -7.478379 3.048966 3.564400 14 1 0 -9.117949 2.247935 3.433714 15 1 0 -4.085313 -2.390607 -0.720182 16 1 0 -5.724883 -3.191639 -0.850868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384245 0.000000 3 C 2.443576 1.361101 0.000000 4 C 4.720794 5.296950 6.613442 0.000000 5 C 3.537440 4.010353 5.296950 1.361101 0.000000 6 C 3.574396 3.537440 4.720794 2.443576 1.384245 7 H 1.067532 2.136991 3.392327 3.791308 2.736389 8 H 2.097857 1.075561 2.091080 4.866894 3.615951 9 H 2.859654 3.615951 4.866894 2.091080 1.075561 10 H 4.533961 4.330973 5.447428 2.741171 2.145652 11 H 3.043291 2.736389 3.791308 3.392327 2.136991 12 H 1.072863 2.145652 2.741171 5.447428 4.330973 13 H 3.404683 2.125972 1.071366 7.174833 5.854823 14 H 2.740090 2.128606 1.073220 7.264034 5.963194 15 H 5.561406 5.963194 7.264034 1.073220 2.128606 16 H 5.055050 5.854823 7.174833 1.071366 2.125972 6 7 8 9 10 6 C 0.000000 7 H 3.043291 0.000000 8 H 2.859654 2.411600 0.000000 9 H 2.097857 2.094694 3.518656 0.000000 10 H 1.072863 3.996060 3.481574 3.064114 0.000000 11 H 1.067532 2.833051 2.094694 2.411600 1.834196 12 H 4.533961 1.834196 3.064114 3.481574 5.535284 13 H 5.055050 4.260913 2.421024 5.575514 5.622380 14 H 5.561406 3.793081 3.057505 5.375064 6.370847 15 H 2.740090 4.655621 5.375064 3.057505 2.604069 16 H 3.404683 4.076144 5.575514 2.421024 3.803390 11 12 13 14 15 11 H 0.000000 12 H 3.996060 0.000000 13 H 4.076144 3.803390 0.000000 14 H 4.655621 2.604069 1.829459 0.000000 15 H 3.793081 6.370847 7.710999 8.006145 0.000000 16 H 4.260913 5.622380 7.843117 7.710999 1.829459 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534944 0.040274 0.914550 2 6 0 -0.870759 1.160226 1.384336 3 6 0 -1.456581 2.268169 1.915250 4 6 0 1.456581 -2.268169 -1.915250 5 6 0 0.870759 -1.160226 -1.384336 6 6 0 1.534944 -0.040274 -0.914550 7 1 0 -0.992415 -0.820198 0.590704 8 1 0 0.202877 1.142317 1.322568 9 1 0 -0.202877 -1.142317 -1.322568 10 1 0 2.606108 0.017630 -0.931520 11 1 0 0.992415 0.820198 -0.590704 12 1 0 -2.606108 -0.017630 0.931520 13 1 0 -0.876748 3.120302 2.207634 14 1 0 -2.516318 2.319271 2.076948 15 1 0 2.516318 -2.319271 -2.076948 16 1 0 0.876748 -3.120302 -2.207634 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1982741 1.0687271 0.9693072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17880 -11.17879 -11.17817 -11.17806 -11.17606 Alpha occ. eigenvalues -- -11.17605 -1.07679 -1.07230 -0.91968 -0.91420 Alpha occ. eigenvalues -- -0.76507 -0.75491 -0.67170 -0.65079 -0.60902 Alpha occ. eigenvalues -- -0.60687 -0.54670 -0.54301 -0.51084 -0.49978 Alpha occ. eigenvalues -- -0.41789 -0.41585 -0.16129 Alpha virt. eigenvalues -- -0.04425 0.22928 0.22976 0.27266 0.30320 Alpha virt. eigenvalues -- 0.31152 0.31462 0.33419 0.35360 0.38001 Alpha virt. eigenvalues -- 0.38414 0.39613 0.46166 0.52097 0.55003 Alpha virt. eigenvalues -- 0.58338 0.60237 0.83944 0.88787 0.89114 Alpha virt. eigenvalues -- 0.91951 0.98282 0.99672 1.03136 1.03757 Alpha virt. eigenvalues -- 1.06512 1.06533 1.08852 1.10533 1.10846 Alpha virt. eigenvalues -- 1.11912 1.12837 1.22809 1.31427 1.31792 Alpha virt. eigenvalues -- 1.35064 1.35434 1.40393 1.41142 1.42909 Alpha virt. eigenvalues -- 1.43527 1.54283 1.58000 1.61082 1.68767 Alpha virt. eigenvalues -- 1.76766 1.78501 1.82609 1.88097 2.06844 Alpha virt. eigenvalues -- 2.09717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.380801 0.407322 -0.095569 0.000191 -0.005018 -0.007058 2 C 0.407322 5.260476 0.445249 0.000001 0.000359 -0.005018 3 C -0.095569 0.445249 5.301346 0.000000 0.000001 0.000191 4 C 0.000191 0.000001 0.000000 5.301346 0.445249 -0.095569 5 C -0.005018 0.000359 0.000001 0.445249 5.260476 0.407322 6 C -0.007058 -0.005018 0.000191 -0.095569 0.407322 5.380801 7 H 0.378727 -0.047372 0.002348 -0.000285 0.002052 0.003840 8 H -0.040888 0.381294 -0.035599 -0.000030 0.000211 0.008673 9 H 0.008673 0.000211 -0.000030 -0.035599 0.381294 -0.040888 10 H 0.000021 0.000038 -0.000001 0.002040 -0.052280 0.391741 11 H 0.003840 0.002052 -0.000285 0.002348 -0.047372 0.378727 12 H 0.391741 -0.052280 0.002040 -0.000001 0.000038 0.000021 13 H 0.002294 -0.048590 0.393856 0.000000 0.000000 0.000002 14 H 0.001239 -0.053361 0.396310 0.000000 0.000000 -0.000001 15 H -0.000001 0.000000 0.000000 0.396310 -0.053361 0.001239 16 H 0.000002 0.000000 0.000000 0.393856 -0.048590 0.002294 7 8 9 10 11 12 1 C 0.378727 -0.040888 0.008673 0.000021 0.003840 0.391741 2 C -0.047372 0.381294 0.000211 0.000038 0.002052 -0.052280 3 C 0.002348 -0.035599 -0.000030 -0.000001 -0.000285 0.002040 4 C -0.000285 -0.000030 -0.035599 0.002040 0.002348 -0.000001 5 C 0.002052 0.000211 0.381294 -0.052280 -0.047372 0.000038 6 C 0.003840 0.008673 -0.040888 0.391741 0.378727 0.000021 7 H 0.443412 0.000829 -0.002424 0.000001 -0.000690 -0.017829 8 H 0.000829 0.453265 -0.000348 -0.000037 -0.002424 0.002014 9 H -0.002424 -0.000348 0.453265 0.002014 0.000829 -0.000037 10 H 0.000001 -0.000037 0.002014 0.454531 -0.017829 0.000000 11 H -0.000690 -0.002424 0.000829 -0.017829 0.443412 0.000001 12 H -0.017829 0.002014 -0.000037 0.000000 0.000001 0.454531 13 H -0.000043 -0.001300 0.000000 0.000000 -0.000005 0.000012 14 H 0.000021 0.001909 0.000000 0.000000 -0.000001 0.001540 15 H -0.000001 0.000000 0.001909 0.001540 0.000021 0.000000 16 H -0.000005 0.000000 -0.001300 0.000012 -0.000043 0.000000 13 14 15 16 1 C 0.002294 0.001239 -0.000001 0.000002 2 C -0.048590 -0.053361 0.000000 0.000000 3 C 0.393856 0.396310 0.000000 0.000000 4 C 0.000000 0.000000 0.396310 0.393856 5 C 0.000000 0.000000 -0.053361 -0.048590 6 C 0.000002 -0.000001 0.001239 0.002294 7 H -0.000043 0.000021 -0.000001 -0.000005 8 H -0.001300 0.001909 0.000000 0.000000 9 H 0.000000 0.000000 0.001909 -0.001300 10 H 0.000000 0.000000 0.001540 0.000012 11 H -0.000005 -0.000001 0.000021 -0.000043 12 H 0.000012 0.001540 0.000000 0.000000 13 H 0.452413 -0.020005 0.000000 0.000000 14 H -0.020005 0.455221 0.000000 0.000000 15 H 0.000000 0.000000 0.455221 -0.020005 16 H 0.000000 0.000000 -0.020005 0.452413 Mulliken atomic charges: 1 1 C -0.426317 2 C -0.290382 3 C -0.409857 4 C -0.409857 5 C -0.290382 6 C -0.426317 7 H 0.237420 8 H 0.232432 9 H 0.232432 10 H 0.218211 11 H 0.237420 12 H 0.218211 13 H 0.221365 14 H 0.217128 15 H 0.217128 16 H 0.221365 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029313 2 C -0.057949 3 C 0.028636 4 C 0.028636 5 C -0.057949 6 C 0.029313 