Entering Link 1 = C:\G09W\l1.exe PID= 4988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\chair&boat\boatqst2second.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; ------------------ boat opt attempt 2 ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.3572 2.45101 1.95681 C -1.23372 1.9358 0.75201 C -1.6497 0.53754 0.36631 C -0.26254 -0.07319 0.02953 C 0.62165 1.11893 0.30155 C 1.5244 1.18232 1.2572 H -1.03218 3.44881 2.18245 H -0.79206 2.52225 -0.03589 H 0.46504 1.96878 -0.3411 H 1.70899 0.35526 1.91808 H 2.11932 2.06128 1.4173 H -1.79245 1.89686 2.76819 H -2.30719 0.51856 -0.4973 H -2.14789 0.00903 1.17202 H -0.02458 -0.92581 0.65651 H -0.21845 -0.40106 -1.00442 ------------- boat opt qst2 ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.24484 0.32382 -0.20977 C -0.06327 -0.93513 0.56292 C -0.65874 -0.96987 1.73614 C 2.56502 -1.05388 1.79098 C 2.0124 -0.98923 0.59823 C 1.79671 0.28337 -0.18337 H -0.13144 0.29411 -1.22762 H 0.25566 -1.85347 0.09954 H 1.66202 -1.89012 0.12347 H 2.22329 1.15393 0.3033 H 2.20531 0.23321 -1.18787 H -0.15213 1.21583 0.26289 H -0.84269 -1.89351 2.2511 H -0.99087 -0.07493 2.22973 H 2.92634 -0.17701 2.29637 H 2.68302 -1.98539 2.31108 Iteration 1 RMS(Cart)= 0.08766276 RMS(Int)= 0.90679917 Iteration 2 RMS(Cart)= 0.05084166 RMS(Int)= 0.90290427 Iteration 3 RMS(Cart)= 0.04705144 RMS(Int)= 0.90237296 Iteration 4 RMS(Cart)= 0.04141792 RMS(Int)= 0.90428353 Iteration 5 RMS(Cart)= 0.03698901 RMS(Int)= 0.90785023 Iteration 6 RMS(Cart)= 0.03384271 RMS(Int)= 0.91185172 Iteration 7 RMS(Cart)= 0.03206633 RMS(Int)= 0.91483887 Iteration 8 RMS(Cart)= 0.00246917 RMS(Int)= 0.91617860 Iteration 9 RMS(Cart)= 0.00131544 RMS(Int)= 0.91669186 Iteration 10 RMS(Cart)= 0.00062006 RMS(Int)= 0.91689440 Iteration 11 RMS(Cart)= 0.00033363 RMS(Int)= 0.91697915 Iteration 12 RMS(Cart)= 0.00019677 RMS(Int)= 0.91701744 Iteration 13 RMS(Cart)= 0.00012139 RMS(Int)= 0.91703626 Iteration 14 RMS(Cart)= 0.00007626 RMS(Int)= 0.91704628 Iteration 15 RMS(Cart)= 0.00004825 RMS(Int)= 0.91705195 Iteration 16 RMS(Cart)= 0.00003061 RMS(Int)= 0.91705531 Iteration 17 RMS(Cart)= 0.00001944 RMS(Int)= 0.91705736 Iteration 18 RMS(Cart)= 0.00001236 RMS(Int)= 0.91705863 Iteration 19 RMS(Cart)= 0.00000785 RMS(Int)= 0.91705943 Iteration 20 RMS(Cart)= 0.00000499 RMS(Int)= 0.91705993 Iteration 21 RMS(Cart)= 0.00000317 RMS(Int)= 0.91706025 Iteration 22 RMS(Cart)= 0.00000202 RMS(Int)= 0.91706045 Iteration 23 RMS(Cart)= 0.00000128 RMS(Int)= 0.91706058 Iteration 24 RMS(Cart)= 0.00000081 RMS(Int)= 0.91706066 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.91706071 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.91706074 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.91706076 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.91706078 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.91706079 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91706079 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91706079 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91706080 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91706080 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6641 0.1822 0.1770 0.9716 2 6.0950 4.5504 -1.5805 -1.5446 0.9773 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8515 2.6740 -0.1822 -0.1775 0.9743 6 2.0351 2.0351 0.0000 0.0000 7 2.9340 4.4786 1.5805 1.5446 0.9773 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8515 2.6740 -0.1822 -0.1775 0.9743 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4872 2.6641 0.1822 0.1770 0.9716 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1192 1.4259 0.3130 0.3067 0.9796 18 2.1269 2.1146 -0.0796 -0.0123 0.1548 19 2.1262 2.0970 -0.0783 -0.0292 0.3724 20 1.7120 1.7305 0.1144 0.0185 0.1619 21 1.8995 1.8335 0.0304 -0.0660 -2.1670 22 2.0301 2.0291 -0.0751 -0.0009 0.0121 23 2.1784 2.1794 0.0000 0.0010 24 2.0887 2.0533 -0.0363 -0.0354 0.9734 25 2.0160 2.0504 0.0363 0.0344 0.9477 26 1.7453 1.4400 -0.3130 -0.3053 0.9754 27 1.9676 2.0858 0.0796 0.1182 1.4837 28 1.9695 2.0683 0.0783 0.0988 1.2606 29 1.9409 1.8995 -0.1144 -0.0413 0.3611 30 1.9604 2.0119 -0.0304 0.0515 -1.6923 31 1.8799 1.9089 0.0751 0.0290 0.3858 32 1.7453 1.4400 -0.3130 -0.3053 0.9754 33 1.9604 2.0119 -0.0304 0.0515 -1.6923 34 1.9409 1.8995 -0.1144 -0.0413 0.3611 35 1.9695 2.0683 0.0783 0.0988 1.2606 36 1.9676 2.0858 0.0796 0.1182 1.4837 37 1.8799 1.9089 0.0751 0.0290 0.3858 38 2.1784 2.1794 0.0000 0.0010 39 2.0160 2.0504 0.0363 0.0344 0.9477 40 2.0887 2.0533 -0.0363 -0.0354 0.9734 41 1.1192 1.4259 0.3130 0.3067 0.9796 42 1.8995 1.8335 0.0304 -0.0660 -2.1670 43 1.7120 1.7305 0.1144 0.0185 0.1619 44 2.1262 2.0970 -0.0783 -0.0292 0.3724 45 2.1269 2.1146 -0.0796 -0.0123 0.1548 46 2.0301 2.0291 -0.0751 -0.0009 0.0121 47 1.6731 1.8362 0.1640 0.1631 0.9950 48 -1.4491 -1.2965 0.1636 0.1527 0.9331 49 3.1263 -2.7764 -2.6730 -5.9027 2.2083 50 0.0041 0.3741 0.4682 0.3700 0.7902 51 -0.0192 0.0449 -0.0329 0.0642 -1.9504 52 -3.1415 -3.0878 3.1083 0.0537 0.0173 53 0.0000 0.0000 0.0000 0.0000 54 -2.0418 -2.0787 -0.0255 -0.0370 1.4514 55 2.1220 2.1015 -0.0199 -0.0205 1.0302 56 -2.1220 -2.1015 0.0199 0.0205 1.0302 57 2.1194 2.1030 -0.0056 -0.0165 58 0.0000 0.0000 0.0000 0.0000 59 2.0418 2.0787 0.0255 0.0370 1.4514 60 0.0000 0.0000 0.0000 0.0000 61 -2.1194 -2.1030 0.0056 0.0165 62 -2.0010 -1.8433 0.1640 0.1577 0.9618 63 2.2197 2.5647 -2.6730 0.3450 -0.1291 64 0.0850 0.1593 -0.0329 0.0743 -2.2585 65 1.1219 1.2894 0.1636 0.1675 1.0236 66 -0.9405 -0.5858 0.4682 0.3547 0.7576 67 -3.0752 -2.9911 3.1083 0.0840 0.0270 68 0.0000 0.0000 0.0000 0.0000 69 2.0927 2.0603 -0.0255 -0.0325 1.2743 70 -2.0822 -2.0715 -0.0199 0.0107 -0.5374 71 2.0822 2.0715 0.0199 -0.0107 -0.5374 72 -2.1083 -2.1514 -0.0056 -0.0431 73 0.0000 0.0000 0.0000 0.0000 74 -2.0927 -2.0603 0.0255 0.0325 1.2743 75 0.0000 0.0000 0.0000 0.0000 76 2.1083 2.1514 0.0056 0.0431 77 2.0010 1.8433 -0.1640 -0.1577 0.9618 78 -1.1219 -1.2894 -0.1636 -0.1675 1.0236 79 -0.0850 -0.1593 0.0329 -0.0743 -2.2585 80 3.0752 2.9911 -3.1083 -0.0840 0.0270 81 -2.2197 -2.5647 2.6730 -0.3450 -0.1291 82 0.9405 0.5858 -0.4682 -0.3547 0.7576 83 -1.6731 -1.8362 -0.1640 -0.1631 0.9950 84 0.0192 -0.0449 0.0329 -0.0642 -1.9504 85 -3.1263 2.7764 2.6730 5.9027 2.2083 86 1.4491 1.2965 -0.1636 -0.1527 0.9331 87 3.1415 3.0878 -3.1083 -0.0537 0.0173 88 -0.0041 -0.3741 -0.4682 -0.3700 0.7902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4098 1.3161 1.509 estimate D2E/DX2 ! ! R2 R(1,6) 2.408 3.2253 1.5526 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.415 1.509 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.37 1.5526 3.2253 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.415 1.509 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4098 1.3161 1.509 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.6982 64.1277 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.1579 121.8643 112.7378 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.1503 121.822 112.8447 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1512 98.0896 111.2032 estimate D2E/DX2 ! ! A5 A(6,1,12) 105.0523 108.832 112.3204 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.2612 116.3134 107.7104 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8705 124.8104 124.8104 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6459 119.6718 115.5094 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4818 115.5094 119.6718 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.5052 100.0 64.1277 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.5085 112.7378 121.8643 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.5033 112.8447 121.822 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.8355 111.2032 98.0896 estimate D2E/DX2 ! ! A14 A(4,3,14) 115.2721 112.3204 108.832 estimate D2E/DX2 ! ! A15 A(13,3,14) 109.3699 107.7104 116.3134 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.5052 100.0 64.1277 estimate D2E/DX2 ! ! A17 A(3,4,15) 115.2721 112.3204 108.832 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.8355 111.2032 98.0896 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.5033 112.8447 121.822 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.5085 112.7378 121.8643 estimate D2E/DX2 ! ! A21 A(15,4,16) 109.3699 107.7104 116.3134 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8705 124.8104 124.8104 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4818 115.5094 119.6718 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6459 119.6718 115.5094 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.6982 64.1277 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 105.0523 108.832 112.3204 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.1512 98.0896 111.2032 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.1503 121.822 112.8447 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.1579 121.8643 112.7378 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.2612 116.3134 107.7104 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.2093 95.8625 114.6503 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.2823 -83.0289 -64.2825 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.0749 179.126 -127.1791 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.4335 0.2346 53.8882 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 2.5733 -1.1023 -4.8714 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -176.9183 -179.9937 176.1959 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.1031 -116.9853 -119.9037 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.4052 121.5795 119.2998 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.4052 -121.5795 -119.2998 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.4917 121.4353 120.7965 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.1031 116.9853 119.9037 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.4917 -121.4353 -120.7965 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.6154 -114.6503 -95.8625 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.9443 127.1791 -179.126 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 9.1274 4.8714 1.1023 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.8769 64.2825 83.0289 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -33.5634 -53.8882 -0.2346 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -171.3802 -176.1959 179.9937 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.0443 119.9037 116.9853 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.6872 -119.2998 -121.5795 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.6872 119.2998 121.5795 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.2685 -120.7965 -121.4353 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.0443 -119.9037 -116.9853 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.2685 120.7965 121.4353 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.6154 114.6503 95.8625 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.8769 -64.2825 -83.0289 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -9.1274 -4.8714 -1.1023 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 171.3802 176.1959 -179.9937 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.9443 -127.1791 179.126 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 33.5634 53.8882 0.2346 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2093 -95.8625 -114.6503 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -2.5733 1.1023 4.8714 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 159.0749 -179.126 127.1791 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.2823 83.0289 64.2825 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 176.9183 179.9937 -176.1959 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.4335 -0.2346 -53.8882 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 -0.952648 2.316524 1.982908 2 6 0 -1.246550 1.846248 0.686755 3 6 0 -2.026979 0.701479 0.399127 4 6 0 0.090438 -0.230765 -0.114955 5 6 0 0.541067 1.059205 0.252744 6 6 0 1.198699 1.369340 1.460588 7 1 0 -0.653360 3.339934 2.151220 8 1 0 -0.841058 2.393664 -0.147323 9 