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1178.8409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3628 YY= -36.6268 ZZ= -43.2338 XY= 0.2749 XZ= -0.9613 YZ= 3.6492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0450 YY= 1.7811 ZZ= -4.8260 XY= 0.2749 XZ= -0.9613 YZ= 3.6492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -442.3789 YYYY= -564.1854 ZZZZ= -618.4258 XXXY= 155.1744 XXXZ= 186.6544 YYYX= 168.9455 YYYZ= -202.7130 ZZZX= 234.7564 ZZZY= -247.6593 XXYY= -176.1854 XXZZ= -171.2203 YYZZ= -168.2256 XXYZ= -65.9347 YYXZ= 58.8949 ZZXY= 49.2785 N-N= 1.946996025752D+02 E-N=-9.269751396746D+02 KE= 2.310541890437D+02 Symmetry AG KE= 1.144525207321D+02 Symmetry AU KE= 1.166016683117D+02 1|1|UNPC-CHWS-273|FTS|RHF|3-21G|C6H10|DF910|13-Mar-2013|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-8.1365747 866,-0.0310627373,2.2713158289|C,-7.472389876,1.08888963,2.7411022974| C,-8.0582118807,2.196833174,3.2720160221|C,-5.1450499796,-2.3395057747 ,-0.5584840223|C,-5.7308719843,-1.2315622307,-0.0275702977|C,-5.066687 0737,-0.1116098634,0.4422161708|H,-7.5940464128,-0.8915342466,1.947470 4106|H,-6.3987535424,1.0709811522,2.6793340121|H,-6.804508318,-1.21365 37529,0.0341979876|H,-3.9955224817,-0.0537065241,0.4252458194|H,-5.609 2154475,0.7488616459,0.7660615892|H,-9.2077393786,-0.0889660766,2.2882 861803|H,-7.4783789391,3.0489660179,3.5644002921|H,-9.1179491472,2.247 9348887,3.4337140335|H,-4.0853127131,-2.3906074894,-0.7201820338|H,-5. 7248829212,-3.1916386186,-0.8508682924||Version=EM64W-G09RevC.01|State =1-AG|HF=-231.4635038|RMSD=4.288e-009|RMSF=1.483e-005|Dipole=0.,0.,0.| Quadrupole=2.263867,1.3241698,-3.5880368,0.2043455,-0.7146809,2.713069 1|PG=CI [X(C6H10)]||@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 3 minutes 43.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 12:05:34 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: H:\Chem labs\Year 3\Computational\Bearpark\Boat-Chair\Boat\anti-Ci_QST2_TS_calc.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-8.1365747866,-0.0310627373,2.2713158289 C,0,-7.472389876,1.08888963,2.7411022974 C,0,-8.0582118807,2.196833174,3.2720160221 C,0,-5.1450499796,-2.3395057747,-0.5584840223 C,0,-5.7308719843,-1.2315622307,-0.0275702977 C,0,-5.0666870737,-0.1116098634,0.4422161708 H,0,-7.5940464128,-0.8915342466,1.9474704106 H,0,-6.3987535424,1.0709811522,2.6793340121 H,0,-6.804508318,-1.2136537529,0.0341979876 H,0,-3.9955224817,-0.0537065241,0.4252458194 H,0,-5.6092154475,0.7488616459,0.7660615892 H,0,-9.2077393786,-0.0889660766,2.2882861803 H,0,-7.4783789391,3.0489660179,3.5644002921 H,0,-9.1179491472,2.2479348887,3.4337140335 H,0,-4.0853127131,-2.3906074894,-0.7201820338 H,0,-5.7248829212,-3.1916386186,-0.8508682924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3842 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.5744 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0675 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0729 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3611 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0756 calculate D2E/DX2 analytically ! ! R7 R(3,4) 6.6134 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0714 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3611 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0732 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0714 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3842 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0756 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0729 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0675 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 77.2797 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7471 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 121.1551 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 52.4194 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 149.8113 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 117.9499 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.7643 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 116.4872 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.7482 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 13.1291 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 121.3959 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 121.5017 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 117.7255 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 123.7027 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 117.092 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 13.1291 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 123.7027 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 117.7255 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 121.5017 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 121.3959 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 117.092 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 125.7643 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.7482 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 116.4872 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 77.2797 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 149.8113 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 52.4194 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 121.1551 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 120.7471 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 117.9499 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 154.8189 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -25.3688 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -174.6963 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 5.116 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 0.7919 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -179.3958 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 48.1863 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -33.3779 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 33.3779 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -98.4358 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 180.