1 0 0.360695 1.864563 -0.439093 10 1 0 1.355833 0.603023 2.204777 11 1 0 1.804756 2.257689 1.554420 12 1 0 -1.296548 1.770799 2.848741 13 1 0 -2.639881 0.685323 -0.489333 14 1 0 -2.557171 0.222649 1.208675 15 1 0 0.383886 -1.072224 0.494623 16 1 0 0.100278 -0.521099 -1.154609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409806 0.000000 3 C 2.504180 1.415024 0.000000 4 C 3.460887 2.596971 2.369982 0.000000 5 C 2.608736 2.000843 2.596971 1.415024 0.000000 6 C 2.407959 2.608736 3.460887 2.504180 1.409806 7 H 1.079477 2.174312 3.452260 4.294028 3.198842 8 H 2.134546 1.076928 2.137406 2.785025 1.962423 9 H 2.791993 1.962423 2.785025 2.137406 1.076928 10 H 2.883469 3.259202 3.835816 2.770845 2.163880 11 H 2.791118 3.198842 4.294028 3.452260 2.174312 12 H 1.079699 2.163880 2.770845 3.835816 3.259202 13 H 3.408746 2.161550 1.079477 2.904138 3.287689 14 H 2.749226 2.150861 1.079699 2.994564 3.348539 15 H 3.935089 3.348539 2.994564 1.079699 2.150861 16 H 4.359446 3.287689 2.904138 1.079477 2.161550 6 7 8 9 10 6 C 0.000000 7 H 2.791118 0.000000 8 H 2.791993 2.492780 0.000000 9 H 2.134546 3.148769 1.345098 0.000000 10 H 1.079699 3.395646 3.683083 3.093838 0.000000 11 H 1.079477 2.751320 3.148769 2.492780 1.833689 12 H 2.883469 1.833689 3.093838 3.683083 2.968757 13 H 4.359446 4.238602 2.504229 3.224374 4.819827 14 H 3.935089 3.772314 3.081733 3.731617 4.055676 15 H 2.749226 4.825695 3.731617 3.081733 2.583749 16 H 3.408746 5.138487 3.224374 2.504229 3.758396 11 12 13 14 15 11 H 0.000000 12 H 3.395646 0.000000 13 H 5.138487 3.758396 0.000000 14 H 4.825695 2.583749 1.761857 0.000000 15 H 3.772314 4.055676 3.633223 3.291867 0.000000 16 H 4.238602 4.819827 3.067005 3.633223 1.761857 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731794 1.029328 1.203980 2 6 0 -0.382183 0.189584 1.000422 3 6 0 -0.382183 -1.213351 1.184991 4 6 0 -0.382183 -1.213351 -1.184991 5 6 0 -0.382183 0.189584 -1.000422 6 6 0 0.731794 1.029328 -1.203980 7 1 0 0.609215 2.087993 1.375660 8 1 0 -1.300009 0.647698 0.672549 9 1 0 -1.300009 0.647698 -0.672549 10 1 0 1.685140 0.607122 -1.484378 11 1 0 0.609215 2.087993 -1.375660 12 1 0 1.685140 0.607122 1.484378 13 1 0 -1.278447 -1.703782 1.533503 14 1 0 0.479538 -1.672392 1.645933 15 1 0 0.479538 -1.672392 -1.645933 16 1 0 -1.278447 -1.703782 -1.533503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3199449 3.9226022 2.3849048 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6561695436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.438904600 A.U. after 13 cycles Convg = 0.4004D-08 -V/T = 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17384 -11.17330 -11.17288 -11.17242 -11.17023 Alpha occ. eigenvalues -- -11.16934 -1.11072 -1.01812 -0.92969 -0.88077 Alpha occ. eigenvalues -- -0.81980 -0.71573 -0.66682 -0.61324 -0.60609 Alpha occ. eigenvalues -- -0.56925 -0.54337 -0.53272 -0.51104 -0.49264 Alpha occ. eigenvalues -- -0.45345 -0.27327 -0.24910 Alpha virt. eigenvalues -- 0.10661 0.11258 0.24260 0.29354 0.31176 Alpha virt. eigenvalues -- 0.32007 0.34955 0.35158 0.36108 0.36223 Alpha virt. eigenvalues -- 0.37418 0.39920 0.48439 0.50165 0.54261 Alpha virt. eigenvalues -- 0.57997 0.62550 0.82428 0.86016 0.95146 Alpha virt. eigenvalues -- 0.96847 0.97988 1.02008 1.03210 1.04145 Alpha virt. eigenvalues -- 1.04781 1.07718 1.11268 1.16957 1.21518 Alpha virt. eigenvalues -- 1.23141 1.26346 1.28299 1.31827 1.32273 Alpha virt. eigenvalues -- 1.35956 1.35993 1.37231 1.37380 1.38488 Alpha virt. eigenvalues -- 1.44858 1.45913 1.60697 1.62974 1.69728 Alpha virt. eigenvalues -- 1.78071 1.84315 2.07007 2.13445 2.38596 Alpha virt. eigenvalues -- 3.02459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286253 0.501368 -0.074757 -0.004556 -0.063468 -0.013367 2 C 0.501368 5.854090 0.434245 -0.061078 -0.499978 -0.063468 3 C -0.074757 0.434245 5.256347 0.076450 -0.061078 -0.004556 4 C -0.004556 -0.061078 0.076450 5.256347 0.434245 -0.074757 5 C -0.063468 -0.499978 -0.061078 0.434245 5.854090 0.501368 6 C -0.013367 -0.063468 -0.004556 -0.074757 0.501368 5.286253 7 H 0.391769 -0.048417 0.001934 -0.000030 0.000772 -0.001232 8 H -0.044341 0.419312 -0.044288 0.002327 -0.039201 0.001040 9 H 0.001040 -0.039201 0.002327 -0.044288 0.419312 -0.044341 10 H -0.001500 0.001137 0.000176 0.000606 -0.052078 0.395590 11 H -0.001232 0.000772 -0.000030 0.001934 -0.048417 0.391769 12 H 0.395590 -0.052078 0.000606 0.000176 0.001137 -0.001500 13 H 0.002250 -0.049249 0.390445 -0.002252 0.000513 -0.000014 14 H -0.000336 -0.053515 0.394027 -0.000470 0.001291 0.000129 15 H 0.000129 0.001291 -0.000470 0.394027 -0.053515 -0.000336 16 H -0.000014 0.000513 -0.002252 0.390445 -0.049249 0.002250 7 8 9 10 11 12 1 C 0.391769 -0.044341 0.001040 -0.001500 -0.001232 0.395590 2 C -0.048417 0.419312 -0.039201 0.001137 0.000772 -0.052078 3 C 0.001934 -0.044288 0.002327 0.000176 -0.000030 0.000606 4 C -0.000030 0.002327 -0.044288 0.000606 0.001934 0.000176 5 C 0.000772 -0.039201 0.419312 -0.052078 -0.048417 0.001137 6 C -0.001232 0.001040 -0.044341 0.395590 0.391769 -0.001500 7 H 0.460702 -0.000724 0.000098 0.000005 -0.000120 -0.022212 8 H -0.000724 0.482136 -0.020075 -0.000059 0.000098 0.001958 9 H 0.000098 -0.020075 0.482136 0.001958 -0.000724 -0.000059 10 H 0.000005 -0.000059 0.001958 0.462533 -0.022212 -0.000148 11 H -0.000120 0.000098 -0.000724 -0.022212 0.460702 0.000005 12 H -0.022212 0.001958 -0.000059 -0.000148 0.000005 0.462533 13 H -0.000052 -0.002163 0.000111 0.000001 0.000000 -0.000010 14 H 0.000031 0.002259 -0.000078 -0.000015 0.000001 0.001565 15 H 0.000001 -0.000078 0.002259 0.001565 0.000031 -0.000015 16 H 0.000000 0.000111 -0.002163 -0.000010 -0.000052 0.000001 13 14 15 16 1 C 0.002250 -0.000336 0.000129 -0.000014 2 C -0.049249 -0.053515 0.001291 0.000513 3 C 0.390445 0.394027 -0.000470 -0.002252 4 C -0.002252 -0.000470 0.394027 0.390445 5 C 0.000513 0.001291 -0.053515 -0.049249 6 C -0.000014 0.000129 -0.000336 0.002250 7 H -0.000052 0.000031 0.000001 0.000000 8 H -0.002163 0.002259 -0.000078 0.000111 9 H 0.000111 -0.000078 0.002259 -0.002163 10 H 0.000001 -0.000015 0.001565 -0.000010 11 H 0.000000 0.000001 0.000031 -0.000052 12 H -0.000010 0.001565 -0.000015 0.000001 13 H 0.479971 -0.032003 0.000007 -0.000122 14 H -0.032003 0.481733 -0.000144 0.000007 15 H 0.000007 -0.000144 0.481733 -0.032003 16 H -0.000122 0.000007 -0.032003 0.479971 Mulliken atomic charges: 1 1 C -0.374828 2 C -0.345745 3 C -0.369125 4 C -0.369125 5 C -0.345745 6 C -0.374828 7 H 0.217475 8 H 0.241687 9 H 0.241687 10 H 0.212451 11 H 0.217475 12 H 0.212451 13 H 0.212568 14 H 0.205518 15 H 0.205518 16 H 0.212568 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055098 2 C -0.104057 3 C 0.048960 4 C 0.048960 5 C -0.104057 6 C 0.055098 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 591.9173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1446 Y= 0.4420 Z= 0.0000 Tot= 0.4650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4651 YY= -37.1840 ZZ= -43.1213 XY= 0.1100 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4584 YY= 1.7395 ZZ= -4.1978 XY= 0.1100 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2066 YYY= 5.9222 ZZZ= 0.0000 XYY= -0.3492 XXY= -0.8879 XXZ= 0.0000 XZZ= 3.8790 YZZ= -5.3784 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.4967 YYYY= -284.5179 ZZZZ= -412.3211 XXXY= -48.7037 XXXZ= 0.0000 YYYX= -46.2824 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.0099 XXZZ= -81.0439 YYZZ= -98.6410 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.9511 N-N= 2.286561695436D+02 E-N=-9.952501979222D+02 KE= 2.310957027782D+02 Symmetry A' KE= 1.150339660628D+02 Symmetry A" KE= 1.160617367154D+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 -0.032664026 -0.015421749 -0.047821268 2 6 -0.136026138 0.063372606 0.073703904 3 6 0.009555545 0.023923145 0.011836771 4 6 0.015703472 0.021216370 0.010344132 5 6 0.154241577 -0.064424855 0.003230585 6 6 -0.009892680 -0.025447391 -0.053349862 7 1 0.009609234 -0.008047625 -0.004485641 8 1 -0.047891762 0.015969442 0.017522628 9 1 0.046580735 -0.025624385 -0.005414096 10 1 -0.002852777 0.002443558 -0.004111428 11 1 -0.013126397 0.001962293 0.001034282 12 1 0.001825448 0.000383855 -0.005247242 13 1 0.017915061 -0.003836304 -0.008725036 14 1 0.012939858 -0.003813973 0.003211885 15 1 -0.009153674 0.005913245 0.008575914 16 1 -0.016763478 0.011431771 -0.000305527 ------------------------------------------------------------------- Cartesian Forces: Max 0.154241577 RMS 0.038737825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.105708233 RMS 0.031628427 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 --- 0.00753 0.01808 0.01925 0.01925 0.03295 Eigenvalues --- 0.03338 0.03847 0.04300 0.05076 0.05089 Eigenvalues --- 0.05242 0.05399 0.05663 0.06060 0.07408 Eigenvalues --- 0.07561 0.07828 0.08176 0.08282 0.08698 Eigenvalues --- 0.08734 0.10241 0.10368 0.12379 0.15991 Eigenvalues --- 0.15999 0.17502 0.21965 0.36029 0.36031 Eigenvalues --- 0.36031 0.36031 0.36055 0.36058 0.36058 Eigenvalues --- 0.36058 0.36368 0.36368 0.38777 0.41477 Eigenvalues --- 0.42590 0.437751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D30 D26 D11 1 0.23012 0.22332 0.22228 0.22228 0.22136 D15 D12 D27 D28 D23 1 0.22136 0.21941 0.21444 0.20146 0.20146 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06671 -0.06671 0.02102 0.05663 2 R2 -0.57888 0.57888 0.00000 0.01808 3 R3 0.00423 -0.00423 0.02500 0.01925 4 R4 0.00350 -0.00350 0.00000 0.01925 5 R5 -0.06672 0.06672 0.00000 0.03295 6 R6 0.00000 0.00000 -0.06425 0.03338 7 R7 0.57888 -0.57888 0.00000 0.03847 8 R8 -0.00423 0.00423 0.06498 0.04300 9 R9 -0.00350 0.00350 0.00432 0.05076 10 R10 -0.06672 0.06672 0.00000 0.05089 11 R11 -0.00350 0.00350 0.00000 0.05242 12 R12 -0.00423 0.00423 0.00670 0.05399 13 R13 0.06671 -0.06671 0.00000 0.00753 14 R14 0.00000 0.00000 -0.00386 0.06060 15 R15 0.00350 -0.00350 0.00000 0.07408 16 R16 0.00423 -0.00423 -0.01289 0.07561 17 A1 0.11300 -0.11300 -0.00493 0.07828 18 A2 -0.01614 0.01614 0.00000 0.08176 19 A3 -0.01596 0.01596 0.00237 0.08282 20 A4 0.03624 -0.03624 0.00000 0.08698 21 A5 0.00193 -0.00193 -0.00260 0.08734 22 A6 -0.01537 0.01537 0.00000 0.10241 23 A7 0.00026 -0.00026 -0.07466 0.10368 24 A8 -0.01334 0.01334 0.00000 0.12379 25 A9 0.01309 -0.01309 0.00102 0.15991 26 A10 -0.11290 0.11290 0.00000 0.15999 27 A11 0.03934 -0.03934 0.00000 0.17502 28 A12 0.03803 -0.03803 0.04961 0.21965 29 A13 -0.03913 0.03913 -0.00146 0.36029 30 A14 -0.00456 0.00456 0.00000 0.36031 31 A15 0.03068 -0.03068 -0.00362 0.36031 32 A16 -0.11290 0.11290 0.00000 0.36031 33 A17 -0.00456 0.00456 0.00125 0.36055 34 A18 -0.03913 0.03913 0.00000 0.36058 35 A19 0.03803 -0.03803 -0.00430 0.36058 36 A20 0.03934 -0.03934 0.00000 0.36058 37 A21 0.03068 -0.03068 -0.01275 0.36368 38 A22 0.00026 -0.00026 -0.01064 0.36368 39 A23 0.01309 -0.01309 0.00000 0.38777 40 A24 -0.01334 0.01334 0.00000 0.41477 41 A25 0.11300 -0.11300 -0.00813 0.42590 42 A26 0.00193 -0.00193 -0.06502 0.43775 43 A27 0.03624 -0.03624 0.000001000.00000 44 A28 -0.01596 0.01596 0.000001000.00000 45 A29 -0.01614 0.01614 0.000001000.00000 46 A30 -0.01537 0.01537 0.000001000.00000 47 D1 0.05688 -0.05688 0.000001000.00000 48 D2 0.05635 -0.05635 0.000001000.00000 49 D3 0.16774 -0.16774 0.000001000.00000 50 D4 0.16722 -0.16722 0.000001000.00000 51 D5 -0.00924 0.00924 0.000001000.00000 52 D6 -0.00976 0.00976 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00903 0.00903 0.000001000.00000 55 D9 -0.00767 0.00767 0.000001000.00000 56 D10 0.00767 -0.00767 0.000001000.00000 57 D11 -0.00137 0.00137 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00903 -0.00903 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00137 -0.00137 0.000001000.00000 62 D16 0.05681 -0.05681 0.000001000.00000 63 D17 0.16253 -0.16253 0.000001000.00000 64 D18 -0.00505 0.00505 0.000001000.00000 65 D19 0.05721 -0.05721 0.000001000.00000 66 D20 0.16294 -0.16294 0.000001000.00000 67 D21 -0.00465 0.00465 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01071 0.01071 0.000001000.00000 70 D24 -0.00439 0.00439 0.000001000.00000 71 D25 0.00439 -0.00439 0.000001000.00000 72 D26 -0.00632 0.00632 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01071 -0.01071 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00632 -0.00632 0.000001000.00000 77 D31 -0.05681 0.05681 0.000001000.00000 78 D32 -0.05721 0.05721 0.000001000.00000 79 D33 0.00505 -0.00505 0.000001000.00000 80 D34 0.00465 -0.00465 0.000001000.00000 81 D35 -0.16253 0.16253 0.000001000.00000 82 D36 -0.16294 0.16294 0.000001000.00000 83 D37 -0.05688 0.05688 0.000001000.00000 84 D38 0.00924 -0.00924 0.000001000.00000 85 D39 -0.16774 0.16774 0.000001000.00000 86 D40 -0.05635 0.05635 0.000001000.00000 87 D41 0.00976 -0.00976 0.000001000.00000 88 D42 -0.16722 0.16722 0.000001000.00000 RFO step: Lambda0=6.358320173D-02 Lambda=-1.06776386D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.112 Iteration 1 RMS(Cart)= 0.03395034 RMS(Int)= 0.00313919 Iteration 2 RMS(Cart)= 0.00441093 RMS(Int)= 0.00026740 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00026739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026739 ClnCor: largest displacement from symmetrization is 3.73D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66415 -0.08030 0.00000 0.01454 0.01455 2.67870 R2 4.55038 0.10571 0.00000 -0.16075 -0.16082 4.38956 R3 2.03992 -0.00566 0.00000 0.00076 0.00076 2.04068 R4 2.04034 -0.00498 0.00000 0.00060 0.00060 2.04093 R5 2.67401 -0.04700 0.00000 -0.02767 -0.02768 2.64632 R6 2.03510 -0.02349 0.00000 -0.00280 -0.00280 2.03230 R7 4.47862 0.07868 0.00000 0.22983 0.22990 4.70852 R8 2.03992 -0.00293 0.00000 -0.00180 -0.00180 2.03812 R9 2.04034 -0.00225 0.00000 -0.00147 -0.00147 2.03887 R10 2.67401 -0.04700 0.00000 -0.02767 -0.02768 2.64632 R11 2.04034 -0.00225 0.00000 -0.00147 -0.00147 2.03887 R12 2.03992 -0.00293 0.00000 -0.00180 -0.00180 2.03812 R13 2.66415 -0.08030 0.00000 0.01454 0.01455 2.67870 R14 2.03510 -0.02349 0.00000 -0.00280 -0.00280 2.03230 R15 2.04034 -0.00498 0.00000 0.00060 0.00060 2.04093 R16 2.03992 -0.00566 0.00000 0.00076 0.00076 2.04068 A1 1.42590 0.03552 0.00000 0.04952 0.04942 1.47532 A2 2.11460 -0.00277 0.00000 -0.00642 -0.00757 2.10704 A3 2.09702 -0.00497 0.00000 -0.00654 -0.00687 2.09015 A4 1.73051 0.01335 0.00000 0.01575 0.01607 1.74658 A5 1.83351 -0.04560 0.00000 -0.01052 -0.01048 1.82303 A6 2.02914 0.00626 0.00000 -0.00433 -0.00464 2.02450 A7 2.17940 0.04558 0.00000 0.00649 0.00649 2.18589 A8 2.05331 -0.02371 0.00000 -0.00798 -0.00800 2.04531 A9 2.05044 -0.02207 0.00000 0.00143 0.00141 2.05186 A10 1.43999 0.04248 0.00000 -0.02657 -0.02660 1.41338 A11 2.08582 -0.00831 0.00000 0.01186 0.01135 2.09716 A12 2.06827 -0.01098 0.00000 0.01040 0.00984 2.07812 A13 1.89954 0.00794 0.00000 -0.01205 -0.01192 1.88761 A14 2.01188 -0.04946 0.00000 -0.01411 -0.01395 1.99793 A15 1.90886 0.01652 0.00000 0.01381 0.01338 1.92224 A16 1.43999 0.04248 0.00000 -0.02657 -0.02660 1.41338 A17 2.01188 -0.04946 0.00000 -0.01411 -0.01395 1.99793 A18 1.89954 0.00794 0.00000 -0.01205 -0.01192 1.88761 A19 2.06827 -0.01098 0.00000 0.01040 0.00984 2.07812 A20 2.08582 -0.00831 0.00000 0.01186 0.01135 2.09716 A21 1.90886 0.01652 0.00000 0.01381 0.01338 1.92224 A22 2.17940 0.04558 0.00000 0.00649 0.00649 2.18589 A23 2.05044 -0.02207 0.00000 0.00143 0.00141 2.05186 A24 2.05331 -0.02371 0.00000 -0.00798 -0.00800 2.04531 A25 1.42590 0.03552 0.00000 0.04952 0.04942 1.47532 A26 1.83351 -0.04560 0.00000 -0.01052 -0.01048 1.82303 A27 1.73051 0.01335 0.00000 0.01575 0.01607 1.74658 A28 2.09702 -0.00497 0.00000 -0.00654 -0.00687 2.09015 A29 2.11460 -0.00277 0.00000 -0.00642 -0.00757 2.10704 A30 2.02914 0.00626 0.00000 -0.00433 -0.00464 2.02450 D1 1.83625 -0.06530 0.00000 -0.00188 -0.00193 1.83432 D2 -1.29647 -0.03885 0.00000 0.00697 0.00692 -1.28955 D3 -2.77638 -0.02835 0.00000 0.04649 0.04630 -2.73008 D4 0.37409 -0.00190 0.00000 0.05534 0.05515 0.42924 D5 0.04491 -0.03263 0.00000 -0.01770 -0.01762 0.02729 D6 -3.08781 -0.00618 0.00000 -0.00884 -0.00877 -3.09658 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07874 -0.00369 0.00000 -0.00463 -0.00438 -2.08312 D9 2.10147 -0.00022 0.00000 -0.00269 -0.00214 2.09933 D10 -2.10147 0.00022 0.00000 0.00269 0.00214 -2.09933 D11 2.10298 -0.00348 0.00000 -0.00195 -0.00224 2.10074 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07874 0.00369 0.00000 0.00463 0.00438 2.08312 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10298 0.00348 0.00000 0.00195 0.00224 -2.10074 D16 -1.84334 0.06206 0.00000 0.04019 0.04012 -1.80321 D17 2.56466 0.02982 0.00000 0.06824 0.06842 2.63308 D18 0.15930 0.02721 0.00000 0.01089 0.01072 0.17002 D19 1.28940 0.03564 0.00000 0.03131 0.03120 1.32059 D20 -0.58579 0.00340 0.00000 0.05935 0.05950 -0.52630 D21 -2.99115 0.00079 0.00000 0.00200 0.00179 -2.98935 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06026 0.00249 0.00000 -0.00225 -0.00218 2.05808 D24 -2.07148 -0.00497 0.00000 -0.00368 -0.00372 -2.07520 D25 2.07148 0.00497 0.00000 0.00368 0.00372 2.07520 D26 -2.15144 0.00746 0.00000 0.00142 0.00154 -2.14990 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06026 -0.00249 0.00000 0.00225 0.00218 -2.05808 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.15144 -0.00746 0.00000 -0.00142 -0.00154 2.14990 D31 1.84334 -0.06206 0.00000 -0.04019 -0.04012 1.80321 D32 -1.28940 -0.03564 0.00000 -0.03131 -0.03120 -1.32059 D33 -0.15930 -0.02721 0.00000 -0.01089 -0.01072 -0.17002 D34 2.99115 -0.00079 0.00000 -0.00200 -0.00179 2.98935 D35 -2.56466 -0.02982 0.00000 -0.06824 -0.06842 -2.63308 D36 0.58579 -0.00340 0.00000 -0.05935 -0.05950 0.52630 D37 -1.83625 0.06530 0.00000 0.00188 0.00193 -1.83432 D38 -0.04491 0.03263 0.00000 0.01770 0.01762 -0.02729 D39 2.77638 0.02835 0.00000 -0.04649 -0.04630 2.73008 D40 1.29647 0.03885 0.00000 -0.00697 -0.00692 1.28955 D41 3.08781 0.00618 0.00000 0.00884 0.00877 3.09658 D42 -0.37409 0.00190 0.00000 -0.05534 -0.05515 -0.42924 Item Value Threshold Converged? Maximum Force 0.105708 0.000450 NO RMS Force 0.031628 0.000300 NO Maximum Displacement 0.109867 0.001800 NO RMS Displacement 0.037109 0.001200 NO Predicted change in Energy=-1.335854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913814 2.297965 1.980343 2 6 0 -1.274684 1.849006 0.685148 3 6 0 -2.077534 0.734949 0.410636 4 6 0 0.148577 -0.245151 -0.129835 5 6 0 0.559163 1.041610 0.239913 6 6 0 1.161498 1.384258 1.476483 7 1 0 -0.631407 3.326539 2.148939 8 1 0 -0.886602 2.401176 -0.152160 9 1 0 0.391264 1.838564 -0.462410 10 1 0 1.311078 0.623920 2.228775 11 1 0 1.781362 2.264259 1.563149 12 1 0 -1.245865 1.749676 2.849569 13 1 0 -2.681727 0.709311 -0.482400 14 1 0 -2.594701 0.248563 1.223066 15 1 0 0.430064 -1.083163 0.488692 16 1 0 0.144784 -0.535130 -1.168641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417505 0.000000 3 C 2.502247 1.400374 0.000000 4 C 3.471161 2.659955 2.491642 0.000000 5 C 2.603303 2.052588 2.659955 1.400374 0.000000 6 C 2.322855 2.603303 3.471161 2.502247 1.417505 7 H 1.079882 2.177061 3.439378 4.307918 3.206671 8 H 2.135172 1.075446 2.123999 2.841679 2.022963 9 H 2.807368 2.022963 2.841679 2.123999 1.075446 10 H 2.795406 3.251121 3.847162 2.769429 2.166890 11 H 2.727483 3.206671 4.307918 3.439378 2.177061 12 H 1.080015 2.166890 2.769429 3.847162 3.251121 13 H 3.422636 2.154494 1.078527 3.007643 3.336994 14 H 2.756609 2.143180 1.078923 3.098334 3.397407 15 H 3.932309 3.397407 3.098334 1.078923 2.143180 16 H 4.366137 3.336994 3.007643 1.078527 2.154494 6 7 8 9 10 6 C 0.000000 7 H 2.727483 0.000000 8 H 2.807368 2.493287 0.000000 9 H 2.135172 3.174754 1.430289 0.000000 10 H 1.080015 3.329231 3.695577 3.092555 0.000000 11 H 1.079882 2.700564 3.174754 2.493287 1.831649 12 H 2.795406 1.831649 3.092555 3.695577 2.861935 13 H 4.366137 4.240005 2.488763 3.273970 4.827034 14 H 3.932309 3.766391 3.072880 3.779539 4.050612 15 H 2.756609 4.829970 3.779539 3.072880 2.591951 16 H 3.422636 5.149883 3.273970 2.488763 3.774398 11 12 13 14 15 11 H 0.000000 12 H 3.329231 0.000000 13 H 5.149883 3.774398 0.000000 14 H 4.829970 2.591951 1.768751 0.000000 15 H 3.766391 4.050612 3.720110 3.385558 0.000000 16 H 4.240005 4.827034 3.163656 3.720110 1.768751 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739933 1.029256 1.161428 2 6 0 -0.386643 0.179617 1.026294 3 6 0 -0.386643 -1.203443 1.245821 4 6 0 -0.386643 -1.203443 -1.245821 5 6 0 -0.386643 0.179617 -1.026294 6 6 0 0.739933 1.029256 -1.161428 7 1 0 0.615146 2.085147 1.350282 8 1 0 -1.310344 0.634090 0.715145 9 1 0 -1.310344 0.634090 -0.715145 10 1 0 1.698131 0.610165 -1.430968 11 1 0 0.615146 2.085147 -1.350282 12 1 0 1.698131 0.610165 1.430968 13 1 0 -1.283862 -1.698740 1.581828 14 1 0 0.481049 -1.663241 1.692779 15 1 0 0.481049 -1.663241 -1.692779 16 1 0 -1.283862 -1.698740 -1.581828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3263750 3.8418546 2.3574214 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8672203710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.461691272 A.U. after 13 cycles Convg = 0.4670D-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 0.006515572 -0.021331764 -0.027998556 2 6 -0.137253995 0.029568760 0.041484929 3 6 -0.004526907 0.055571073 0.022911019 4 6 0.050639579 0.031282679 0.009517296 5 6 0.118726221 -0.083132791 -0.020663821 6 6 -0.029731758 -0.005372990 -0.019198164 7 1 0.004791980 -0.006789697 -0.004861882 8 1 -0.037505620 0.012998995 0.013932165 9 1 0.036906532 -0.019762775 -0.004134162 10 1 -0.001255580 0.002155456 -0.005189950 11 1 -0.009514859 -0.000490761 -0.001388363 12 1 0.000252286 0.001491581 -0.005556041 13 1 0.019673111 -0.006955376 -0.010053828 14 1 0.012497948 -0.004871894 0.003053380 15 1 -0.009695119 0.004899147 0.008441576 16 1 -0.020519390 0.010740356 -0.000295598 ------------------------------------------------------------------- Cartesian Forces: Max 0.137253995 RMS 0.034743280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086467538 RMS 0.026623570 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 --- -0.15984 0.00739 0.01816 0.01925 0.02010 Eigenvalues --- 0.03287 0.03685 0.03969 0.04977 0.04984 Eigenvalues --- 0.05325 0.05440 0.05770 0.06042 0.07458 Eigenvalues --- 0.07556 0.07892 0.08042 0.08121 0.08536 Eigenvalues --- 0.08602 0.10239 0.11103 0.12297 0.15980 Eigenvalues --- 0.15997 0.17559 0.21829 0.36019 0.36031 Eigenvalues --- 0.36031 0.36031 0.36049 0.36055 0.36058 Eigenvalues --- 0.36058 0.36161 0.36368 0.37339 0.38884 Eigenvalues --- 0.41460 0.436931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D4 D42 D3 1 0.57196 -0.56993 -0.17274 0.17274 -0.17273 D39 D35 D17 D20 D36 1 0.17273 0.16968 -0.16968 -0.16942 0.16942 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06604 -0.06604 -0.02391 -0.15984 2 R2 -0.57196 0.57196 0.00000 0.00739 3 R3 0.00417 -0.00417 0.00000 0.01816 4 R4 0.00345 -0.00345 0.00000 0.01925 5 R5 -0.06574 0.06574 0.00607 0.02010 6 R6 0.00008 -0.00008 0.00000 0.03287 7 R7 0.56993 -0.56993 -0.01875 0.03685 8 R8 -0.00413 0.00413 0.00000 0.03969 9 R9 -0.00342 0.00342 0.00915 0.04977 10 R10 -0.06574 0.06574 0.00000 0.04984 11 R11 -0.00342 0.00342 0.04403 0.05325 12 R12 -0.00413 0.00413 0.00000 0.05440 13 R13 0.06604 -0.06604 0.04235 0.05770 14 R14 0.00008 -0.00008 0.00159 0.06042 15 R15 0.00345 -0.00345 0.00000 0.07458 16 R16 0.00417 -0.00417 -0.00667 0.07556 17 A1 0.11089 -0.11089 -0.00010 0.07892 18 A2 -0.02236 0.02236 0.00000 0.08042 19 A3 -0.01922 0.01922 -0.00355 0.08121 20 A4 0.04393 -0.04393 0.00316 0.08536 21 A5 0.01034 -0.01034 0.00000 0.08602 22 A6 -0.02039 0.02039 0.00000 0.10239 23 A7 -0.00035 0.00035 -0.07605 0.11103 24 A8 -0.01288 0.01288 0.00000 0.12297 25 A9 0.01323 -0.01323 0.00033 0.15980 26 A10 -0.11167 0.11167 0.00000 0.15997 27 A11 0.03648 -0.03648 0.00000 0.17559 28 A12 0.03570 -0.03570 0.04089 0.21829 29 A13 -0.04477 0.04477 -0.00332 0.36019 30 A14 -0.01092 0.01092 -0.00241 0.36031 31 A15 0.03440 -0.03440 0.00000 0.36031 32 A16 -0.11167 0.11167 0.00000 0.36031 33 A17 -0.01092 0.01092 -0.00189 0.36049 34 A18 -0.04477 0.04477 -0.00174 0.36055 35 A19 0.03570 -0.03570 0.00000 0.36058 36 A20 0.03648 -0.03648 0.00000 0.36058 37 A21 0.03440 -0.03440 -0.00820 0.36161 38 A22 -0.00035 