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -48.1863 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 98.4358 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -99.052 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.5127 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 4.6935 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 81.1378 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 3.6771 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -175.1167 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -95.4218 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 70.2713 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -70.2713 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 14.3069 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 95.4218 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 180.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -14.3069 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 99.052 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -81.1378 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -4.6935 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 175.1167 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.5127 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -3.6771 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -154.8189 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -0.7919 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 174.6963 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 25.3688 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 179.3958 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -5.116 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 -8.136575 -0.031063 2.271316 2 6 0 -7.472390 1.088890 2.741102 3 6 0 -8.058212 2.196833 3.272016 4 6 0 -5.145050 -2.339506 -0.558484 5 6 0 -5.730872 -1.231562 -0.027570 6 6 0 -5.066687 -0.111610 0.442216 7 1 0 -7.594046 -0.891534 1.947470 8 1 0 -6.398754 1.070981 2.679334 9 1 0 -6.804508 -1.213654 0.034198 10 1 0 -3.995522 -0.053707 0.425246 11 1 0 -5.609215 0.748862 0.766062 12 1 0 -9.207739 -0.088966 2.288286 13 1 0 -7.478379 3.048966 3.564400 14 1 0 -9.117949 2.247935 3.433714 15 1 0 -4.085313 -2.390607 -0.720182 16 1 0 -5.724883 -3.191639 -0.850868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384245 0.000000 3 C 2.443576 1.361101 0.000000 4 C 4.720794 5.296950 6.613442 0.000000 5 C 3.537440 4.010353 5.296950 1.361101 0.000000 6 C 3.574396 3.537440 4.720794 2.443576 1.384245 7 H 1.067532 2.136991 3.392327 3.791308 2.736389 8 H 2.097857 1.075561 2.091080 4.866894 3.615951 9 H 2.859654 3.615951 4.866894 2.091080 1.075561 10 H 4.533961 4.330973 5.447428 2.741171 2.145652 11 H 3.043291 2.736389 3.791308 3.392327 2.136991 12 H 1.072863 2.145652 2.741171 5.447428 4.330973 13 H 3.404683 2.125972 1.071366 7.174833 5.854823 14 H 2.740090 2.128606 1.073220 7.264034 5.963194 15 H 5.561406 5.963194 7.264034 1.073220 2.128606 16 H 5.055050 5.854823 7.174833 1.071366 2.125972 6 7 8 9 10 6 C 0.000000 7 H 3.043291 0.000000 8 H 2.859654 2.411600 0.000000 9 H 2.097857 2.094694 3.518656 0.000000 10 H 1.072863 3.996060 3.481574 3.064114 0.000000 11 H 1.067532 2.833051 2.094694 2.411600 1.834196 12 H 4.533961 1.834196 3.064114 3.481574 5.535284 13 H 5.055050 4.260913 2.421024 5.575514 5.622380 14 H 5.561406 3.793081 3.057505 5.375064 6.370847 15 H 2.740090 4.655621 5.375064 3.057505 2.604069 16 H 3.404683 4.076144 5.575514 2.421024 3.803390 11 12 13 14 15 11 H 0.000000 12 H 3.996060 0.000000 13 H 4.076144 3.803390 0.000000 14 H 4.655621 2.604069 1.829459 0.000000 15 H 3.793081 6.370847 7.710999 8.006145 0.000000 16 H 4.260913 5.622380 7.843117 7.710999 1.829459 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534944 0.040274 0.914550 2 6 0 -0.870759 1.160226 1.384336 3 6 0 -1.456581 2.268169 1.915250 4 6 0 1.456581 -2.268169 -1.915250 5 6 0 0.870759 -1.160226 -1.384336 6 6 0 1.534944 -0.040274 -0.914550 7 1 0 -0.992415 -0.820198 0.590704 8 1 0 0.202877 1.142317 1.322568 9 1 0 -0.202877 -1.142317 -1.322568 10 1 0 2.606108 0.017630 -0.931520 11 1 0 0.992415 0.820198 -0.590704 12 1 0 -2.606108 -0.017630 0.931520 13 1 0 -0.876748 3.120302 2.207634 14 1 0 -2.516318 2.319271 2.076948 15 1 0 2.516318 -2.319271 -2.076948 16 1 0 0.876748 -3.120302 -2.207634 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1982741 1.0687271 0.9693072 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 194.6996025752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: H:\Chem labs\Year 3\Computational\Bearpark\Boat-Chair\Boat\anti-Ci_QST2_TS_calc.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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) 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) = -231.463503807 A.U. after 1 cycles Convg = 0.7745D-09 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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= 5.89D+02 2.40D+01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 7.44D+01 2.02D+00. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 8.04D+00 7.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 1.21D-01 7.68D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.16D-03 6.96D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.09D-05 9.26D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 1.79D-07 1.05D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.12D-09 1.53D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.25D-11 2.06D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.02D-13 2.44D-07. Inverted reduced A of dimension 29 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= 9.36D-02 1.36D-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= 6.77D-03 3.49D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 9.22D-05 2.51D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 9.08D-07 1.81D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 6.73D-09 1.69D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 5.01D-11 1.25D-06. 17 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.35D-13 1.25D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.57D-15 6.88D-09. Inverted reduced A of dimension 165 with in-core refinement. Isotropic polarizability for W= 0.000000 223.