0.00035 0.00000 0.36368 39 A23 0.01323 -0.01323 -0.01706 0.37339 40 A24 -0.01288 0.01288 0.00000 0.38884 41 A25 0.11089 -0.11089 0.00000 0.41460 42 A26 0.01034 -0.01034 -0.05779 0.43693 43 A27 0.04393 -0.04393 0.000001000.00000 44 A28 -0.01922 0.01922 0.000001000.00000 45 A29 -0.02236 0.02236 0.000001000.00000 46 A30 -0.02039 0.02039 0.000001000.00000 47 D1 0.05639 -0.05639 0.000001000.00000 48 D2 0.05640 -0.05640 0.000001000.00000 49 D3 0.17273 -0.17273 0.000001000.00000 50 D4 0.17274 -0.17274 0.000001000.00000 51 D5 -0.01743 0.01743 0.000001000.00000 52 D6 -0.01741 0.01741 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00732 0.00732 0.000001000.00000 55 D9 -0.00642 0.00642 0.000001000.00000 56 D10 0.00642 -0.00642 0.000001000.00000 57 D11 -0.00090 0.00090 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00732 -0.00732 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00090 -0.00090 0.000001000.00000 62 D16 0.05547 -0.05547 0.000001000.00000 63 D17 0.16968 -0.16968 0.000001000.00000 64 D18 -0.01467 0.01467 0.000001000.00000 65 D19 0.05522 -0.05522 0.000001000.00000 66 D20 0.16942 -0.16942 0.000001000.00000 67 D21 -0.01492 0.01492 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00952 0.00952 0.000001000.00000 70 D24 -0.00637 0.00637 0.000001000.00000 71 D25 0.00637 -0.00637 0.000001000.00000 72 D26 -0.00314 0.00314 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00952 -0.00952 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00314 -0.00314 0.000001000.00000 77 D31 -0.05547 0.05547 0.000001000.00000 78 D32 -0.05522 0.05522 0.000001000.00000 79 D33 0.01467 -0.01467 0.000001000.00000 80 D34 0.01492 -0.01492 0.000001000.00000 81 D35 -0.16968 0.16968 0.000001000.00000 82 D36 -0.16942 0.16942 0.000001000.00000 83 D37 -0.05639 0.05639 0.000001000.00000 84 D38 0.01743 -0.01743 0.000001000.00000 85 D39 -0.17273 0.17273 0.000001000.00000 86 D40 -0.05640 0.05640 0.000001000.00000 87 D41 0.01741 -0.01741 0.000001000.00000 88 D42 -0.17274 0.17274 0.000001000.00000 RFO step: Lambda0=3.501047585D-03 Lambda=-7.66900214D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.06944899 RMS(Int)= 0.00282014 Iteration 2 RMS(Cart)= 0.00379682 RMS(Int)= 0.00044453 Iteration 3 RMS(Cart)= 0.00000774 RMS(Int)= 0.00044449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044449 ClnCor: largest displacement from symmetrization is 1.69D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67870 -0.04681 0.00000 -0.03193 -0.03193 2.64677 R2 4.38956 0.06526 0.00000 0.21536 0.21540 4.60496 R3 2.04068 -0.00597 0.00000 -0.00446 -0.00446 2.03622 R4 2.04093 -0.00531 0.00000 -0.00394 -0.00394 2.03699 R5 2.64632 -0.06732 0.00000 -0.03332 -0.03332 2.61301 R6 2.03230 -0.01771 0.00000 -0.01147 -0.01147 2.02083 R7 4.70852 0.08647 0.00000 0.10168 0.10164 4.81016 R8 2.03812 -0.00253 0.00000 -0.00124 -0.00124 2.03689 R9 2.03887 -0.00150 0.00000 -0.00060 -0.00060 2.03827 R10 2.64632 -0.06732 0.00000 -0.03332 -0.03332 2.61301 R11 2.03887 -0.00150 0.00000 -0.00060 -0.00060 2.03827 R12 2.03812 -0.00253 0.00000 -0.00124 -0.00124 2.03689 R13 2.67870 -0.04681 0.00000 -0.03193 -0.03193 2.64677 R14 2.03230 -0.01771 0.00000 -0.01147 -0.01147 2.02083 R15 2.04093 -0.00531 0.00000 -0.00394 -0.00394 2.03699 R16 2.04068 -0.00597 0.00000 -0.00446 -0.00446 2.03622 A1 1.47532 0.03490 0.00000 0.04285 0.04215 1.51747 A2 2.10704 -0.00403 0.00000 -0.00289 -0.00327 2.10376 A3 2.09015 -0.00509 0.00000 -0.00540 -0.00469 2.08546 A4 1.74658 0.00975 0.00000 0.00711 0.00745 1.75403 A5 1.82303 -0.03755 0.00000 -0.04908 -0.04895 1.77409 A6 2.02450 0.00600 0.00000 0.00746 0.00723 2.03173 A7 2.18589 0.03445 0.00000 0.02551 0.02535 2.21124 A8 2.04531 -0.01683 0.00000 -0.01063 -0.01100 2.03431 A9 2.05186 -0.01796 0.00000 -0.01558 -0.01594 2.03592 A10 1.41338 0.02922 0.00000 0.06463 0.06402 1.47740 A11 2.09716 -0.00448 0.00000 -0.00902 -0.00988 2.08728 A12 2.07812 -0.00707 0.00000 -0.01325 -0.01183 2.06628 A13 1.88761 0.00650 0.00000 0.00968 0.01001 1.89762 A14 1.99793 -0.04224 0.00000 -0.06172 -0.06172 1.93621 A15 1.92224 0.01412 0.00000 0.01286 0.01239 1.93463 A16 1.41338 0.02922 0.00000 0.06463 0.06402 1.47740 A17 1.99793 -0.04224 0.00000 -0.06172 -0.06172 1.93621 A18 1.88761 0.00650 0.00000 0.00968 0.01001 1.89762 A19 2.07812 -0.00707 0.00000 -0.01325 -0.01183 2.06628 A20 2.09716 -0.00448 0.00000 -0.00902 -0.00988 2.08728 A21 1.92224 0.01412 0.00000 0.01286 0.01239 1.93463 A22 2.18589 0.03445 0.00000 0.02551 0.02535 2.21124 A23 2.05186 -0.01796 0.00000 -0.01558 -0.01594 2.03592 A24 2.04531 -0.01683 0.00000 -0.01063 -0.01100 2.03431 A25 1.47532 0.03490 0.00000 0.04285 0.04215 1.51747 A26 1.82303 -0.03755 0.00000 -0.04908 -0.04895 1.77409 A27 1.74658 0.00975 0.00000 0.00711 0.00745 1.75403 A28 2.09015 -0.00509 0.00000 -0.00540 -0.00469 2.08546 A29 2.10704 -0.00403 0.00000 -0.00289 -0.00327 2.10376 A30 2.02450 0.00600 0.00000 0.00746 0.00723 2.03173 D1 1.83432 -0.05322 0.00000 -0.10639 -0.10663 1.72769 D2 -1.28955 -0.02934 0.00000 -0.05889 -0.05888 -1.34843 D3 -2.73008 -0.02137 0.00000 -0.07296 -0.07326 -2.80334 D4 0.42924 0.00251 0.00000 -0.02545 -0.02551 0.40373 D5 0.02729 -0.02946 0.00000 -0.07383 -0.07388 -0.04659 D6 -3.09658 -0.00558 0.00000 -0.02632 -0.02613 -3.12271 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08312 -0.00186 0.00000 -0.00307 -0.00241 -2.08553 D9 2.09933 0.00106 0.00000 0.00343 0.00385 2.10318 D10 -2.09933 -0.00106 0.00000 -0.00343 -0.00385 -2.10318 D11 2.10074 -0.00292 0.00000 -0.00650 -0.00626 2.09448 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08312 0.00186 0.00000 0.00307 0.00241 2.08553 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10074 0.00292 0.00000 0.00650 0.00626 -2.09448 D16 -1.80321 0.05519 0.00000 0.09527 0.09542 -1.70780 D17 2.63308 0.03134 0.00000 0.04795 0.04829 2.68138 D18 0.17002 0.02200 0.00000 0.05838 0.05839 0.22841 D19 1.32059 0.03124 0.00000 0.04765 0.04768 1.36827 D20 -0.52630 0.00739 0.00000 0.00033 0.00055 -0.52574 D21 -2.98935 -0.00194 0.00000 0.01076 0.01065 -2.97870 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05808 0.00221 0.00000 0.00948 0.00820 2.06628 D24 -2.07520 -0.00367 0.00000 -0.00905 -0.00994 -2.08514 D25 2.07520 0.00367 0.00000 0.00905 0.00994 2.08514 D26 -2.14990 0.00587 0.00000 0.01853 0.01814 -2.13176 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05808 -0.00221 0.00000 -0.00948 -0.00820 -2.06628 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14990 -0.00587 0.00000 -0.01853 -0.01814 2.13176 D31 1.80321 -0.05519 0.00000 -0.09527 -0.09542 1.70780 D32 -1.32059 -0.03124 0.00000 -0.04765 -0.04768 -1.36827 D33 -0.17002 -0.02200 0.00000 -0.05838 -0.05839 -0.22841 D34 2.98935 0.00194 0.00000 -0.01076 -0.01065 2.97870 D35 -2.63308 -0.03134 0.00000 -0.04795 -0.04829 -2.68138 D36 0.52630 -0.00739 0.00000 -0.00033 -0.00055 0.52574 D37 -1.83432 0.05322 0.00000 0.10639 0.10663 -1.72769 D38 -0.02729 0.02946 0.00000 0.07383 0.07388 0.04659 D39 2.73008 0.02137 0.00000 0.07296 0.07326 2.80334 D40 1.28955 0.02934 0.00000 0.05889 0.05888 1.34843 D41 3.09658 0.00558 0.00000 0.02632 0.02613 3.12271 D42 -0.42924 -0.00251 0.00000 0.02545 0.02551 -0.40373 Item Value Threshold Converged? Maximum Force 0.086468 0.000450 NO RMS Force 0.026624 0.000300 NO Maximum Displacement 0.333011 0.001800 NO RMS Displacement 0.071203 0.001200 NO Predicted change in Energy=-8.844436D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967131 2.319605 1.984237 2 6 0 -1.378196 1.896702 0.713851 3 6 0 -2.097853 0.754152 0.416100 4 6 0 0.176311 -0.247104 -0.136038 5 6 0 0.665551 0.996892 0.217655 6 6 0 1.210018 1.361062 1.455653 7 1 0 -0.692563 3.347145 2.156930 8 1 0 -1.054314 2.489266 -0.115329 9 1 0 0.567486 1.775229 -0.509081 10 1 0 1.313940 0.617384 2.229005 11 1 0 1.835419 2.234139 1.543168 12 1 0 -1.252077 1.747136 2.852001 13 1 0 -2.711890 0.727484 -0.469371 14 1 0 -2.568350 0.218868 1.225729 15 1 0 0.394507 -1.085602 0.506385 16 1 0 0.180598 -0.546005 -1.171630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400608 0.000000 3 C 2.487615 1.382744 0.000000 4 C 3.520088 2.781134 2.545426 0.000000 5 C 2.745183 2.287525 2.781134 1.382744 0.000000 6 C 2.436839 2.745183 3.520088 2.487615 1.400608 7 H 1.077520 2.157859 3.424754 4.351008 3.336008 8 H 2.108213 1.069379 2.093326 3.000432 2.301303 9 H 2.977923 2.301303 3.000432 2.093326 1.069379 10 H 2.856703 3.343642 3.865962 2.763144 2.147082 11 H 2.838332 3.336008 4.351008 3.424754 2.157859 12 H 1.077928 2.147082 2.763144 3.865962 3.343642 13 H 3.405763 2.132093 1.077873 3.066372 3.457122 14 H 2.748150 2.119814 1.078608 3.099146 3.475579 15 H 3.953927 3.475579 3.099146 1.078608 2.119814 16 H 4.414578 3.457122 3.066372 1.077873 2.132093 6 7 8 9 10 6 C 0.000000 7 H 2.838332 0.000000 8 H 2.977923 2.455602 0.000000 9 H 2.108213 3.341595 1.815247 0.000000 10 H 1.077928 3.388635 3.822103 3.065112 0.000000 11 H 1.077520 2.829519 3.341595 2.455602 1.831996 12 H 2.856703 1.831996 3.065112 3.822103 2.872091 13 H 4.414578 4.223477 2.444746 3.442913 4.847748 14 H 3.953927 3.764549 3.040633 3.907082 4.029585 15 H 2.748150 4.853377 3.907082 3.040633 2.590933 16 H 3.405763 5.195992 3.442913 2.444746 3.768588 11 12 13 14 15 11 H 0.000000 12 H 3.388635 0.000000 13 H 5.195992 3.768588 0.000000 14 H 4.853377 2.590933 1.775572 0.000000 15 H 3.764549 4.029585 3.726806 3.316266 0.000000 16 H 4.223477 4.847748 3.237503 3.726806 1.775572 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729641 1.026660 1.218419 2 6 0 -0.382885 0.179065 1.143762 3 6 0 -0.382885 -1.197653 1.272713 4 6 0 -0.382885 -1.197653 -1.272713 5 6 0 -0.382885 0.179065 -1.143762 6 6 0 0.729641 1.026660 -1.218419 7 1 0 0.604205 2.078689 1.414759 8 1 0 -1.319127 0.638695 0.907624 9 1 0 -1.319127 0.638695 -0.907624 10 1 0 1.699962 0.610672 -1.436046 11 1 0 0.604205 2.078689 -1.414759 12 1 0 1.699962 0.610672 1.436046 13 1 0 -1.271625 -1.699857 1.618752 14 1 0 0.503358 -1.676631 1.658133 15 1 0 0.503358 -1.676631 -1.658133 16 1 0 -1.271625 -1.699857 -1.618752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3599156 3.5190731 2.2415909 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6648098521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.524398924 A.U. after 13 cycles Convg = 0.2707D-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 0.004159209 -0.020297308 -0.024681833 2 6 -0.065724232 0.020891581 0.030612562 3 6 -0.004811834 0.026360467 0.017190372 4 6 0.028060911 0.011887437 0.009209286 5 6 0.065749969 -0.036993152 -0.001307707 6 6 -0.026313692 -0.006880868 -0.017283399 7 1 0.006311910 -0.005782827 -0.003470079 8 1 -0.011720642 0.008301278 0.001223786 9 1 0.013299731 -0.002714553 -0.004850843 10 1 -0.000370626 0.002166501 -0.002326326 11 1 -0.009174250 0.001035334 0.000289764 12 1 0.000842156 0.001632544 -0.002620774 13 1 0.017408394 -0.006323474 -0.008994575 14 1 0.010967533 -0.006040874 0.001075392 15 1 -0.010370621 0.003353771 0.006256025 16 1 -0.018313915 0.009404146 -0.000321652 ------------------------------------------------------------------- Cartesian Forces: Max 0.065749969 RMS 0.018963227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033041197 RMS 0.012147143 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector DSYEVD returned Info= 177 IAlg= 4 N= 88 NDim= 88 NE2= 363432 trying DSYEV. Eigenvalues --- -0.17756 0.00678 0.01822 0.01931 0.02048 Eigenvalues --- 0.02817 0.03268 0.04367 0.05059 0.05419 Eigenvalues --- 0.05628 0.05742 0.06019 0.07080 0.07350 Eigenvalues --- 0.07877 0.07878 0.08002 0.08199 0.08209 Eigenvalues --- 0.08459 0.10202 0.12240 0.15925 0.15968 Eigenvalues --- 0.16146 0.17765 0.32169 0.36019 0.36030 Eigenvalues --- 0.36031 0.36031 0.36051 0.36055 0.36058 Eigenvalues --- 0.36058 0.36368 0.36689 0.39212 0.39640 Eigenvalues --- 0.41623 0.495011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 D4 1 0.57561 -0.57310 -0.17102 0.17102 -0.17037 D42 D35 D17 D20 D36 1 0.17037 0.16670 -0.16670 -0.16651 0.16651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06626 -0.06626 -0.01014 -0.17756 2 R2 -0.57561 0.57561 0.00000 0.00678 3 R3 0.00420 -0.00420 0.00000 0.01822 4 R4 0.00348 -0.00348 0.00000 0.01931 5 R5 -0.06586 0.06586 -0.00054 0.02048 6 R6 0.00009 -0.00009 -0.01870 0.02817 7 R7 0.57310 -0.57310 0.00000 0.03268 8 R8 -0.00416 0.00416 0.00000 0.04367 9 R9 -0.00344 0.00344 0.01081 0.05059 10 R10 -0.06586 0.06586 0.00000 0.05419 11 R11 -0.00344 0.00344 0.00000 0.05628 12 R12 -0.00416 0.00416 0.00274 0.05742 13 R13 0.06626 -0.06626 0.00243 0.06019 14 R14 0.00009 -0.00009 0.00174 0.07080 15 R15 0.00348 -0.00348 0.00000 0.07350 16 R16 0.00420 -0.00420 0.00000 0.07877 17 A1 0.11097 -0.11097 -0.00561 0.07878 18 A2 -0.02526 0.02526 0.00197 0.08002 19 A3 -0.01738 0.01738 -0.00334 0.08199 20 A4 0.04385 -0.04385 0.00000 0.08209 21 A5 0.00802 -0.00802 -0.00957 0.08459 22 A6 -0.01875 0.01875 0.00000 0.10202 23 A7 -0.00039 0.00039 0.00000 0.12240 24 A8 -0.01271 0.01271 0.00796 0.15925 25 A9 0.01311 -0.01311 0.00000 0.15968 26 A10 -0.11175 0.11175 -0.01903 0.16146 27 A11 0.04122 -0.04122 0.00000 0.17765 28 A12 0.03401 -0.03401 0.01489 0.32169 29 A13 -0.04539 0.04539 -0.00264 0.36019 30 A14 -0.00881 0.00881 -0.00121 0.36030 31 A15 0.03271 -0.03271 0.00000 0.36031 32 A16 -0.11175 0.11175 0.00000 0.36031 33 A17 -0.00881 0.00881 -0.00237 0.36051 34 A18 -0.04539 0.04539 0.00020 0.36055 35 A19 0.03401 -0.03401 0.00000 0.36058 36 A20 0.04122 -0.04122 0.00000 0.36058 37 A21 0.03271 -0.03271 0.00000 0.36368 38 A22 -0.00039 0.00039 0.00342 0.36689 39 A23 0.01311 -0.01311 0.00000 0.39212 40 A24 -0.01271 0.01271 -0.00475 0.39640 41 A25 0.11097 -0.11097 0.00000 0.41623 42 A26 0.00802 -0.00802 -0.04363 0.49501 43 A27 0.04385 -0.04385 0.000001000.00000 44 A28 -0.01738 0.01738 0.000001000.00000 45 A29 -0.02526 0.02526 0.000001000.00000 46 A30 -0.01875 0.01875 0.000001000.00000 47 D1 0.05595 -0.05595 0.000001000.00000 48 D2 0.05529 -0.05529 0.000001000.00000 49 D3 0.17102 -0.17102 0.000001000.00000 50 D4 0.17037 -0.17037 0.000001000.00000 51 D5 -0.01506 0.01506 0.000001000.00000 52 D6 -0.01571 0.01571 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00560 0.00560 0.000001000.00000 55 D9 -0.00327 0.00327 0.000001000.00000 56 D10 0.00327 -0.00327 0.000001000.00000 57 D11 -0.00234 0.00234 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00560 -0.00560 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00234 -0.00234 0.000001000.00000 62 D16 0.05469 -0.05469 0.000001000.00000 63 D17 0.16670 -0.16670 0.000001000.00000 64 D18 -0.01241 0.01241 0.000001000.00000 65 D19 0.05450 -0.05450 0.000001000.00000 66 D20 0.16651 -0.16651 0.000001000.00000 67 D21 -0.01260 0.01260 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00725 0.00725 0.000001000.00000 70 D24 -0.00225 0.00225 0.000001000.00000 71 D25 0.00225 -0.00225 0.000001000.00000 72 D26 -0.00500 0.00500 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00725 -0.00725 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00500 -0.00500 0.000001000.00000 77 D31 -0.05469 0.05469 0.000001000.00000 78 D32 -0.05450 0.05450 0.000001000.00000 79 D33 0.01241 -0.01241 0.000001000.00000 80 D34 0.01260 -0.01260 0.000001000.00000 81 D35 -0.16670 0.16670 0.000001000.00000 82 D36 -0.16651 0.16651 0.000001000.00000 83 D37 -0.05595 0.05595 0.000001000.00000 84 D38 0.01506 -0.01506 0.000001000.00000 85 D39 -0.17102 0.17102 0.000001000.00000 86 D40 -0.05529 0.05529 0.000001000.00000 87 D41 0.01571 -0.01571 0.000001000.00000 88 D42 -0.17037 0.17037 0.000001000.00000 RFO step: Lambda0=5.770988006D-04 Lambda=-1.77723699D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06020640 RMS(Int)= 0.00338202 Iteration 2 RMS(Cart)= 0.00348864 RMS(Int)= 0.00139791 Iteration 3 RMS(Cart)= 0.00001743 RMS(Int)= 0.00139785 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00139785 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64677 -0.03304 0.00000 -0.03079 -0.03079 2.61597 R2 4.60496 0.02004 0.00000 0.00820 0.00819 4.61315 R3 2.03622 -0.00446 0.00000 -0.00705 -0.00705 2.02917 R4 2.03699 -0.00320 0.00000 -0.00425 -0.00425 2.03274 R5 2.61301 -0.02840 0.00000 -0.01692 -0.01692 2.59608 R6 2.02083 0.00010 0.00000 0.01800 0.01800 2.03883 R7 4.81016 0.02761 0.00000 -0.09153 -0.09152 4.71864 R8 2.03689 -0.00237 0.00000 -0.00359 -0.00359 2.03329 R9 2.03827 -0.00098 0.00000 -0.00071 -0.00071 2.03757 R10 2.61301 -0.02840 0.00000 -0.01692 -0.01692 2.59608 R11 2.03827 -0.00098 0.00000 -0.00071 -0.00071 2.03757 R12 2.03689 -0.00237 0.00000 -0.00359 -0.00359 2.03329 R13 2.64677 -0.03304 0.00000 -0.03079 -0.03079 2.61597 R14 2.02083 0.00010 0.00000 0.01800 0.01800 2.03883 R15 2.03699 -0.00320 0.00000 -0.00425 -0.00425 2.03274 R16 2.03622 -0.00446 0.00000 -0.00705 -0.00705 2.02917 A1 1.51747 0.01391 0.00000 0.03738 0.04071 1.55818 A2 2.10376 -0.00178 0.00000 0.00213 0.00229 2.10605 A3 2.08546 -0.00109 0.00000 0.00420 0.00399 2.08945 A4 1.75403 0.00237 0.00000 -0.04701 -0.04854 1.70549 A5 1.77409 -0.01642 0.00000 -0.02205 -0.02331 1.75078 A6 2.03173 0.00274 0.00000 0.00554 0.00474 2.03647 A7 2.21124 0.00301 0.00000 -0.05265 -0.05422 2.15702 A8 2.03431 -0.00257 0.00000 0.02131 0.02002 2.05433 A9 2.03592 -0.00118 0.00000 0.02601 0.02458 2.06049 A10 1.47740 0.01234 0.00000 0.05717 0.06036 1.53776 A11 2.08728 -0.00126 0.00000 0.01126 0.01171 2.09899 A12 2.06628 -0.00116 0.00000 0.01514 0.01578 2.08206 A13 1.89762 -0.00219 0.00000 -0.06609 -0.06899 1.82864 A14 1.93621 -0.02209 0.00000 -0.07381 -0.07532 1.86088 A15 1.93463 0.00937 0.00000 0.02786 0.02319 1.95782 A16 1.47740 0.01234 0.00000 0.05717 0.06036 1.53776 A17 1.93621 -0.02209 0.00000 -0.07381 -0.07532 1.86088 A18 1.89762 -0.00219 0.00000 -0.06609 -0.06899 1.82864 A19 2.06628 -0.00116 0.00000 0.01514 0.01578 2.08206 A20 2.08728 -0.00126 0.00000 0.01126 0.01171 2.09899 A21 1.93463 0.00937 0.00000 0.02786 0.02319 1.95782 A22 2.21124 0.00301 0.00000 -0.05265 -0.05422 2.15702 A23 2.03592 -0.00118 0.00000 0.02601 0.02458 2.06049 A24 2.03431 -0.00257 0.00000 0.02131 0.02002 2.05433 A25 1.51747 0.01391 0.00000 0.03738 0.04071 1.55818 A26 1.77409 -0.01642 0.00000 -0.02205 -0.02331 1.75078 A27 1.75403 0.00237 0.00000 -0.04701 -0.04854 1.70549 A28 2.08546 -0.00109 0.00000 0.00420 0.00399 2.08945 A29 2.10376 -0.00178 0.00000 0.00213 0.00229 2.10605 A30 2.03173 0.00274 0.00000 0.00554 0.00474 2.03647 D1 1.72769 -0.02562 0.00000 -0.10955 -0.10884 1.61885 D2 -1.34843 -0.01148 0.00000 -0.00943 -0.00961 -1.35804 D3 -2.80334 -0.01476 0.00000 -0.14201 -0.14100 -2.94433 D4 0.40373 -0.00062 0.00000 -0.04189 -0.04176 0.36197 D5 -0.04659 -0.01454 0.00000 -0.10561 -0.10563 -0.15222 D6 -3.12271 -0.00040 0.00000 -0.00550 -0.00639 -3.12911 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08553 -0.00085 0.00000 -0.01080 -0.01070 -2.09623 D9 2.10318 0.00086 0.00000 0.00681 0.00636 2.10953 D10 -2.10318 -0.00086 0.00000 -0.00681 -0.00636 -2.10953 D11 2.09448 -0.00171 0.00000 -0.01761 -0.01706 2.07742 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08553 0.00085 0.00000 0.01080 0.01070 2.09623 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09448 0.00171 0.00000 0.01761 0.01706 -2.07742 D16 -1.70780 0.02641 0.00000 0.10133 0.09989 -1.60790 D17 2.68138 0.02205 0.00000 0.14410 0.14337 2.82475 D18 0.22841 0.00776 0.00000 0.04972 0.04927 0.27768 D19 1.36827 0.01221 0.00000 0.00098 0.00016 1.36844 D20 -0.52574 0.00785 0.00000 0.04374 0.04364 -0.48210 D21 -2.97870 -0.00644 0.00000 -0.05064 -0.05046 -3.02916 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06628 0.00128 0.00000 0.03085 0.02930 2.09558 D24 -2.08514 -0.00263 0.00000 -0.02561 -0.02407 -2.10921 D25 2.08514 0.00263 0.00000 0.02561 0.02407 2.10921 D26 -2.13176 0.00391 0.00000 0.05646 0.05337 -2.07839 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06628 -0.00128 0.00000 -0.03085 -0.02930 -2.09558 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.13176 -0.00391 0.00000 -0.05646 -0.05337 2.07839 D31 1.70780 -0.02641 0.00000 -0.10133 -0.09989 1.60790 D32 -1.36827 -0.01221 0.00000 -0.00098 -0.00016 -1.36844 D33 -0.22841 -0.00776 0.00000 -0.04972 -0.04927 -0.27768 D34 2.97870 0.00644 0.00000 0.05064 0.05046 3.02916 D35 -2.68138 -0.02205 0.00000 -0.14410 -0.14337 -2.82475 D36 0.52574 -0.00785 0.00000 -0.04374 -0.04364 0.48210 D37 -1.72769 0.02562 0.00000 0.10955 0.10884 -1.61885 D38 0.04659 0.01454 0.00000 0.10561 0.10563 0.15222 D39 2.80334 0.01476 0.00000 0.14201 0.14100 2.94433 D40 1.34843 0.01148 0.00000 0.00943 0.00961 1.35804 D41 3.12271 0.00040 0.00000 0.00550 0.00639 3.12911 D42 -0.40373 0.00062 0.00000 0.04189 0.04176 -0.36197 Item Value Threshold Converged? Maximum Force 0.033041 0.000450 NO RMS Force 0.012147 0.000300 NO Maximum Displacement 0.192240 0.001800 NO RMS Displacement 0.061618 0.001200 NO Predicted change in Energy=-2.758252D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979673 2.306094 1.967065 2 6 0 -1.423273 1.950106 0.704996 3 6 0 -2.062351 0.765483 0.430147 4 6 0 0.168545 -0.216724 -0.111486 5 6 0 0.726541 1.003597 0.183049 6 6 0 1.201347 1.345847 1.437541 7 1 0 -0.650780 3.308009 2.169603 8 1 0 -1.120196 2.567903 -0.125970 9 1 0 0.657928 1.785040 -0.557676 10 1 0 1.272207 0.594541 2.204096 11 1 0 1.787902 2.234319 1.577522 12 1 0 -1.252895 1.706279 2.817159 13 1 0 -2.636870 0.656110 -0.473004 14 1 0 -2.466621 0.183265 1.242660 15 1 0 0.315370 -1.041574 0.567228 16 1 0 0.084279 -0.541943 -1.133664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384314 0.000000 3 C 2.430595 1.373788 0.000000 4 C 3.464591 2.809925 2.496997 0.000000 5 C 2.791126 2.406244 2.809925 1.373788 0.000000 6 C 2.441172 2.791126 3.464591 2.430595 1.384314 7 H 1.073790 2.141429 3.388610 4.277663 3.339719 8 H 2.114021 1.078904 2.108469 3.068421 2.439874 9 H 3.054104 2.439874 3.068421 2.108469 1.078904 10 H 2.838409 3.369046 3.780925 2.690379 2.133005 11 H 2.795777 3.339719 4.277663 3.388610 2.141429 12 H 1.075680 2.133005 2.690379 3.780925 3.369046 13 H 3.379747 2.129537 1.075973 2.960218 3.444371 14 H 2.691130 2.121175 1.078234 2.989616 3.462948 15 H 3.852735 3.462948 2.989616 1.078234 2.121175 16 H 4.342561 3.444371 2.960218 1.075973 2.129537 6 7 8 9 10 6 C 0.000000 7 H 2.795777 0.000000 8 H 3.054104 2.457186 0.000000 9 H 2.114021 3.386768 1.990218 0.000000 10 H 1.075680 3.325955 3.879041 3.069530 0.000000 11 H 1.073790 2.729568 3.386768 2.457186 1.829593 12 H 2.838409 1.829593 3.069530 3.879041 2.826296 13 H 4.342561 4.237982 2.464891 3.483870 4.738306 14 H 3.852735 3.731022 3.061455 3.945846 3.882312 15 H 2.691130 4.734968 3.945846 3.061455 2.504346 16 H 3.379747 5.125818 3.483870 2.464891 3.720674 11 12 13 14 15 11 H 0.000000 12 H 3.325955 0.000000 13 H 5.125818 3.720674 0.000000 14 H 4.734968 2.504346 1.787755 0.000000 15 H 3.731022 3.882312 3.560890 3.113826 0.000000 16 H 4.237982 4.738306 3.045727 3.560890 1.787755 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753041 0.975750 1.220586 2 6 0 -0.399349 0.208927 1.203122 3 6 0 -0.399349 -1.164112 1.248498 4 6 0 -0.399349 -1.164112 -1.248498 5 6 0 -0.399349 0.208927 -1.203122 6 6 0 0.753041 0.975750 -1.220586 7 1 0 0.701559 2.038568 1.364784 8 1 0 -1.332029 0.709800 0.995109 9 1 0 -1.332029 0.709800 -0.995109 10 1 0 1.702172 0.507606 -1.413148 11 1 0 0.701559 2.038568 -1.364784 12 1 0 1.702172 0.507606 1.413148 13 1 0 -1.292559 -1.697606 1.522864 14 1 0 0.494801 -1.681763 1.556913 15 1 0 0.494801 -1.681763 -1.556913 16 1 0 -1.292559 -1.697606 -1.522864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4576787 3.4768797 2.2713409 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3086637335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.554264251 A.U. after 12 cycles Convg = 0.7480D-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 0.007761670 -0.008669913 -0.018293563 2 6 -0.038171114 0.015275262 0.024191731 3 6 -0.003575110 0.006928148 0.001454335 4 6 0.007565633 0.002023164 -0.001250496 5 6 0.042879944 -0.020409448 0.004513562 6 6 -0.017813712 0.002590275 -0.012084185 7 1 0.004300458 -0.002736259 -0.001239928 8 1 -0.010729075 0.002502895 0.005082407 9 1 0.010128384 -0.006680112 0.000018480 10 1 -0.000392981 0.001560158 -0.000850902 11 1 -0.004968796 0.001344757 0.001010530 12 1 0.001001176 0.000946347 -0.001189386 13 1 