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17880 -11.17879 -11.17817 -11.17806 -11.17606 Alpha occ. eigenvalues -- -11.17605 -1.07679 -1.07230 -0.91968 -0.91420 Alpha occ. eigenvalues -- -0.76507 -0.75491 -0.67170 -0.65079 -0.60902 Alpha occ. eigenvalues -- -0.60687 -0.54670 -0.54301 -0.51084 -0.49978 Alpha occ. eigenvalues -- -0.41789 -0.41585 -0.16129 Alpha virt. eigenvalues -- -0.04425 0.22928 0.22976 0.27266 0.30320 Alpha virt. eigenvalues -- 0.31152 0.31462 0.33419 0.35360 0.38001 Alpha virt. eigenvalues -- 0.38414 0.39613 0.46166 0.52097 0.55003 Alpha virt. eigenvalues -- 0.58338 0.60237 0.83944 0.88787 0.89114 Alpha virt. eigenvalues -- 0.91951 0.98282 0.99672 1.03136 1.03757 Alpha virt. eigenvalues -- 1.06512 1.06533 1.08852 1.10533 1.10846 Alpha virt. eigenvalues -- 1.11912 1.12837 1.22809 1.31427 1.31792 Alpha virt. eigenvalues -- 1.35064 1.35434 1.40393 1.41142 1.42909 Alpha virt. eigenvalues -- 1.43527 1.54283 1.58000 1.61082 1.68767 Alpha virt. eigenvalues -- 1.76766 1.78501 1.82609 1.88097 2.06844 Alpha virt. eigenvalues -- 2.09717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.380801 0.407322 -0.095569 0.000191 -0.005018 -0.007058 2 C 0.407322 5.260476 0.445249 0.000001 0.000359 -0.005018 3 C -0.095569 0.445249 5.301346 0.000000 0.000001 0.000191 4 C 0.000191 0.000001 0.000000 5.301346 0.445249 -0.095569 5 C -0.005018 0.000359 0.000001 0.445249 5.260476 0.407322 6 C -0.007058 -0.005018 0.000191 -0.095569 0.407322 5.380801 7 H 0.378727 -0.047372 0.002348 -0.000285 0.002052 0.003840 8 H -0.040888 0.381294 -0.035599 -0.000030 0.000211 0.008673 9 H 0.008673 0.000211 -0.000030 -0.035599 0.381294 -0.040888 10 H 0.000021 0.000038 -0.000001 0.002040 -0.052280 0.391741 11 H 0.003840 0.002052 -0.000285 0.002348 -0.047372 0.378727 12 H 0.391741 -0.052280 0.002040 -0.000001 0.000038 0.000021 13 H 0.002294 -0.048590 0.393856 0.000000 0.000000 0.000002 14 H 0.001239 -0.053361 0.396310 0.000000 0.000000 -0.000001 15 H -0.000001 0.000000 0.000000 0.396310 -0.053361 0.001239 16 H 0.000002 0.000000 0.000000 0.393856 -0.048590 0.002294 7 8 9 10 11 12 1 C 0.378727 -0.040888 0.008673 0.000021 0.003840 0.391741 2 C -0.047372 0.381294 0.000211 0.000038 0.002052 -0.052280 3 C 0.002348 -0.035599 -0.000030 -0.000001 -0.000285 0.002040 4 C -0.000285 -0.000030 -0.035599 0.002040 0.002348 -0.000001 5 C 0.002052 0.000211 0.381294 -0.052280 -0.047372 0.000038 6 C 0.003840 0.008673 -0.040888 0.391741 0.378727 0.000021 7 H 0.443412 0.000829 -0.002424 0.000001 -0.000690 -0.017829 8 H 0.000829 0.453265 -0.000348 -0.000037 -0.002424 0.002014 9 H -0.002424 -0.000348 0.453265 0.002014 0.000829 -0.000037 10 H 0.000001 -0.000037 0.002014 0.454531 -0.017829 0.000000 11 H -0.000690 -0.002424 0.000829 -0.017829 0.443412 0.000001 12 H -0.017829 0.002014 -0.000037 0.000000 0.000001 0.454531 13 H -0.000043 -0.001300 0.000000 0.000000 -0.000005 0.000012 14 H 0.000021 0.001909 0.000000 0.000000 -0.000001 0.001540 15 H -0.000001 0.000000 0.001909 0.001540 0.000021 0.000000 16 H -0.000005 0.000000 -0.001300 0.000012 -0.000043 0.000000 13 14 15 16 1 C 0.002294 0.001239 -0.000001 0.000002 2 C -0.048590 -0.053361 0.000000 0.000000 3 C 0.393856 0.396310 0.000000 0.000000 4 C 0.000000 0.000000 0.396310 0.393856 5 C 0.000000 0.000000 -0.053361 -0.048590 6 C 0.000002 -0.000001 0.001239 0.002294 7 H -0.000043 0.000021 -0.000001 -0.000005 8 H -0.001300 0.001909 0.000000 0.000000 9 H 0.000000 0.000000 0.001909 -0.001300 10 H 0.000000 0.000000 0.001540 0.000012 11 H -0.000005 -0.000001 0.000021 -0.000043 12 H 0.000012 0.001540 0.000000 0.000000 13 H 0.452413 -0.020005 0.000000 0.000000 14 H -0.020005 0.455221 0.000000 0.000000 15 H 0.000000 0.000000 0.455221 -0.020005 16 H 0.000000 0.000000 -0.020005 0.452413 Mulliken atomic charges: 1 1 C -0.426317 2 C -0.290382 3 C -0.409856 4 C -0.409856 5 C -0.290382 6 C -0.426317 7 H 0.237420 8 H 0.232432 9 H 0.232432 10 H 0.218211 11 H 0.237420 12 H 0.218211 13 H 0.221365 14 H 0.217128 15 H 0.217128 16 H 0.221365 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029313 2 C -0.057949 3 C 0.028636 4 C 0.028636 5 C -0.057949 6 C 0.029313 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.336354 2 C -0.420701 3 C -0.094274 4 C -0.094274 5 C -0.420701 6 C 0.336354 7 H 0.007836 8 H 0.052444 9 H 0.052444 10 H 0.045249 11 H 0.007836 12 H 0.045249 13 H 0.014888 14 H 0.058203 15 H 0.058203 16 H 0.014888 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.389439 2 C -0.368257 3 C -0.021183 4 C -0.021183 5 C -0.368257 6 C 0.389439 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): = 1178.8409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3628 YY= -36.6268 ZZ= -43.2338 XY= 0.2749 XZ= -0.9613 YZ= 3.6492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0450 YY= 1.7811 ZZ= -4.8260 XY= 0.2749 XZ= -0.9613 YZ= 3.6492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -442.3789 YYYY= -564.1854 ZZZZ= -618.4258 XXXY= 155.1744 XXXZ= 186.6544 YYYX= 168.9455 YYYZ= -202.7130 ZZZX= 234.7564 ZZZY= -247.6593 XXYY= -176.1854 XXZZ= -171.2203 YYZZ= -168.2256 XXYZ= -65.9347 YYXZ= 58.8949 ZZXY= 49.2785 N-N= 1.946996025752D+02 E-N=-9.269751396408D+02 KE= 2.310541890028D+02 Symmetry AG KE= 1.144525207183D+02 Symmetry AU KE= 1.166016682845D+02 Exact polarizability: 264.065-148.507 192.230-199.285 169.584 215.511 Approx polarizability: 317.141-188.397 216.365-244.742 200.483 249.312 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 --- -144.3444 -130.4884 -60.7717 -4.0036 -1.4611 -0.9459 Low frequencies --- 0.0004 0.0005 0.0009 ****** 3 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 AU AG AU Frequencies -- -144.3444 -130.4884 -60.7717 Red. masses -- 1.4737 3.0737 2.7881 Frc consts -- 0.0181 0.0308 0.0061 IR Inten -- 27.7517 0.0000 0.5247 Raman Activ -- 0.0000 73.8412 0.0000 Depolar (P) -- 0.0000 0.6634 0.0000 Depolar (U) -- 0.0000 0.7976 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.15 0.11 -0.07 0.16 -0.08 0.09 2 6 0.01 -0.05 0.10 0.01 0.15 0.05 0.00 0.05 0.02 3 6 0.02 0.04 -0.08 -0.12 0.04 0.12 -0.16 0.03 -0.11 4 6 0.02 0.04 -0.08 0.12 -0.04 -0.12 -0.16 0.03 -0.11 5 6 0.01 -0.05 0.10 -0.01 -0.15 -0.05 0.00 0.05 0.02 6 6 -0.02 0.01 -0.02 -0.15 -0.11 0.07 0.16 -0.08 0.09 7 1 -0.06 -0.10 0.22 0.26 0.24 -0.21 0.28 -0.04 0.19 8 1 0.02 -0.19 0.35 0.01 0.28 0.08 0.00 0.18 0.08 9 1 0.02 -0.19 0.35 -0.01 -0.28 -0.08 0.00 0.18 0.08 10 1 -0.04 0.15 -0.28 -0.16 0.05 0.01 0.16 -0.22 0.09 11 1 -0.06 -0.10 0.22 -0.26 -0.24 0.21 0.28 -0.04 0.19 12 1 -0.04 0.15 -0.28 0.16 -0.05 -0.01 0.16 -0.22 0.09 13 1 0.06 -0.03 0.04 -0.21 0.07 0.22 -0.27 0.12 -0.14 14 1 -0.01 0.18 -0.34 -0.13 -0.07 0.06 -0.17 -0.07 -0.20 15 1 -0.01 0.18 -0.34 0.13 0.07 -0.06 -0.17 -0.07 -0.20 16 1 0.06 -0.03 0.04 0.21 -0.07 -0.22 -0.27 0.12 -0.14 4 5 6 AU AG AG Frequencies -- 128.0869 128.5189 208.3117 Red. masses -- 2.7256 4.6576 2.0383 Frc consts -- 0.0263 0.0453 0.0521 IR Inten -- 0.3440 0.0000 0.0000 Raman Activ -- 0.0000 353.8727 121.8325 Depolar (P) -- 0.0000 0.3197 0.3269 Depolar (U) -- 0.0000 0.4845 0.4927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.17 0.22 -0.08 -0.19 0.04 0.00 0.04 2 6 -0.01 -0.02 -0.05 0.16 -0.08 -0.10 0.02 -0.05 0.18 3 6 0.10 0.08 -0.12 0.09 -0.11 -0.13 -0.03 0.05 -0.07 4 6 0.10 0.08 -0.12 -0.09 0.11 0.13 0.03 -0.05 0.07 5 6 -0.01 -0.02 -0.05 -0.16 0.08 0.10 -0.02 0.05 -0.18 6 6 -0.10 -0.06 0.17 -0.22 0.08 0.19 -0.04 0.00 -0.04 7 1 -0.16 -0.08 0.13 0.27 -0.06 -0.13 0.05 -0.01 0.07 8 1 -0.02 -0.06 -0.20 0.16 -0.06 0.01 0.03 -0.14 0.44 9 1 -0.02 -0.06 -0.20 -0.16 0.06 -0.01 -0.03 0.14 -0.44 10 1 -0.10 -0.05 0.34 -0.22 0.12 0.25 -0.03 -0.06 0.16 11 1 -0.16 -0.08 0.13 -0.27 0.06 0.13 -0.05 0.01 -0.07 12 1 -0.10 -0.05 0.34 0.22 -0.12 -0.25 0.03 0.06 -0.16 13 1 0.18 0.10 -0.35 0.04 -0.09 -0.07 -0.04 0.01 0.05 14 1 0.13 0.13 0.05 0.08 -0.14 -0.20 -0.08 0.17 -0.40 15 1 0.13 0.13 0.05 -0.08 0.14 0.20 0.08 -0.17 0.40 16 1 0.18 0.10 -0.35 -0.04 0.09 0.07 0.04 -0.01 -0.05 7 8 9 AU AG AG Frequencies -- 472.8301 480.8020 576.3656 Red. masses -- 1.9473 1.8961 1.0315 Frc consts -- 0.2565 0.2583 0.2019 IR Inten -- 276.1260 0.0000 0.0000 Raman Activ -- 0.0000 45.6310 8.2512 Depolar (P) -- 0.0000 0.4319 0.5215 Depolar (U) -- 0.0000 0.6032 0.6855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.05 -0.04 0.09 0.05 -0.02 -0.01 0.00 2 6 0.14 -0.01 0.00 0.13 0.00 -0.02 0.00 -0.01 0.00 3 6 -0.05 -0.09 -0.05 -0.05 -0.09 -0.03 0.01 0.00 -0.02 4 6 -0.05 -0.09 -0.05 0.05 0.09 0.03 -0.01 0.00 0.02 5 6 0.14 -0.01 0.00 -0.13 0.00 0.02 0.00 0.01 0.00 6 6 -0.04 0.09 0.05 0.04 -0.09 -0.05 0.02 0.01 0.00 7 1 -0.28 0.00 -0.09 -0.27 -0.05 0.03 -0.04 0.15 -0.42 8 1 0.13 -0.01 -0.01 0.13 0.00 -0.01 -0.01 0.02 -0.02 9 1 0.13 -0.01 -0.01 -0.13 0.00 0.01 0.01 -0.02 0.02 10 1 -0.06 0.33 0.19 0.05 -0.35 -0.14 0.00 0.16 -0.43 11 1 -0.28 0.00 -0.09 0.27 0.05 -0.03 0.04 -0.15 0.42 12 1 -0.06 0.33 0.19 -0.05 0.35 0.14 0.00 -0.16 0.43 13 1 -0.27 0.05 0.00 -0.27 0.03 0.06 0.04 -0.08 0.12 14 1 -0.08 -0.32 -0.16 -0.08 -0.34 -0.15 -0.02 0.10 -0.23 15 1 -0.08 -0.32 -0.16 0.08 0.34 0.15 0.02 -0.10 0.23 16 1 -0.27 0.05 0.00 0.27 -0.03 -0.06 -0.04 0.08 -0.12 10 11 12 AU AU AG Frequencies -- 606.2975 610.9797 651.2018 Red. masses -- 1.3945 1.0551 1.2313 Frc consts -- 0.3020 0.2321 0.3076 IR Inten -- 49.7125 55.6662 0.0000 Raman Activ -- 0.0000 0.0000 127.5857 Depolar (P) -- 0.0000 0.0000 0.4396 Depolar (U) -- 0.0000 0.0000 0.6107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.00 0.00 -0.01 0.01 -0.02 0.03 2 6 0.00 0.05 -0.11 0.00 -0.02 0.04 -0.01 0.04 -0.08 3 6 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.02 4 6 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 -0.02 5 6 0.00 0.05 -0.11 0.00 -0.02 0.04 0.01 -0.04 0.08 6 6 -0.01 -0.02 0.03 0.00 0.00 -0.01 -0.01 0.02 -0.03 7 1 -0.03 -0.14 0.32 0.02 0.17 -0.41 0.03 -0.11 0.30 8 1 0.00 0.01 0.03 -0.01 -0.01 0.03 0.00 -0.02 0.07 9 1 0.00 0.01 0.03 -0.01 -0.01 0.03 0.00 0.02 -0.07 10 1 -0.01 0.00 0.10 0.01 -0.18 0.35 -0.01 0.03 0.01 11 1 -0.03 -0.14 0.32 0.02 0.17 -0.41 -0.03 0.11 -0.30 12 1 -0.01 0.00 0.10 0.01 -0.18 0.35 0.01 -0.03 -0.01 13 1 0.04 -0.20 0.49 0.05 -0.08 0.17 0.05 -0.20 0.50 14 1 -0.03 0.06 -0.24 -0.03 0.16 -0.29 -0.04 0.11 -0.27 15 1 -0.03 0.06 -0.24 -0.03 0.16 -0.29 0.04 -0.11 0.27 16 1 0.04 -0.20 0.49 0.05 -0.08 0.17 -0.05 0.20 -0.50 13 14 15 AU AG AU Frequencies -- 944.0631 957.2653 1013.6213 Red. masses -- 1.3341 1.3248 1.3762 Frc consts -- 0.7005 0.7153 0.8331 IR Inten -- 225.2520 0.0000 188.7829 Raman Activ -- 0.0000 385.1702 0.0000 Depolar (P) -- 0.0000 0.4597 0.0000 Depolar (U) -- 0.0000 0.6299 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.11 -0.02 0.04 -0.10 -0.01 -0.01 0.03 2 6 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.02 -0.04 3 6 -0.01 0.01 -0.03 0.01 -0.02 0.03 0.02 -0.05 0.10 4 6 -0.01 0.01 -0.03 -0.01 0.02 -0.03 0.02 -0.05 0.10 5 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.02 -0.04 6 6 0.01 -0.03 0.11 0.02 -0.04 0.10 -0.01 -0.01 0.03 7 1 0.03 0.17 -0.38 0.05 -0.13 0.44 0.03 0.04 -0.04 8 1 -0.01 -0.03 -0.05 0.00 -0.03 -0.01 -0.01 0.01 -0.09 9 1 -0.01 -0.03 -0.05 0.00 0.03 0.01 -0.01 0.01 -0.09 10 1 -0.01 0.14 -0.47 0.00 0.19 -0.41 -0.01 0.01 -0.18 11 1 0.03 0.17 -0.38 -0.05 0.13 -0.44 0.03 0.04 -0.04 12 1 -0.01 0.14 -0.47 0.00 -0.19 0.41 -0.01 0.01 -0.18 13 1 0.03 -0.10 0.22 -0.04 0.09 -0.19 -0.07 0.17 -0.35 14 1 0.01 -0.02 0.06 -0.02 0.04 -0.14 -0.06 0.16 -0.50 15 1 0.01 -0.02 0.06 0.02 -0.04 0.14 -0.06 0.16 -0.50 16 1 0.03 -0.10 0.22 0.04 -0.09 0.19 -0.07 0.17 -0.35 16 17 18 AG AU AG Frequencies -- 1015.7621 1053.3150 1055.7109 Red. masses -- 1.3950 1.1614 1.1716 Frc consts -- 0.8480 0.7592 0.7693 IR Inten -- 0.0000 23.6355 0.0000 Raman Activ -- 727.2163 0.0000 72.1100 Depolar (P) -- 0.6463 0.0000 0.5870 Depolar (U) -- 0.7852 0.0000 0.7398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 0.06 -0.03 0.00 0.06 -0.01 -0.01 2 6 0.00 -0.02 0.04 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.02 0.04 -0.10 -0.05 -0.01 0.01 -0.05 -0.02 0.01 4 6 0.02 -0.04 0.10 -0.05 -0.01 0.01 0.05 0.02 -0.01 5 6 0.00 0.02 -0.04 0.00 -0.01 0.00 0.00 0.01 0.01 6 6 0.00 -0.02 0.04 0.06 -0.03 0.00 -0.06 0.01 0.01 7 1 -0.02 -0.05 0.09 -0.26 -0.18 -0.10 -0.25 -0.20 -0.01 8 1 0.01 -0.02 0.08 0.00 0.24 0.01 0.00 0.22 0.06 9 1 -0.01 0.02 -0.08 0.00 0.24 0.01 0.00 -0.22 -0.06 10 1 -0.01 0.03 -0.22 0.03 0.34 0.08 -0.04 -0.32 -0.13 11 1 0.02 0.05 -0.09 -0.26 -0.18 -0.10 0.25 0.20 0.01 12 1 0.01 -0.03 0.22 0.03 0.34 0.08 0.04 0.32 0.13 13 1 0.06 -0.17 0.34 0.22 -0.15 -0.11 0.23 -0.16 -0.14 14 1 0.06 -0.16 0.49 -0.02 0.33 0.07 -0.02 0.34 0.08 15 1 -0.06 0.16 -0.49 -0.02 0.33 0.07 0.02 -0.34 -0.08 16 1 -0.06 0.17 -0.34 0.22 -0.15 -0.11 -0.23 0.16 0.14 19 20 21 AU AG AG Frequencies -- 1118.3387 1130.0988 1173.2113 Red. masses -- 2.0077 2.0684 1.1935 Frc consts -- 1.4794 1.5564 0.9679 IR Inten -- 290.6085 0.0000 0.0000 Raman Activ -- 0.0000 107.0320 312.7267 Depolar (P) -- 0.0000 0.7481 0.5954 Depolar (U) -- 0.0000 0.8559 0.7464 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.06 0.01 0.15 0.07 0.01 0.00 0.01 2 6 -0.04 -0.02 -0.02 -0.04 -0.02 -0.01 -0.01 0.02 -0.08 3 6 -0.02 -0.13 -0.05 -0.01 -0.13 -0.05 -0.01 0.00 0.02 4 6 -0.02 -0.13 -0.05 0.01 0.13 0.05 0.01 0.00 -0.02 5 6 -0.04 -0.02 -0.02 0.04 0.02 0.01 0.01 -0.02 0.08 6 6 0.02 0.14 0.06 -0.01 -0.15 -0.07 -0.01 0.00 -0.01 7 1 0.30 0.29 0.15 0.32 0.33 0.12 0.00 0.02 -0.06 8 1 -0.05 -0.07 0.08 -0.05 -0.03 -0.02 