0.012696371 -0.003838676 -0.006021685 14 1 0.009163264 -0.002679949 0.000277579 15 1 -0.007241412 0.004542611 0.004260426 16 1 -0.012604701 0.007300740 0.000121095 ------------------------------------------------------------------- Cartesian Forces: Max 0.042879944 RMS 0.011708306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018953883 RMS 0.007815502 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22453 0.00645 0.01246 0.01815 0.01968 Eigenvalues --- 0.02232 0.03483 0.04494 0.05430 0.05759 Eigenvalues --- 0.05760 0.05898 0.06380 0.07311 0.07383 Eigenvalues --- 0.07786 0.07826 0.07950 0.08058 0.08325 Eigenvalues --- 0.08545 0.09942 0.12616 0.15765 0.15804 Eigenvalues --- 0.16220 0.17606 0.32177 0.36025 0.36031 Eigenvalues --- 0.36031 0.36033 0.36055 0.36058 0.36058 Eigenvalues --- 0.36062 0.36368 0.38672 0.39310 0.41081 Eigenvalues --- 0.41501 0.492961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.57600 -0.54802 0.18028 0.18028 -0.17722 R5 D17 D35 D20 D36 1 -0.17722 0.14695 -0.14695 0.13564 -0.13564 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06558 0.18028 -0.00167 -0.22453 2 R2 -0.57258 -0.54802 0.00000 0.00645 3 R3 0.00410 -0.00142 -0.03443 0.01246 4 R4 0.00340 -0.00147 0.00000 0.01815 5 R5 -0.06654 -0.17722 0.00000 0.01968 6 R6 0.00003 0.01955 0.01224 0.02232 7 R7 0.57481 0.57600 0.00000 0.03483 8 R8 -0.00422 -0.00244 0.00000 0.04494 9 R9 -0.00348 0.00082 -0.01730 0.05430 10 R10 -0.06654 -0.17722 0.00000 0.05759 11 R11 -0.00348 0.00082 0.00278 0.05760 12 R12 -0.00422 -0.00244 0.00000 0.05898 13 R13 0.06558 0.18028 -0.00090 0.06380 14 R14 0.00003 0.01955 0.00000 0.07311 15 R15 0.00340 -0.00147 0.00401 0.07383 16 R16 0.00410 -0.00142 0.00987 0.07786 17 A1 0.11165 0.10721 0.00000 0.07826 18 A2 -0.02279 -0.01655 0.00000 0.07950 19 A3 -0.01629 -0.02446 0.00148 0.08058 20 A4 0.04050 -0.00276 -0.00361 0.08325 21 A5 0.00781 0.02934 -0.00486 0.08545 22 A6 -0.01588 -0.00514 0.00000 0.09942 23 A7 -0.00019 -0.04535 0.00000 0.12616 24 A8 -0.01288 0.02349 0.00000 0.15765 25 A9 0.01292 0.01995 0.00450 0.15804 26 A10 -0.10971 -0.11166 -0.02283 0.16220 27 A11 0.03700 0.03435 0.00000 0.17606 28 A12 0.02888 0.03424 0.02099 0.32177 29 A13 -0.04199 -0.02375 -0.00309 0.36025 30 A14 -0.01051 -0.00024 0.00000 0.36031 31 A15 0.02641 0.00984 0.00000 0.36031 32 A16 -0.10971 -0.11166 -0.00057 0.36033 33 A17 -0.01051 -0.00024 -0.00088 0.36055 34 A18 -0.04199 -0.02375 0.00000 0.36058 35 A19 0.02888 0.03424 0.00000 0.36058 36 A20 0.03700 0.03435 -0.00236 0.36062 37 A21 0.02641 0.00984 0.00000 0.36368 38 A22 -0.00019 -0.04535 -0.01426 0.38672 39 A23 0.01292 0.01995 0.00000 0.39310 40 A24 -0.01288 0.02349 -0.00788 0.41081 41 A25 0.11165 0.10721 0.00000 0.41501 42 A26 0.00781 0.02934 -0.04810 0.49296 43 A27 0.04050 -0.00276 0.000001000.00000 44 A28 -0.01629 -0.02446 0.000001000.00000 45 A29 -0.02279 -0.01655 0.000001000.00000 46 A30 -0.01588 -0.00514 0.000001000.00000 47 D1 0.05749 0.06076 0.000001000.00000 48 D2 0.05750 0.07231 0.000001000.00000 49 D3 0.16967 0.12037 0.000001000.00000 50 D4 0.16968 0.13192 0.000001000.00000 51 D5 -0.01460 -0.03280 0.000001000.00000 52 D6 -0.01459 -0.02125 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00675 0.00053 0.000001000.00000 55 D9 -0.00358 -0.00081 0.000001000.00000 56 D10 0.00358 0.00081 0.000001000.00000 57 D11 -0.00317 0.00134 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00675 -0.00053 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00317 -0.00134 0.000001000.00000 62 D16 0.06115 0.05712 0.000001000.00000 63 D17 0.17072 0.14695 0.000001000.00000 64 D18 -0.01029 -0.00277 0.000001000.00000 65 D19 0.05886 0.04582 0.000001000.00000 66 D20 0.16843 0.13564 0.000001000.00000 67 D21 -0.01257 -0.01407 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00677 -0.00038 0.000001000.00000 70 D24 -0.00199 -0.00084 0.000001000.00000 71 D25 0.00199 0.00084 0.000001000.00000 72 D26 -0.00478 0.00045 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00677 0.00038 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00478 -0.00045 0.000001000.00000 77 D31 -0.06115 -0.05712 0.000001000.00000 78 D32 -0.05886 -0.04582 0.000001000.00000 79 D33 0.01029 0.00277 0.000001000.00000 80 D34 0.01257 0.01407 0.000001000.00000 81 D35 -0.17072 -0.14695 0.000001000.00000 82 D36 -0.16843 -0.13564 0.000001000.00000 83 D37 -0.05749 -0.06076 0.000001000.00000 84 D38 0.01460 0.03280 0.000001000.00000 85 D39 -0.16967 -0.12037 0.000001000.00000 86 D40 -0.05750 -0.07231 0.000001000.00000 87 D41 0.01459 0.02125 0.000001000.00000 88 D42 -0.16968 -0.13192 0.000001000.00000 RFO step: Lambda0=1.240464729D-05 Lambda=-3.89915184D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.07379078 RMS(Int)= 0.00367579 Iteration 2 RMS(Cart)= 0.00429251 RMS(Int)= 0.00143294 Iteration 3 RMS(Cart)= 0.00001914 RMS(Int)= 0.00143286 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00143286 ClnCor: largest displacement from symmetrization is 1.89D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61597 -0.01753 0.00000 -0.00861 -0.00859 2.60738 R2 4.61315 0.01018 0.00000 -0.10324 -0.10296 4.51019 R3 2.02917 -0.00147 0.00000 -0.00164 -0.00164 2.02753 R4 2.03274 -0.00172 0.00000 -0.00342 -0.00342 2.02932 R5 2.59608 -0.00831 0.00000 0.00239 0.00238 2.59846 R6 2.03883 -0.00550 0.00000 -0.00589 -0.00589 2.03295 R7 4.71864 0.00947 0.00000 -0.14406 -0.14435 4.57429 R8 2.03329 -0.00133 0.00000 -0.00319 -0.00319 2.03010 R9 2.03757 -0.00178 0.00000 -0.00583 -0.00583 2.03173 R10 2.59608 -0.00831 0.00000 0.00239 0.00238 2.59846 R11 2.03757 -0.00178 0.00000 -0.00583 -0.00583 2.03173 R12 2.03329 -0.00133 0.00000 -0.00319 -0.00319 2.03010 R13 2.61597 -0.01753 0.00000 -0.00861 -0.00859 2.60738 R14 2.03883 -0.00550 0.00000 -0.00589 -0.00589 2.03295 R15 2.03274 -0.00172 0.00000 -0.00342 -0.00342 2.02932 R16 2.02917 -0.00147 0.00000 -0.00164 -0.00164 2.02753 A1 1.55818 0.01016 0.00000 0.06135 0.06331 1.62149 A2 2.10605 -0.00052 0.00000 0.00821 0.00823 2.11428 A3 2.08945 -0.00073 0.00000 -0.00458 -0.00391 2.08554 A4 1.70549 0.00236 0.00000 -0.02308 -0.02454 1.68095 A5 1.75078 -0.01271 0.00000 -0.04849 -0.04911 1.70167 A6 2.03647 0.00120 0.00000 -0.00040 -0.00133 2.03514 A7 2.15702 0.00570 0.00000 -0.02580 -0.02677 2.13025 A8 2.05433 -0.00353 0.00000 0.00898 0.00776 2.06209 A9 2.06049 -0.00346 0.00000 0.00460 0.00342 2.06391 A10 1.53776 0.01036 0.00000 0.06979 0.07156 1.60932 A11 2.09899 -0.00065 0.00000 0.01360 0.01430 2.11330 A12 2.08206 -0.00123 0.00000 0.00177 0.00303 2.08508 A13 1.82864 -0.00232 0.00000 -0.06539 -0.06737 1.76126 A14 1.86088 -0.01677 0.00000 -0.10021 -0.10139 1.75949 A15 1.95782 0.00623 0.00000 0.03609 0.03008 1.98790 A16 1.53776 0.01036 0.00000 0.06979 0.07156 1.60932 A17 1.86088 -0.01677 0.00000 -0.10021 -0.10139 1.75949 A18 1.82864 -0.00232 0.00000 -0.06539 -0.06737 1.76126 A19 2.08206 -0.00123 0.00000 0.00177 0.00303 2.08508 A20 2.09899 -0.00065 0.00000 0.01360 0.01430 2.11330 A21 1.95782 0.00623 0.00000 0.03609 0.03008 1.98790 A22 2.15702 0.00570 0.00000 -0.02580 -0.02677 2.13025 A23 2.06049 -0.00346 0.00000 0.00460 0.00342 2.06391 A24 2.05433 -0.00353 0.00000 0.00898 0.00776 2.06209 A25 1.55818 0.01016 0.00000 0.06135 0.06331 1.62149 A26 1.75078 -0.01271 0.00000 -0.04849 -0.04911 1.70167 A27 1.70549 0.00236 0.00000 -0.02308 -0.02454 1.68095 A28 2.08945 -0.00073 0.00000 -0.00458 -0.00391 2.08554 A29 2.10605 -0.00052 0.00000 0.00821 0.00823 2.11428 A30 2.03647 0.00120 0.00000 -0.00040 -0.00133 2.03514 D1 1.61885 -0.01895 0.00000 -0.12581 -0.12540 1.49345 D2 -1.35804 -0.00921 0.00000 -0.03845 -0.03839 -1.39643 D3 -2.94433 -0.01017 0.00000 -0.11540 -0.11467 -3.05901 D4 0.36197 -0.00043 0.00000 -0.02804 -0.02766 0.33431 D5 -0.15222 -0.01008 0.00000 -0.10486 -0.10492 -0.25714 D6 -3.12911 -0.00034 0.00000 -0.01750 -0.01791 3.13617 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09623 -0.00017 0.00000 -0.00337 -0.00264 -2.09888 D9 2.10953 0.00116 0.00000 0.01599 0.01581 2.12534 D10 -2.10953 -0.00116 0.00000 -0.01599 -0.01581 -2.12534 D11 2.07742 -0.00132 0.00000 -0.01937 -0.01845 2.05897 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09623 0.00017 0.00000 0.00337 0.00264 2.09888 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07742 0.00132 0.00000 0.01937 0.01845 -2.05897 D16 -1.60790 0.01878 0.00000 0.12169 0.12117 -1.48673 D17 2.82475 0.01538 0.00000 0.15438 0.15396 2.97870 D18 0.27768 0.00521 0.00000 0.04652 0.04606 0.32374 D19 1.36844 0.00901 0.00000 0.03441 0.03446 1.40289 D20 -0.48210 0.00561 0.00000 0.06710 0.06724 -0.41486 D21 -3.02916 -0.00457 0.00000 -0.04076 -0.04066 -3.06982 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09558 -0.00017 0.00000 0.01111 0.00870 2.10428 D24 -2.10921 -0.00203 0.00000 -0.02643 -0.02445 -2.13366 D25 2.10921 0.00203 0.00000 0.02643 0.02445 2.13366 D26 -2.07839 0.00185 0.00000 0.03754 0.03315 -2.04525 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09558 0.00017 0.00000 -0.01111 -0.00870 -2.10428 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.07839 -0.00185 0.00000 -0.03754 -0.03315 2.04525 D31 1.60790 -0.01878 0.00000 -0.12169 -0.12117 1.48673 D32 -1.36844 -0.00901 0.00000 -0.03441 -0.03446 -1.40289 D33 -0.27768 -0.00521 0.00000 -0.04652 -0.04606 -0.32374 D34 3.02916 0.00457 0.00000 0.04076 0.04066 3.06982 D35 -2.82475 -0.01538 0.00000 -0.15438 -0.15396 -2.97870 D36 0.48210 -0.00561 0.00000 -0.06710 -0.06724 0.41486 D37 -1.61885 0.01895 0.00000 0.12581 0.12540 -1.49345 D38 0.15222 0.01008 0.00000 0.10486 0.10492 0.25714 D39 2.94433 0.01017 0.00000 0.11540 0.11467 3.05901 D40 1.35804 0.00921 0.00000 0.03845 0.03839 1.39643 D41 3.12911 0.00034 0.00000 0.01750 0.01791 -3.13617 D42 -0.36197 0.00043 0.00000 0.02804 0.02766 -0.33431 Item Value Threshold Converged? Maximum Force 0.018954 0.000450 NO RMS Force 0.007816 0.000300 NO Maximum Displacement 0.252072 0.001800 NO RMS Displacement 0.074426 0.001200 NO Predicted change in Energy=-2.315126D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958371 2.293715 1.951671 2 6 0 -1.472316 1.990112 0.707707 3 6 0 -2.022353 0.761926 0.425266 4 6 0 0.140296 -0.190234 -0.099798 5 6 0 0.784962 0.996290 0.159668 6 6 0 1.173974 1.354898 1.433965 7 1 0 -0.601167 3.279584 2.178884 8 1 0 -1.230183 2.640797 -0.114062 9 1 0 0.779379 1.756038 -0.601958 10 1 0 1.192337 0.612548 2.209706 11 1 0 1.741929 2.247979 1.610010 12 1 0 -1.190427 1.661618 2.788210 13 1 0 -2.549608 0.588630 -0.494547 14 1 0 -2.333231 0.123400 1.232470 15 1 0 0.189783 -0.987419 0.619915 16 1 0 -0.023548 -0.523530 -1.107842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379768 0.000000 3 C 2.410052 1.375048 0.000000 4 C 3.403762 2.829574 2.420610 0.000000 5 C 2.816700 2.526526 2.829574 1.375048 0.000000 6 C 2.386691 2.816700 3.403762 2.410052 1.379768 7 H 1.072920 2.141495 3.381353 4.216846 3.348435 8 H 2.112250 1.075789 2.109163 3.145338 2.615366 9 H 3.135266 2.615366 3.145338 2.109163 1.075789 10 H 2.741979 3.354707 3.679779 2.661777 2.125057 11 H 2.722213 3.348435 4.216846 3.381353 2.141495 12 H 1.073869 2.125057 2.661777 3.679779 3.354707 13 H 3.379842 2.137785 1.074283 2.828080 3.422505 14 H 2.667912 2.121595 1.075146 2.826949 3.411154 15 H 3.722590 3.411154 2.826949 1.075146 2.121595 16 H 4.262790 3.422505 2.828080 1.074283 2.137785 6 7 8 9 10 6 C 0.000000 7 H 2.722213 0.000000 8 H 3.135266 2.461973 0.000000 9 H 2.112250 3.458349 2.249262 0.000000 10 H 1.073869 3.214138 3.922026 3.063259 0.000000 11 H 1.072920 2.622580 3.458349 2.461973 1.826560 12 H 2.741979 1.826560 3.063259 3.922026 2.666979 13 H 4.262790 4.264374 2.469219 3.529381 4.616893 14 H 3.722590 3.722532 3.060581 3.964716 3.691054 15 H 2.667912 4.611214 3.964716 3.060581 2.468287 16 H 3.379842 5.059633 3.529381 2.469219 3.711492 11 12 13 14 15 11 H 0.000000 12 H 3.214138 0.000000 13 H 5.059633 3.711492 0.000000 14 H 4.611214 2.468287 1.801623 0.000000 15 H 3.722532 3.691054 3.351151 2.823959 0.000000 16 H 4.264374 4.616893 2.827367 3.351151 1.801623 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759170 0.958038 1.193345 2 6 0 -0.406115 0.222522 1.263263 3 6 0 -0.406115 -1.151505 1.210305 4 6 0 -0.406115 -1.151505 -1.210305 5 6 0 -0.406115 0.222522 -1.263263 6 6 0 0.759170 0.958038 -1.193345 7 1 0 0.750115 2.024417 1.311290 8 1 0 -1.340410 0.737494 1.124631 9 1 0 -1.340410 0.737494 -1.124631 10 1 0 1.703699 0.466693 -1.333490 11 1 0 0.750115 2.024417 -1.311290 12 1 0 1.703699 0.466693 1.333490 13 1 0 -1.298240 -1.714385 1.413684 14 1 0 0.503197 -1.688551 1.411979 15 1 0 0.503197 -1.688551 -1.411979 16 1 0 -1.298240 -1.714385 -1.413684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4817733 3.5121069 2.3031729 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9796832998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.577090843 A.U. after 13 cycles Convg = 0.1176D-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 0.010216879 -0.004193625 -0.014070232 2 6 -0.022985140 0.003427543 0.019430252 3 6 0.003891369 0.001687838 -0.004107628 4 6 -0.002726733 0.004601619 -0.002500837 5 6 0.023649462 -0.017104481 0.008107962 6 6 -0.014494896 0.006686339 -0.008070526 7 1 0.001251539 -0.001166424 -0.000786055 8 1 -0.007099779 0.002787804 0.002285460 9 1 0.007079897 -0.003455145 -0.001157185 10 1 0.000133693 0.000829388 0.000449749 11 1 -0.001870986 0.000208344 -0.000027945 12 1 0.000677534 0.000589949 0.000317711 13 1 0.007329082 -0.000798920 -0.003096245 14 1 0.005051108 -0.001600048 0.000431562 15 1 -0.003970041 0.002371734 0.002621782 16 1 -0.006132988 0.005128086 0.000172174 ------------------------------------------------------------------- Cartesian Forces: Max 0.023649462 RMS 0.007725665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012716416 RMS 0.004906871 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 --- -0.22389 0.00623 0.01568 0.01748 0.02011 Eigenvalues --- 0.02401 0.03709 0.04718 0.05621 0.05843 Eigenvalues --- 0.05867 0.06158 0.06663 0.07260 0.07475 Eigenvalues --- 0.07647 0.07798 0.07850 0.07913 0.08590 Eigenvalues --- 0.08972 0.09458 0.13333 0.15461 0.15511 Eigenvalues --- 0.16146 0.17842 0.32007 0.36029 0.36031 Eigenvalues --- 0.36031 0.36033 0.36055 0.36058 0.36058 Eigenvalues --- 0.36061 0.36368 0.38638 0.39343 0.41101 Eigenvalues --- 0.41452 0.490081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.58372 -0.54676 0.17974 0.17974 -0.17723 R5 D17 D35 D20 D36 1 -0.17723 0.14192 -0.14192 0.13444 -0.13444 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06559 0.17974 -0.00305 -0.22389 2 R2 -0.57351 -0.54676 0.00000 0.00623 3 R3 0.00411 -0.00143 -0.02456 0.01568 4 R4 0.00340 -0.00142 0.00000 0.01748 5 R5 -0.06628 -0.17723 0.00000 0.02011 6 R6 -0.00001 0.01964 0.01449 0.02401 7 R7 0.57379 0.58372 0.00000 0.03709 8 R8 -0.00423 -0.00239 0.00000 0.04718 9 R9 -0.00350 0.00096 -0.00517 0.05621 10 R10 -0.06628 -0.17723 0.00000 0.05843 11 R11 -0.00350 0.00096 0.01272 0.05867 12 R12 -0.00423 -0.00239 0.00000 0.06158 13 R13 0.06559 0.17974 0.00147 0.06663 14 R14 -0.00001 0.01964 0.00225 0.07260 15 R15 0.00340 -0.00142 0.00000 0.07475 16 R16 0.00411 -0.00143 0.00000 0.07647 17 A1 0.11026 0.10434 -0.00336 0.07798 18 A2 -0.02419 -0.01753 0.00000 0.07850 19 A3 -0.01502 -0.02309 -0.00053 0.07913 20 A4 0.04000 -0.00209 -0.00132 0.08590 21 A5 0.00911 0.03117 -0.00106 0.08972 22 A6 -0.01412 -0.00406 0.00000 0.09458 23 A7 -0.00031 -0.04370 0.00000 0.13333 24 A8 -0.01273 0.02190 0.00000 0.15461 25 A9 0.01277 0.01942 0.00185 0.15511 26 A10 -0.10808 -0.10691 -0.01179 0.16146 27 A11 0.03345 0.02922 0.00000 0.17842 28 A12 0.02213 0.02745 0.01438 0.32007 29 A13 -0.04124 -0.02372 -0.00045 0.36029 30 A14 -0.01155 0.00091 0.00000 0.36031 31 A15 0.02033 0.00531 0.00000 0.36031 32 A16 -0.10808 -0.10691 -0.00021 0.36033 33 A17 -0.01155 0.00091 -0.00074 0.36055 34 A18 -0.04124 -0.02372 0.00000 0.36058 35 A19 0.02213 0.02745 0.00000 0.36058 36 A20 0.03345 0.02922 -0.00127 0.36061 37 A21 0.02033 0.00531 0.00000 0.36368 38 A22 -0.00031 -0.04370 -0.00713 0.38638 39 A23 0.01277 0.01942 0.00000 0.39343 40 A24 -0.01273 0.02190 -0.00377 0.41101 41 A25 0.11026 0.10434 0.00000 0.41452 42 A26 0.00911 0.03117 -0.02587 0.49008 43 A27 0.04000 -0.00209 0.000001000.00000 44 A28 -0.01502 -0.02309 0.000001000.00000 45 A29 -0.02419 -0.01753 0.000001000.00000 46 A30 -0.01412 -0.00406 0.000001000.00000 47 D1 0.05832 0.06500 0.000001000.00000 48 D2 0.05779 0.07279 0.000001000.00000 49 D3 0.17022 0.12463 0.000001000.00000 50 D4 0.16969 0.13243 0.000001000.00000 51 D5 -0.01432 -0.02852 0.000001000.00000 52 D6 -0.01485 -0.02073 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00601 0.00029 0.000001000.00000 55 D9 -0.00160 -0.00119 0.000001000.00000 56 D10 0.00160 0.00119 0.000001000.00000 57 D11 -0.00441 0.00148 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00601 -0.00029 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00441 -0.00148 0.000001000.00000 62 D16 0.06219 0.05195 0.000001000.00000 63 D17 0.17282 0.14192 0.000001000.00000 64 D18 -0.01119 -0.00531 0.000001000.00000 65 D19 0.05920 0.04447 0.000001000.00000 66 D20 0.16983 0.13444 0.000001000.00000 67 D21 -0.01418 -0.01278 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00545 0.00227 0.000001000.00000 70 D24 -0.00036 0.00078 0.000001000.00000 71 D25 0.00036 -0.00078 0.000001000.00000 72 D26 -0.00509 0.00150 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00545 -0.00227 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00509 -0.00150 0.000001000.00000 77 D31 -0.06219 -0.05195 0.000001000.00000 78 D32 -0.05920 -0.04447 0.000001000.00000 79 D33 0.01119 0.00531 0.000001000.00000 80 D34 0.01418 0.01278 0.000001000.00000 81 D35 -0.17282 -0.14192 0.000001000.00000 82 D36 -0.16983 -0.13444 0.000001000.00000 83 D37 -0.05832 -0.06500 0.000001000.00000 84 D38 0.01432 0.02852 0.000001000.00000 85 D39 -0.17022 -0.12463 0.000001000.00000 86 D40 -0.05779 -0.07279 0.000001000.00000 87 D41 0.01485 0.02073 0.000001000.00000 88 D42 -0.16969 -0.13243 0.000001000.00000 RFO step: Lambda0=4.155446573D-05 Lambda=-2.46049665D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06661382 RMS(Int)= 0.00236578 Iteration 2 RMS(Cart)= 0.00328621 RMS(Int)= 0.00071166 Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00071164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071164 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60738 -0.00952 0.00000 -0.00291 -0.00290 2.60448 R2 4.51019 0.00226 0.00000 -0.15150 -0.15140 4.35879 R3 2.02753 -0.00082 0.00000 -0.00140 -0.00140 2.02612 R4 2.02932 -0.00025 0.00000 0.00002 0.00002 2.02934 R5 2.59846 -0.00450 0.00000 -0.00280 -0.00281 2.59566 R6 2.03295 -0.00166 0.00000 0.00082 0.00082 2.03377 R7 4.57429 -0.00040 0.00000 -0.16698 -0.16707 4.40722 R8 2.03010 -0.00082 0.00000 -0.00277 -0.00277 2.02733 R9 2.03173 -0.00019 0.00000 -0.00129 -0.00129 2.03044 R10 2.59846 -0.00450 0.00000 -0.00280 -0.00281 2.59566 R11 2.03173 -0.00019 0.00000 -0.00129 -0.00129 2.03044 R12 2.03010 -0.00082 0.00000 -0.00277 -0.00277 2.02733 R13 2.60738 -0.00952 0.00000 -0.00291 -0.00290 2.60448 R14 2.03295 -0.00166 0.00000 0.00082 0.00082 2.03377 R15 2.02932 -0.00025 0.00000 0.00002 0.00002 2.02934 R16 2.02753 -0.00082 0.00000 -0.00140 -0.00140 2.02612 A1 1.62149 0.00645 0.00000 0.05898 0.05889 1.68038 A2 2.11428 -0.00080 0.00000 -0.00070 -0.00142 2.11286 A3 2.08554 0.00015 0.00000 -0.00076 0.00005 2.08559 A4 1.68095 0.00276 0.00000 0.00444 0.00425 1.68520 A5 1.70167 -0.00863 0.00000 -0.04966 -0.04972 1.65196 A6 2.03514 0.00036 0.00000 -0.00375 -0.00399 2.03115 A7 2.13025 0.00513 0.00000 -0.00651 -0.00704 2.12321 A8 2.06209 -0.00324 0.00000 -0.00183 -0.00232 2.05977 A9 2.06391 -0.00305 0.00000 -0.00412 -0.00459 2.05932 A10 1.60932 0.00686 0.00000 0.06212 0.06206 1.67137 A11 2.11330 -0.00098 0.00000 -0.00013 0.00019 2.11349 A12 2.08508 -0.00024 0.00000 0.00228 0.00357 2.08866 A13 1.76126 -0.00057 0.00000 -0.03454 -0.03484 1.72642 A14 1.75949 -0.01104 0.00000 -0.08571 -0.08595 1.67354 A15 1.98790 0.00314 0.00000 0.02255 0.01968 2.00758 A16 1.60932 0.00686 0.00000 0.06212 0.06206 1.67137 A17 1.75949 -0.01104 0.00000 -0.08571 -0.08595 1.67354 A18 1.76126 -0.00057 0.00000 -0.03454 -0.03484 1.72642 A19 2.08508 -0.00024 0.00000 0.00228 0.00357 2.08866 A20 2.11330 -0.00098 0.00000 -0.00013 0.00019 2.11349 A21 1.98790 0.00314 0.00000 0.02255 0.01968 2.00758 A22 2.13025 0.00513 0.00000 -0.00651 -0.00704 2.12321 A23 2.06391 -0.00305 0.00000 -0.00412 -0.00459 2.05932 A24 2.06209 -0.00324 0.00000 -0.00183 -0.00232 2.05977 A25 1.62149 0.00645 0.00000 0.05898 0.05889 1.68038 A26 1.70167 -0.00863 0.00000 -0.04966 -0.04972 1.65196 A27 1.68095 0.00276 0.00000 0.00444 0.00425 1.68520 A28 2.08554 0.00015 0.00000 -0.00076 0.00005 2.08559 A29 2.11428 -0.00080 0.00000 -0.00070 -0.00142 2.11286 A30 2.03514 0.00036 0.00000 -0.00375 -0.00399 2.03115 D1 1.49345 -0.01272 0.00000 -0.11018 -0.11024 1.38321 D2 -1.39643 -0.00688 0.00000 -0.05246 -0.05248 -1.44890 D3 -3.05901 -0.00558 0.00000 -0.06848 -0.06849 -3.12750 D4 0.33431 0.00026 0.00000 -0.01075 -0.01073 0.32358 D5 -0.25714 -0.00650 0.00000 -0.08694 -0.08703 -0.34417 D6 3.13617 -0.00067 0.00000 -0.02922 -0.02927 3.10690 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09888 -0.00015 0.00000 -0.00323 -0.00236 -2.10124 D9 2.12534 0.00058 0.00000 0.00939 0.01005 2.13540 D10 -2.12534 -0.00058 0.00000 -0.00939 -0.01005 -2.13540 D11 2.05897 -0.00074 0.00000 -0.01262 -0.01242 2.04655 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09888 0.00015 0.00000 0.00323 0.00236 2.10124 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05897 0.00074 0.00000 0.01262 0.01242 -2.04655 D16 -1.48673 0.01244 0.00000 0.10844 0.10846 -1.37827 D17 2.97870 0.00897 0.00000 0.11011 0.11017 3.08888 D18 0.32374 0.00362 0.00000 0.04593 0.04585 0.36958 D19 1.40289 0.00658 0.00000 0.05097 0.05103 1.45392 D20 -0.41486 0.00311 0.00000 0.05265 0.05274 -0.36212 D21 -3.06982 -0.00225 0.00000 -0.01153 -0.01159 -3.08141 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10428 -0.00031 0.00000 0.00403 0.00237 2.10666 D24 -2.13366 -0.00063 0.00000 -0.00976 -0.00906 -2.14272 D25 2.13366 0.00063 0.00000 0.00976 0.00906 2.14272 D26 -2.04525 0.00031 0.00000 0.01379 0.01144 -2.03381 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10428 0.00031 0.00000 -0.00403 -0.00237 -2.10666 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04525 -0.00031 0.00000 -0.01379 -0.01144 2.03381 D31 1.48673 -0.01244 0.00000 -0.10844 -0.10846 1.37827 D32 -1.40289 -0.00658 0.00000 -0.05097 -0.05103 -1.45392 D33 -0.32374 -0.00362 0.00000 -0.04593 -0.04585 -0.36958 D34 3.06982 0.00225 0.00000 0.01153 0.01159 3.08141 D35 -2.97870 -0.00897 0.00000 -0.11011 -0.11017 -3.08888 D36 0.41486 -0.00311 0.00000 -0.05265 -0.05274 0.36212 D37 -1.49345 0.01272 0.00000 0.11018 0.11024 -1.38321 D38 0.25714 0.00650 0.00000 0.08694 0.08703 0.34417 D39 3.05901 0.00558 0.00000 0.06848 0.06849 3.12750 D40 1.39643 0.00688 0.00000 0.05246 0.05248 1.44890 D41 -3.13617 0.00067 0.00000 0.02922 0.02927 -3.10690 D42 -0.33431 -0.00026 0.00000 0.01075 0.01073 -0.32358 Item Value Threshold Converged? Maximum Force 0.012716 0.000450 NO RMS Force 0.004907 0.000300 NO Maximum Displacement 0.233881 0.001800 NO RMS Displacement 0.066667 0.001200 NO Predicted change in Energy=-1.333535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923403 2.278975 1.937748 2 6 0 -1.508823 2.003583 0.720798 3 6 0 -1.980482 0.750304 0.415013 4 6 0 0.103180 -0.167079 -0.090874 5 6 0 0.821280 0.977699 0.155079 6 6 0 1.137361 1.371673 1.437421 7 1 0 -0.570031 3.263931 2.171319 8 1 0 -1.336711 2.690181 -0.089892 9 1 0 0.886995 1.711140 -0.629780 10 1 0 1.110964 0.651399 2.233489 11 1 0 1.709424 2.260345 1.617896 12 1 0 -1.105367 1.627193 2.771586 13 1 0 -2.477593 0.557290 -0.515883 14 1 0 -2.214556 0.062356 1.206475 15 1 0 0.066019 -0.941723 0.652780 16 1 0 -0.096798 -0.490913 -1.093909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378232 0.000000 3 C 2.402701 1.373563 0.000000 4 C 3.339515 2.822967 2.332201 0.000000 5 C 2.813387 2.608037 2.822967 1.373563 0.000000 6 C 2.306571 2.813387 3.339515 2.402701 1.378232 7 H 1.072178 2.138649 3.375249 4.164440 3.350795 8 H 2.109796 1.076224 2.105349 3.199566 2.765778 9 H 