0.03 -0.30 0.58 9 1 -0.05 -0.07 0.08 0.05 0.03 0.02 -0.03 0.30 -0.58 10 1 0.04 -0.07 0.01 -0.03 0.08 0.06 -0.01 0.01 -0.12 11 1 0.30 0.29 0.15 -0.32 -0.33 -0.12 0.00 -0.02 0.06 12 1 0.04 -0.07 0.01 0.03 -0.08 -0.06 0.01 -0.01 0.12 13 1 0.30 -0.30 -0.18 0.29 -0.31 -0.14 -0.02 0.06 -0.15 14 1 0.02 0.15 0.06 0.02 0.11 0.04 0.01 -0.03 0.14 15 1 0.02 0.15 0.06 -0.02 -0.11 -0.04 -0.01 0.03 -0.14 16 1 0.30 -0.30 -0.18 -0.29 0.31 0.14 0.02 -0.06 0.15 22 23 24 AU AU AG Frequencies -- 1181.3005 1364.0371 1373.9933 Red. masses -- 1.2044 1.8049 1.8984 Frc consts -- 0.9902 1.9786 2.1116 IR Inten -- 22.8561 26.4333 0.0000 Raman Activ -- 0.0000 0.0000 3813.5818 Depolar (P) -- 0.0000 0.0000 0.5120 Depolar (U) -- 0.0000 0.0000 0.6772 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.10 -0.05 -0.01 0.11 0.06 0.02 2 6 0.00 0.02 -0.08 0.09 0.10 0.03 -0.11 -0.10 -0.03 3 6 -0.01 0.01 0.03 0.00 -0.05 -0.02 0.01 0.05 0.02 4 6 -0.01 0.01 0.03 0.00 -0.05 -0.02 -0.01 -0.05 -0.02 5 6 0.00 0.02 -0.08 0.09 0.10 0.03 0.11 0.10 0.03 6 6 0.01 -0.02 0.01 -0.10 -0.05 -0.01 -0.11 -0.06 -0.02 7 1 -0.05 0.01 -0.15 0.01 0.02 -0.03 -0.02 0.00 0.00 8 1 0.04 -0.29 0.57 0.11 0.44 0.27 -0.13 -0.41 -0.26 9 1 0.04 -0.29 0.57 0.11 0.44 0.27 0.13 0.41 0.26 10 1 0.01 0.01 0.10 -0.10 -0.32 -0.15 -0.11 -0.34 -0.15 11 1 -0.05 0.01 -0.15 0.01 0.02 -0.03 0.02 0.00 0.00 12 1 0.01 0.01 0.10 -0.10 -0.32 -0.15 0.11 0.34 0.15 13 1 -0.03 0.08 -0.13 0.13 -0.12 -0.10 -0.13 0.12 0.09 14 1 0.00 -0.02 0.13 0.03 0.04 0.07 -0.02 -0.09 -0.08 15 1 0.00 -0.02 0.13 0.03 0.04 0.07 0.02 0.09 0.08 16 1 -0.03 0.08 -0.13 0.13 -0.12 -0.10 0.13 -0.12 -0.09 25 26 27 AU AG AG Frequencies -- 1409.6109 1414.2690 1587.1815 Red. masses -- 1.8859 1.8272 1.2867 Frc consts -- 2.2079 2.1532 1.9098 IR Inten -- 297.1744 0.0000 0.0000 Raman Activ -- 0.0000 3453.8734 2526.8289 Depolar (P) -- 0.0000 0.3754 0.4624 Depolar (U) -- 0.0000 0.5459 0.6323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.03 -0.01 -0.01 0.03 0.00 0.00 2 6 0.14 -0.05 -0.03 -0.13 0.06 0.03 0.00 0.10 0.04 3 6 -0.11 0.05 0.03 0.11 -0.05 -0.03 -0.02 -0.01 0.00 4 6 -0.11 0.05 0.03 -0.11 0.05 0.03 0.02 0.01 0.00 5 6 0.14 -0.05 -0.03 0.13 -0.06 -0.03 0.00 -0.10 -0.04 6 6 -0.04 0.01 0.00 -0.03 0.01 0.01 -0.03 0.00 0.00 7 1 0.06 0.03 0.07 -0.06 -0.06 0.00 -0.28 -0.17 -0.07 8 1 0.13 -0.34 -0.22 -0.12 0.39 0.23 -0.03 -0.36 -0.16 9 1 0.13 -0.34 -0.22 0.12 -0.39 -0.23 0.03 0.36 0.16 10 1 -0.03 -0.21 -0.07 -0.01 -0.17 -0.07 -0.03 0.19 0.06 11 1 0.06 0.03 0.07 0.06 0.06 0.00 0.28 0.17 0.07 12 1 -0.03 -0.21 -0.07 0.01 0.17 0.07 0.03 -0.19 -0.06 13 1 0.00 0.00 0.02 0.01 -0.01 -0.02 0.28 -0.18 -0.11 14 1 -0.08 0.43 0.16 0.08 -0.42 -0.16 -0.04 -0.21 -0.08 15 1 -0.08 0.43 0.16 -0.08 0.42 0.16 0.04 0.21 0.08 16 1 0.00 0.00 0.02 -0.01 0.01 0.02 -0.28 0.18 0.11 28 29 30 AU AG AU Frequencies -- 1590.2126 1658.3808 1659.5156 Red. masses -- 1.2566 1.3377 1.3525 Frc consts -- 1.8722 2.1676 2.1945 IR Inten -- 20.6960 0.0000 47.7546 Raman Activ -- 0.0000 1610.5439 0.0000 Depolar (P) -- 0.0000 0.4278 0.0000 Depolar (U) -- 0.0000 0.5993 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.04 -0.09 -0.03 -0.04 -0.09 -0.03 2 6 -0.01 0.09 0.04 0.02 0.06 0.02 0.02 0.06 0.03 3 6 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 4 6 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 5 6 -0.01 0.09 0.04 -0.02 -0.06 -0.02 0.02 0.06 0.03 6 6 0.03 0.01 0.00 0.04 0.09 0.03 -0.04 -0.09 -0.03 7 1 -0.28 -0.18 -0.06 0.39 0.16 0.03 0.39 0.15 0.04 8 1 -0.02 -0.35 -0.15 0.02 -0.18 -0.08 0.01 -0.18 -0.07 9 1 -0.02 -0.35 -0.15 -0.02 0.18 0.08 0.01 -0.18 -0.07 10 1 0.03 -0.20 -0.06 0.07 -0.43 -0.16 -0.07 0.43 0.16 11 1 -0.28 -0.18 -0.06 -0.39 -0.16 -0.03 0.39 0.15 0.04 12 1 0.03 -0.20 -0.06 -0.07 0.43 0.16 -0.07 0.43 0.16 13 1 0.28 -0.18 -0.11 0.16 -0.10 -0.06 0.17 -0.10 -0.06 14 1 -0.04 -0.23 -0.08 -0.03 -0.10 -0.04 -0.03 -0.11 -0.04 15 1 -0.04 -0.23 -0.08 0.03 0.10 0.04 -0.03 -0.11 -0.04 16 1 0.28 -0.18 -0.11 -0.16 0.10 0.06 0.17 -0.10 -0.06 31 32 33 AG AU AU Frequencies -- 1695.7981 1699.5745 3314.9484 Red. masses -- 1.6898 1.7426 1.0820 Frc consts -- 2.8631 2.9658 7.0051 IR Inten -- 0.0000 15.6563 220.6620 Raman Activ -- 4048.9177 0.0000 0.0000 Depolar (P) -- 0.4347 0.0000 0.0000 Depolar (U) -- 0.6060 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.01 0.02 0.01 0.01 0.01 0.00 2 6 0.03 -0.10 -0.05 0.03 -0.11 -0.05 -0.06 0.00 0.00 3 6 -0.05 0.11 0.05 -0.05 0.11 0.05 0.00 0.01 0.00 4 6 0.05 -0.11 -0.05 -0.05 0.11 0.05 0.00 0.01 0.00 5 6 -0.03 0.10 0.05 0.03 -0.11 -0.05 -0.06 0.00 0.00 6 6 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 0.01 0.00 7 1 0.04 0.05 0.03 0.04 0.05 0.03 0.03 -0.05 -0.02 8 1 0.05 0.23 0.09 0.05 0.25 0.10 0.66 -0.01 -0.04 9 1 -0.05 -0.23 -0.09 0.05 0.25 0.10 0.66 -0.01 -0.04 10 1 0.00 0.06 0.02 -0.01 -0.05 -0.03 -0.12 -0.01 0.01 11 1 -0.04 -0.05 -0.03 0.04 0.05 0.03 0.03 -0.05 -0.02 12 1 0.00 -0.06 -0.02 -0.01 -0.05 -0.03 -0.12 -0.01 0.01 13 1 0.39 -0.13 -0.11 0.38 -0.12 -0.10 -0.10 -0.14 -0.04 14 1 -0.11 -0.42 -0.17 -0.11 -0.41 -0.17 0.09 0.00 -0.02 15 1 0.11 0.42 0.17 -0.11 -0.41 -0.17 0.09 0.00 -0.02 16 1 -0.39 0.13 0.11 0.38 -0.12 -0.10 -0.10 -0.14 -0.04 34 35 36 AG AG AU Frequencies -- 3317.7926 3326.6116 3327.1707 Red. masses -- 1.0835 1.0591 1.0618 Frc consts -- 7.0271 6.9056 6.9257 IR Inten -- 0.0000 0.0000 92.2141 Raman Activ -- 94.4743 1626.4235 0.0000 Depolar (P) -- 0.7448 0.2425 0.0000 Depolar (U) -- 0.8537 0.3903 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.06 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 3 6 0.00 0.01 0.00 0.03 -0.03 -0.02 -0.03 0.03 0.02 4 6 0.00 -0.01 0.00 -0.03 0.03 0.02 -0.03 0.03 0.02 5 6 0.06 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 6 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.05 0.08 0.02 -0.04 0.06 0.02 0.02 -0.03 -0.01 8 1 0.68 -0.01 -0.04 0.12 0.00 -0.01 -0.18 0.00 0.01 9 1 -0.68 0.01 0.04 -0.12 0.00 0.01 -0.18 0.00 0.01 10 1 -0.01 0.00 -0.01 -0.12 0.00 0.00 -0.06 0.00 0.00 11 1 0.05 -0.08 -0.02 0.04 -0.06 -0.02 0.02 -0.03 -0.01 12 1 0.01 0.00 0.01 0.12 0.00 0.00 -0.06 0.00 0.00 13 1 -0.08 -0.12 -0.04 0.23 0.32 0.11 -0.22 -0.31 -0.11 14 1 0.06 0.00 -0.01 -0.54 0.02 0.08 0.54 -0.02 -0.08 15 1 -0.06 0.00 0.01 0.54 -0.02 -0.08 0.54 -0.02 -0.08 16 1 0.08 0.12 0.04 -0.23 -0.32 -0.11 -0.22 -0.31 -0.11 37 38 39 AG AU AG Frequencies -- 3342.4131 3342.6347 3416.9682 Red. masses -- 1.0614 1.0590 1.1155 Frc consts -- 6.9864 6.9716 7.6734 IR Inten -- 0.0000 20.6675 0.0000 Raman Activ -- 4127.4188 0.0000 942.3598 Depolar (P) -- 0.2469 0.0000 0.6618 Depolar (U) -- 0.3961 0.0000 0.7965 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 -0.04 -0.03 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.06 -0.04 -0.01 4 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.06 0.04 0.01 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 -0.04 -0.03 -0.01 -0.04 -0.03 -0.01 0.00 0.00 0.00 7 1 0.16 -0.24 -0.10 -0.17 0.25 0.10 -0.02 0.03 0.01 8 1 0.07 0.00 -0.01 0.11 0.00 -0.01 0.08 0.00 -0.01 9 1 -0.07 0.00 0.01 0.11 0.00 -0.01 -0.08 0.00 0.01 10 1 0.62 0.03 -0.01 0.61 0.03 -0.01 0.01 0.00 0.00 11 1 -0.16 0.24 0.10 -0.17 0.25 0.10 0.02 -0.03 -0.01 12 1 -0.62 -0.03 0.01 0.61 0.03 -0.01 -0.01 0.00 0.00 13 1 0.04 0.06 0.02 -0.04 -0.06 -0.02 0.30 0.44 0.15 14 1 -0.10 0.01 0.01 0.06 0.00 -0.01 0.42 -0.03 -0.07 15 1 0.10 -0.01 -0.01 0.06 0.00 -0.01 -0.42 0.03 0.07 16 1 -0.04 -0.06 -0.02 -0.04 -0.06 -0.02 -0.30 -0.44 -0.15 40 41 42 AU AU AG Frequencies -- 3417.1177 3460.2765 3463.8853 Red. masses -- 1.1155 1.1104 1.1107 Frc consts -- 7.6745 7.8333 7.8519 IR Inten -- 19.7077 8.6260 0.0000 Raman Activ -- 0.0000 0.0000 824.9265 Depolar (P) -- 0.0000 0.0000 0.3902 Depolar (U) -- 0.0000 0.0000 0.5613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.04 -0.02 0.05 -0.04 -0.02 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.06 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.05 -0.04 -0.02 -0.05 0.04 0.02 7 1 0.01 -0.02 -0.01 -0.32 0.51 0.20 -0.31 0.50 0.20 8 1 -0.08 0.00 0.01 -0.01 0.00 0.00 -0.09 0.00 0.01 9 1 -0.08 0.00 0.01 -0.01 0.00 0.00 0.09 0.00 -0.01 10 1 0.00 0.00 0.00 -0.31 -0.02 0.00 0.31 0.02 0.00 11 1 0.01 -0.02 -0.01 -0.32 0.51 0.20 0.31 -0.50 -0.20 12 1 0.00 0.00 0.00 -0.31 -0.02 0.00 -0.31 -0.02 0.00 13 1 -0.30 -0.44 -0.15 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 14 1 -0.42 0.03 0.07 -0.01 0.00 0.00 -0.02 0.00 0.00 15 1 -0.42 0.03 0.07 -0.01 0.00 0.00 0.02 0.00 0.00 16 1 -0.30 -0.44 -0.15 -0.01 -0.01 -0.01 0.01 0.02 0.01 ------------------- - 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 -- 196.204331688.682931861.88779 X -0.51969 0.73968 0.42755 Y 0.59497 0.67247 -0.44021 Z 0.61313 -0.02561 0.78957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.44145 0.05129 0.04652 Rotational constants (GHZ): 9.19827 1.06873 0.96931 3 imaginary frequencies ignored. Zero-point vibrational energy 380941.7 (Joules/Mol) 91.04724 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.29 184.91 299.71 680.30 691.77 (Kelvin) 829.26 872.33 879.06 936.93 1358.29 1377.29 1458.37 1461.45 1515.48 1518.93 1609.04 1625.96 1687.99 1699.63 1962.54 1976.87 2028.11 2034.82 2283.60 2287.96 2386.04 2387.67 2439.87 2445.31 4769.47 4773.56 4786.25 4787.05 4808.98 4809.30 4916.25 4916.46 4978.56 4983.75 Zero-point correction= 0.145093 (Hartree/Particle) Thermal correction to Energy= 0.151286 Thermal correction to Enthalpy= 0.152230 Thermal correction to Gibbs Free Energy= 0.114655 Sum of electronic and zero-point Energies= -231.318411 Sum of electronic and thermal Energies= -231.312218 Sum of electronic and thermal Enthalpies= -231.311273 Sum of electronic and thermal Free Energies= -231.348849 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.934 22.179 79.085 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.914 Vibrational 93.156 16.217 12.042 Vibration 1 0.611 1.925 2.975 Vibration 2 0.611 1.925 2.968 Vibration 3 0.642 1.828 2.058 Vibration 4 0.830 1.310 0.730 Vibration 5 0.837 1.293 0.708 Vibration 6 0.933 1.082 0.492 Vibration 7 0.965 1.018 0.439 Vibration 8 0.970 1.009 0.431 Q Log10(Q) Ln(Q) Total Bot 0.183103D-52 -52.737305 -121.432131 Total V=0 0.100163D+15 14.000708 32.237822 Vib (Bot) 0.222816D-65 -65.652053 -151.169440 Vib (Bot) 1 0.159238D+01 0.202045 0.465227 Vib (Bot) 2 0.158685D+01 0.200537 0.461753 Vib (Bot) 3 0.954100D+00 -0.020406 -0.046987 Vib (Bot) 4 0.355882D+00 -0.448694 -1.033157 Vib (Bot) 5 0.347610D+00 -0.458908 -1.056674 Vib (Bot) 6 0.265346D+00 -0.576187 -1.326720 Vib (Bot) 7 0.244685D+00 -0.611393 -1.407784 Vib (Bot) 8 0.241630D+00 -0.616849 -1.420347 Vib (V=0) 0.121888D+02 1.085959 2.500514 Vib (V=0) 1 0.216903D+01 0.336265 0.774280 Vib (V=0) 2 0.216376D+01 0.335210 0.771848 Vib (V=0) 3 0.157718D+01 0.197880 0.455635 Vib (V=0) 4 0.111372D+01 0.046776 0.107705 Vib (V=0) 5 0.110896D+01 0.044916 0.103423 Vib (V=0) 6 0.106605D+01 0.027776 0.063957 Vib (V=0) 7 0.105666D+01 0.023935 0.055113 Vib (V=0) 8 0.105532D+01 0.023386 0.053848 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.281159D+06 5.448952 12.546675 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013053 0.000009874 -0.000012238 2 6 0.000056662 0.000022480 0.000005305 3 6 -0.000019622 -0.000008744 0.000004229 4 6 0.000019622 0.000008744 -0.000004229 5 6 -0.000056662 -0.000022480 -0.000005305 6 6 0.000013053 -0.000009874 0.000012238 7 1 -0.000008270 -0.000007888 0.000002223 8 1 0.000000732 -0.000006330 0.000008251 9 1 -0.000000732 0.000006330 -0.000008251 10 1 0.000000839 0.000009175 -0.000010657 11 1 0.000008270 0.000007888 -0.000002223 12 1 -0.000000839 -0.000009175 0.000010657 13 1 -0.000005549 0.000000943 0.000003541 14 1 -0.000002764 0.000001199 -0.000011777 15 1 0.000002764 -0.000001199 0.000011777 16 1 0.000005549 -0.000000943 -0.000003541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056662 RMS 0.000014826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014335 RMS 0.000005131 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 --- -0.00290 -0.00179 -0.00025 0.00279 0.00392 Eigenvalues --- 0.00597 0.00777 0.01065 0.01176 0.01705 Eigenvalues --- 0.01952 0.02057 0.02128 0.02212 0.02455 Eigenvalues --- 0.02738 0.03316 0.03918 0.05464 0.06909 Eigenvalues --- 0.07318 0.07340 0.08968 0.09245 0.09437 Eigenvalues --- 0.14254 0.15226 0.15582 0.38479 0.38998 Eigenvalues --- 0.39769 0.39802 0.40063 0.40091 0.40437 Eigenvalues --- 0.40467 0.41672 0.41804 0.41964 0.42905 Eigenvalues --- 0.47100 0.60146 Eigenvectors required to have negative eigenvalues: R7 R2 D15 D11 D13 1 0.46411 -0.31198 0.29645 -0.29645 0.25309 D8 D24 D25 A4 A27 1 -0.25309 0.18893 -0.18893 -0.17027 -0.17027 Eigenvalue 2 is -1.79D-03 should be greater than 0.000000 Eigenvector: D29 D12 D14 D26 D30 1 0.40421 -0.32778 0.31628 0.23898 0.23898 D37 D1 D40 D2 D8 1 0.18740 0.18740 0.18235 0.18235 0.17115 Eigenvalue 3 is -2.54D-04 should be greater than 0.000000 Eigenvector: D22 D25 D24 D28 D23 1 0.47849 0.29515 0.29515 0.24782 0.24782 D14 D32 D19 D31 D16 1 0.24571 0.20049 0.20049 0.19781 0.19781 Angle between quadratic step and forces= 56.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063424 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61584 0.00001 0.00000 0.00005 0.00005 2.61589 R2 6.75463 0.00001 0.00000 0.00031 0.00031 6.75494 R3 2.01734 0.00000 0.00000 0.00002 0.00002 2.01737 R4 2.02742 0.00000 0.00000 0.00001 0.00001 2.02742 R5 2.57211 0.00001 0.00000 0.00003 0.00003 2.57214 R6 2.03252 0.00000 0.00000 -0.00002 -0.00002 2.03250 R7 12.49759 0.00000 0.00000 -0.00151 -0.00151 12.49608 R8 2.02459 0.00000 0.00000 0.00000 0.00000 2.02458 R9 2.02809 0.00000 0.00000 0.00000 0.00000 2.02809 R10 2.57211 0.00001 0.00000 0.00003 0.00003 2.57214 R11 2.02809 0.00000 0.00000 0.00000 0.00000 2.02809 R12 2.02459 0.00000 0.00000 0.00000 0.00000 2.02458 R13 2.61584 0.00001 0.00000 0.00005 0.00005 2.61589 R14 2.03252 0.00000 0.00000 -0.00002 -0.00002 2.03250 R15 2.02742 0.00000 0.00000 0.00001 0.00001 2.02742 R16 2.01734 0.00000 0.00000 0.00002 0.00002 2.01737 A1 1.34878 -0.00001 0.00000 -0.00021 -0.00021 1.34858 A2 2.10743 0.00000 0.00000 0.00011 0.00011 2.10755 A3 2.11455 0.00000 0.00000 -0.00004 -0.00004 2.11451 A4 0.91489 0.00001 0.00000 0.00062 0.00062 0.91551 A5 2.61470 0.00001 0.00000 -0.00014 -0.00014 2.61456 A6 2.05861 -0.00001 0.00000 -0.00009 -0.00009 2.05853 A7 2.19500 -0.00001 0.00000 -0.00032 -0.00032 2.19468 A8 2.03308 0.00000 0.00000 0.00012 0.00012 2.03320 A9 2.05509 0.00001 0.00000 0.00020 0.00020 2.05529 A10 0.22915 0.00000 0.00000 0.00046 0.00046 0.22960 A11 2.11876 0.00001 0.00000 0.00011 0.00011 2.11887 A12 2.12061 0.00000 0.00000 -0.00010 -0.00010 2.12051 A13 2.05470 0.00001 0.00000 0.00025 0.00026 2.05495 A14 2.15902 -0.00001 0.00000 -0.00041 -0.00041 2.15861 A15 2.04364 0.00000 0.00000 -0.00001 -0.00001 2.04363 A16 0.22915 0.00000 0.00000 0.00046 0.00046 0.22960 A17 2.15902 -0.00001 0.00000 -0.00041 -0.00041 2.15861 A18 2.05470 0.00001 0.00000 0.00025 0.00026 2.05495 A19 2.12061 0.00000 0.00000 -0.00010 -0.00010 2.12051 A20 2.11876 0.00001 0.00000 0.00011 0.00011 2.11887 A21 2.04364 0.00000 0.00000 -0.00001 -0.00001 2.04363 A22 2.19500 -0.00001 0.00000 -0.00032 -0.00032 2.19468 A23 2.05509 0.00001 0.00000 0.00020 0.00020 2.05529 A24 2.03308 0.00000 0.00000 0.00012 0.00012 2.03320 A25 1.34878 -0.00001 0.00000 -0.00021 -0.00021 1.34858 A26 2.61470 0.00001 0.00000 -0.00014 -0.00014 2.61456 A27 0.91489 0.00001 0.00000 0.00062 0.00062 0.91551 A28 2.11455 0.00000 0.00000 -0.00004 -0.00004 2.11451 A29 2.10743 0.00000 0.00000 0.00011 0.00011 2.10755 A30 2.05861 -0.00001 0.00000 -0.00009 -0.00009 2.05853 D1 2.70210 0.00000 0.00000 -0.00096 -0.00096 2.70114 D2 -0.44277 0.00000 0.00000 -0.00096 -0.00096 -0.44373 D3 -3.04903 0.00000 0.00000 -0.00029 -0.00029 -3.04931 D4 0.08929 0.00000 0.00000 -0.00029 -0.00029 0.08900 D5 0.01382 -0.00001 0.00000 -0.00055 -0.00055 0.01327 D6 -3.13105 -0.00001 0.00000 -0.00055 -0.00055 -3.13160 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.84101 0.00000 0.00000 0.00071 0.00071 0.84172 D9 -0.58255 0.00000 0.00000 -0.00039 -0.00039 -0.58294 D10 0.58255 0.00000 0.00000 0.00039 0.00039 0.58294 D11 -1.71803 0.00000 0.00000 0.00110 0.00110 -1.71693 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.84101 0.00000 0.00000 -0.00071 -0.00071 -0.84172 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.71803 0.00000 0.00000 -0.00110 -0.00110 1.71693 D16 -1.72878 0.00001 0.00000 0.00126 0.00126 -1.72752 D17 -3.08073 0.00000 0.00000 -0.00016 -0.00016 -3.08089 D18 0.08192 0.00000 0.00000 -0.00032 -0.00032 0.08159 D19 1.41612 0.00001 0.00000 0.00127 0.00127 1.41739 D20 0.06418 0.00000 0.00000 -0.00015 -0.00015 0.06403 D21 -3.05636 0.00000 0.00000 -0.00032 -0.00032 -3.05668 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.66542 0.00001 0.00000 0.00184 0.00184 -1.66358 D24 1.22647 0.00001 0.00000 0.00107 0.00107 1.22753 D25 -1.22647 -0.00001 0.00000 -0.00107 -0.00107 -1.22753 D26 0.24970 0.00000 0.00000 0.00077 0.00077 0.25048 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.66542 -0.00001 0.00000 -0.00184 -0.00184 1.66358 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.24970 0.00000 0.00000 -0.00077 -0.00077 -0.25048 D31 1.72878 -0.00001 0.00000 -0.00126 -0.00126 1.72752 D32 -1.41612 -0.00001 0.00000 -0.00127 -0.00127 -1.41739 D33 -0.08192 0.00000 0.00000 0.00032 0.00032 -0.08159 D34 3.05636 0.00000 0.00000 0.00032 0.00032 3.05668 D35 3.08073 0.00000 0.00000 0.00016 0.00016 3.08089 D36 -0.06418 0.00000 0.00000 0.00015 0.00015 -0.06403 D37 -2.70210 0.00000 0.00000 0.00096 0.00096 -2.70114 D38 -0.01382 0.00001 0.00000 0.00055 0.00055 -0.01327 D39 3.04903 0.00000 0.00000 0.00029 0.00029 3.04931 D40 0.44277 0.00000 0.00000 0.00096 0.00096 0.44373 D41 3.13105 0.00001 0.00000 0.00055 0.00055 3.13160 D42 -0.08929 0.00000 0.00000 0.00029 0.00029 -0.08900 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002431 0.001800 NO RMS Displacement 0.000634 0.001200 YES Predicted change in Energy=-7.428979D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-273|Freq|RHF|3-21G|C6H10|DF910|13-Mar-2013|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requi red||0,1|C,-8.1365747866,-0.0310627373,2.2713158289|C,-7.472389876,1.0 8888963,2.7411022974|C,-8.0582118807,2.196833174,3.2720160221|C,-5.145 0499796,-2.3395057747,-0.5584840223|C,-5.7308719843,-1.2315622307,-0.0 275702977|C,-5.0666870737,-0.1116098634,0.4422161708|H,-7.5940464128,- 0.8915342466,1.9474704106|H,-6.3987535424,1.0709811522,2.6793340121|H, -6.804508318,-1.2136537529,0.0341979876|H,-3.9955224817,-0.0537065241, 0.4252458194|H,-5.6092154475,0.7488616459,0.7660615892|H,-9.2077393786 ,-0.0889660766,2.2882861803|H,-7.4783789391,3.0489660179,3.5644002921| 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8,-0.00000530,0.00001962,0.00000874,-0.00000423,-0.00001962,-0.0000087 4,0.00000423,0.00005666,0.00002248,0.00000530,-0.00001305,0.00000987,- 0.00001224,0.00000827,0.00000789,-0.00000222,-0.00000073,0.00000633,-0 .00000825,0.00000073,-0.00000633,0.00000825,-0.00000084,-0.00000918,0. 00001066,-0.00000827,-0.00000789,0.00000222,0.00000084,0.00000918,-0.0 0001066,0.00000555,-0.00000094,-0.00000354,0.00000276,-0.00000120,0.00 001178,-0.00000276,0.00000120,-0.00001178,-0.00000555,0.00000094,0.000 00354|||@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 12:05:45 2013.