3.192519 2.765778 3.199566 2.105349 1.076224 10 H 2.622044 3.313596 3.587990 2.662367 2.123718 11 H 2.652251 3.350795 4.164440 3.375249 2.138649 12 H 1.073879 2.123718 2.662367 3.587990 3.313596 13 H 3.376390 2.135336 1.072818 2.713989 3.392564 14 H 2.667440 2.121863 1.074465 2.666019 3.340596 15 H 3.605966 3.340596 2.666019 1.074465 2.121863 16 H 4.188855 3.392564 2.713989 1.072818 2.135336 6 7 8 9 10 6 C 0.000000 7 H 2.652251 0.000000 8 H 3.192519 2.455619 0.000000 9 H 2.109796 3.518557 2.488949 0.000000 10 H 1.073879 3.107239 3.942822 3.061294 0.000000 11 H 1.072178 2.551349 3.518557 2.455619 1.823682 12 H 2.622044 1.823682 3.061294 3.942822 2.480694 13 H 4.188855 4.264475 2.456075 3.558764 4.521685 14 H 3.605966 3.726321 3.058864 3.963577 3.529987 15 H 2.667440 4.516419 3.963577 3.058864 2.475598 16 H 3.376390 4.998452 3.558764 2.456075 3.719562 11 12 13 14 15 11 H 0.000000 12 H 3.107239 0.000000 13 H 4.998452 3.719562 0.000000 14 H 4.516419 2.475598 1.811260 0.000000 15 H 3.726321 3.529987 3.175339 2.552601 0.000000 16 H 4.264475 4.521685 2.664776 3.175339 1.811260 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197684 1.202158 1.153286 2 6 0 -0.457315 -0.001080 1.304019 3 6 0 0.197684 -1.200509 1.166101 4 6 0 0.197684 -1.200509 -1.166101 5 6 0 -0.457315 -0.001080 -1.304019 6 6 0 0.197684 1.202158 -1.153286 7 1 0 -0.320158 2.132978 1.275674 8 1 0 -1.531889 -0.002624 1.244475 9 1 0 -1.531889 -0.002624 -1.244475 10 1 0 1.267482 1.236336 -1.240347 11 1 0 -0.320158 2.132978 -1.275674 12 1 0 1.267482 1.236336 1.240347 13 1 0 -0.309540 -2.131107 1.332388 14 1 0 1.265790 -1.239000 1.276301 15 1 0 1.265790 -1.239000 -1.276301 16 1 0 -0.309540 -2.131107 -1.332388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5018737 3.6042323 2.3450810 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2189382286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.590418381 A.U. after 14 cycles Convg = 0.1571D-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 0.011555313 -0.003099984 -0.009341970 2 6 -0.014503134 0.000368995 0.012708254 3 6 0.006345193 -0.000968090 -0.004868330 4 6 -0.006351914 0.004622122 -0.001785633 5 6 0.013835271 -0.012107680 0.005828049 6 6 -0.012691850 0.007575422 -0.003455066 7 1 -0.000488973 0.000104770 -0.000028742 8 1 -0.005563328 0.002113343 0.002034032 9 1 0.005591984 -0.002798056 -0.000674336 10 1 0.001053251 0.000404722 0.000195465 11 1 0.000354143 -0.000266432 -0.000233440 12 1 -0.000267972 0.000986423 0.000516241 13 1 0.002885230 0.000123755 -0.001534811 14 1 0.001828350 -0.000417603 0.000080570 15 1 -0.001352794 0.000982974 0.000852911 16 1 -0.002228769 0.002375318 -0.000293197 ------------------------------------------------------------------- Cartesian Forces: Max 0.014503134 RMS 0.005487179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008568807 RMS 0.003112817 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.22347 0.00613 0.01543 0.01660 0.02039 Eigenvalues --- 0.02430 0.03864 0.04970 0.05486 0.05856 Eigenvalues --- 0.06154 0.06232 0.06683 0.07028 0.07249 Eigenvalues --- 0.07816 0.07946 0.07952 0.07955 0.08893 Eigenvalues --- 0.09023 0.09248 0.14088 0.15228 0.15265 Eigenvalues --- 0.16121 0.18235 0.31813 0.36029 0.36031 Eigenvalues --- 0.36031 0.36033 0.36056 0.36058 0.36058 Eigenvalues --- 0.36062 0.36368 0.38599 0.39320 0.41087 Eigenvalues --- 0.41440 0.489071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.58794 -0.54963 0.17928 0.17928 -0.17677 R5 D35 D17 D20 D36 1 -0.17677 -0.13939 0.13939 0.13319 -0.13319 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06574 0.17928 -0.00136 -0.22347 2 R2 -0.57474 -0.54963 0.00000 0.00613 3 R3 0.00418 -0.00142 -0.01829 0.01543 4 R4 0.00346 -0.00143 0.00000 0.01660 5 R5 -0.06574 -0.17677 0.00000 0.02039 6 R6 0.00000 0.01964 0.00950 0.02430 7 R7 0.57478 0.58794 0.00000 0.03864 8 R8 -0.00417 -0.00236 0.00000 0.04970 9 R9 -0.00346 0.00096 -0.00173 0.05486 10 R10 -0.06574 -0.17677 0.00000 0.05856 11 R11 -0.00346 0.00096 -0.00787 0.06154 12 R12 -0.00417 -0.00236 0.00000 0.06232 13 R13 0.06574 0.17928 0.00068 0.06683 14 R14 0.00000 0.01964 0.00135 0.07028 15 R15 0.00346 -0.00143 0.00000 0.07249 16 R16 0.00418 -0.00142 0.00000 0.07816 17 A1 0.10854 0.10370 -0.00027 0.07946 18 A2 -0.02843 -0.02031 -0.00022 0.07952 19 A3 -0.01452 -0.02260 0.00000 0.07955 20 A4 0.04173 -0.00086 0.00053 0.08893 21 A5 0.01003 0.03067 0.00000 0.09023 22 A6 -0.01357 -0.00418 -0.00083 0.09248 23 A7 -0.00005 -0.04236 0.00000 0.14088 24 A8 -0.01218 0.02105 0.00000 0.15228 25 A9 0.01223 0.01850 0.00108 0.15265 26 A10 -0.10841 -0.10183 -0.00718 0.16121 27 A11 0.03266 0.02718 0.00000 0.18235 28 A12 0.01720 0.02304 0.00997 0.31813 29 A13 -0.04162 -0.02664 -0.00006 0.36029 30 A14 -0.01001 0.00081 0.00000 0.36031 31 A15 0.01618 0.00287 0.00000 0.36031 32 A16 -0.10841 -0.10183 -0.00020 0.36033 33 A17 -0.01001 0.00081 0.00010 0.36056 34 A18 -0.04162 -0.02664 0.00000 0.36058 35 A19 0.01720 0.02304 0.00000 0.36058 36 A20 0.03266 0.02718 -0.00018 0.36062 37 A21 0.01618 0.00287 0.00000 0.36368 38 A22 -0.00005 -0.04236 -0.00574 0.38599 39 A23 0.01223 0.01850 0.00000 0.39320 40 A24 -0.01218 0.02105 -0.00074 0.41087 41 A25 0.10854 0.10370 0.00000 0.41440 42 A26 0.01003 0.03067 -0.01312 0.48907 43 A27 0.04173 -0.00086 0.000001000.00000 44 A28 -0.01452 -0.02260 0.000001000.00000 45 A29 -0.02843 -0.02031 0.000001000.00000 46 A30 -0.01357 -0.00418 0.000001000.00000 47 D1 0.05940 0.06434 0.000001000.00000 48 D2 0.05731 0.07098 0.000001000.00000 49 D3 0.17156 0.12461 0.000001000.00000 50 D4 0.16947 0.13125 0.000001000.00000 51 D5 -0.01343 -0.02808 0.000001000.00000 52 D6 -0.01552 -0.02145 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00421 0.00117 0.000001000.00000 55 D9 0.00160 0.00030 0.000001000.00000 56 D10 -0.00160 -0.00030 0.000001000.00000 57 D11 -0.00581 0.00087 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00421 -0.00117 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00581 -0.00087 0.000001000.00000 62 D16 0.05955 0.04859 0.000001000.00000 63 D17 0.17110 0.13939 0.000001000.00000 64 D18 -0.01334 -0.00652 0.000001000.00000 65 D19 0.05749 0.04239 0.000001000.00000 66 D20 0.16904 0.13319 0.000001000.00000 67 D21 -0.01540 -0.01272 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00372 0.00535 0.000001000.00000 70 D24 0.00263 0.00334 0.000001000.00000 71 D25 -0.00263 -0.00334 0.000001000.00000 72 D26 -0.00635 0.00201 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00372 -0.00535 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00635 -0.00201 0.000001000.00000 77 D31 -0.05955 -0.04859 0.000001000.00000 78 D32 -0.05749 -0.04239 0.000001000.00000 79 D33 0.01334 0.00652 0.000001000.00000 80 D34 0.01540 0.01272 0.000001000.00000 81 D35 -0.17110 -0.13939 0.000001000.00000 82 D36 -0.16904 -0.13319 0.000001000.00000 83 D37 -0.05940 -0.06434 0.000001000.00000 84 D38 0.01343 0.02808 0.000001000.00000 85 D39 -0.17156 -0.12461 0.000001000.00000 86 D40 -0.05731 -0.07098 0.000001000.00000 87 D41 0.01552 0.02145 0.000001000.00000 88 D42 -0.16947 -0.13125 0.000001000.00000 RFO step: Lambda0=8.247994549D-06 Lambda=-1.51386993D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.06233093 RMS(Int)= 0.00213475 Iteration 2 RMS(Cart)= 0.00311266 RMS(Int)= 0.00050764 Iteration 3 RMS(Cart)= 0.00000769 RMS(Int)= 0.00050762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050762 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60448 -0.00370 0.00000 0.00289 0.00290 2.60738 R2 4.35879 -0.00059 0.00000 -0.16895 -0.16893 4.18986 R3 2.02612 -0.00007 0.00000 0.00039 0.00039 2.02652 R4 2.02934 -0.00015 0.00000 -0.00003 -0.00003 2.02931 R5 2.59566 -0.00138 0.00000 0.00241 0.00241 2.59807 R6 2.03377 -0.00107 0.00000 0.00109 0.00109 2.03486 R7 4.40722 -0.00141 0.00000 -0.17774 -0.17777 4.22946 R8 2.02733 -0.00003 0.00000 -0.00053 -0.00053 2.02680 R9 2.03044 -0.00007 0.00000 -0.00087 -0.00087 2.02957 R10 2.59566 -0.00138 0.00000 0.00241 0.00241 2.59807 R11 2.03044 -0.00007 0.00000 -0.00087 -0.00087 2.02957 R12 2.02733 -0.00003 0.00000 -0.00053 -0.00053 2.02680 R13 2.60448 -0.00370 0.00000 0.00289 0.00290 2.60738 R14 2.03377 -0.00107 0.00000 0.00109 0.00109 2.03486 R15 2.02934 -0.00015 0.00000 -0.00003 -0.00003 2.02931 R16 2.02612 -0.00007 0.00000 0.00039 0.00039 2.02652 A1 1.68038 0.00417 0.00000 0.05776 0.05704 1.73743 A2 2.11286 -0.00085 0.00000 -0.00440 -0.00593 2.10694 A3 2.08559 0.00017 0.00000 -0.00243 -0.00190 2.08370 A4 1.68520 0.00293 0.00000 0.02361 0.02372 1.70892 A5 1.65196 -0.00540 0.00000 -0.04200 -0.04176 1.61019 A6 2.03115 0.00002 0.00000 -0.00773 -0.00768 2.02346 A7 2.12321 0.00346 0.00000 -0.00361 -0.00410 2.11911 A8 2.05977 -0.00235 0.00000 -0.00448 -0.00463 2.05514 A9 2.05932 -0.00192 0.00000 -0.00293 -0.00312 2.05620 A10 1.67137 0.00424 0.00000 0.05963 0.05893 1.73030 A11 2.11349 -0.00081 0.00000 -0.00318 -0.00344 2.11004 A12 2.08866 -0.00004 0.00000 -0.00050 0.00071 2.08937 A13 1.72642 0.00104 0.00000 -0.00677 -0.00667 1.71975 A14 1.67354 -0.00669 0.00000 -0.06978 -0.06958 1.60396 A15 2.00758 0.00129 0.00000 0.00891 0.00801 2.01558 A16 1.67137 0.00424 0.00000 0.05963 0.05893 1.73030 A17 1.67354 -0.00669 0.00000 -0.06978 -0.06958 1.60396 A18 1.72642 0.00104 0.00000 -0.00677 -0.00667 1.71975 A19 2.08866 -0.00004 0.00000 -0.00050 0.00071 2.08937 A20 2.11349 -0.00081 0.00000 -0.00318 -0.00344 2.11004 A21 2.00758 0.00129 0.00000 0.00891 0.00801 2.01558 A22 2.12321 0.00346 0.00000 -0.00361 -0.00410 2.11911 A23 2.05932 -0.00192 0.00000 -0.00293 -0.00312 2.05620 A24 2.05977 -0.00235 0.00000 -0.00448 -0.00463 2.05514 A25 1.68038 0.00417 0.00000 0.05776 0.05704 1.73743 A26 1.65196 -0.00540 0.00000 -0.04200 -0.04176 1.61019 A27 1.68520 0.00293 0.00000 0.02361 0.02372 1.70892 A28 2.08559 0.00017 0.00000 -0.00243 -0.00190 2.08370 A29 2.11286 -0.00085 0.00000 -0.00440 -0.00593 2.10694 A30 2.03115 0.00002 0.00000 -0.00773 -0.00768 2.02346 D1 1.38321 -0.00857 0.00000 -0.10799 -0.10816 1.27504 D2 -1.44890 -0.00517 0.00000 -0.06688 -0.06693 -1.51583 D3 -3.12750 -0.00262 0.00000 -0.04410 -0.04440 3.11129 D4 0.32358 0.00077 0.00000 -0.00299 -0.00316 0.32041 D5 -0.34417 -0.00477 0.00000 -0.09260 -0.09261 -0.43678 D6 3.10690 -0.00138 0.00000 -0.05148 -0.05137 3.05553 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10124 0.00011 0.00000 0.00066 0.00151 -2.09973 D9 2.13540 0.00058 0.00000 0.01216 0.01341 2.14881 D10 -2.13540 -0.00058 0.00000 -0.01216 -0.01341 -2.14881 D11 2.04655 -0.00047 0.00000 -0.01150 -0.01190 2.03465 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10124 -0.00011 0.00000 -0.00066 -0.00151 2.09973 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04655 0.00047 0.00000 0.01150 0.01190 -2.03465 D16 -1.37827 0.00850 0.00000 0.10689 0.10705 -1.27123 D17 3.08888 0.00473 0.00000 0.07721 0.07740 -3.11691 D18 0.36958 0.00321 0.00000 0.06081 0.06083 0.43041 D19 1.45392 0.00504 0.00000 0.06552 0.06553 1.51945 D20 -0.36212 0.00126 0.00000 0.03584 0.03588 -0.32624 D21 -3.08141 -0.00026 0.00000 0.01944 0.01931 -3.06210 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10666 -0.00047 0.00000 -0.00225 -0.00343 2.10322 D24 -2.14272 -0.00046 0.00000 -0.01021 -0.01051 -2.15323 D25 2.14272 0.00046 0.00000 0.01021 0.01051 2.15323 D26 -2.03381 -0.00001 0.00000 0.00795 0.00708 -2.02673 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10666 0.00047 0.00000 0.00225 0.00343 -2.10322 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03381 0.00001 0.00000 -0.00795 -0.00708 2.02673 D31 1.37827 -0.00850 0.00000 -0.10689 -0.10705 1.27123 D32 -1.45392 -0.00504 0.00000 -0.06552 -0.06553 -1.51945 D33 -0.36958 -0.00321 0.00000 -0.06081 -0.06083 -0.43041 D34 3.08141 0.00026 0.00000 -0.01944 -0.01931 3.06210 D35 -3.08888 -0.00473 0.00000 -0.07721 -0.07740 3.11691 D36 0.36212 -0.00126 0.00000 -0.03584 -0.03588 0.32624 D37 -1.38321 0.00857 0.00000 0.10799 0.10816 -1.27504 D38 0.34417 0.00477 0.00000 0.09260 0.09261 0.43678 D39 3.12750 0.00262 0.00000 0.04410 0.04440 -3.11129 D40 1.44890 0.00517 0.00000 0.06688 0.06693 1.51583 D41 -3.10690 0.00138 0.00000 0.05148 0.05137 -3.05553 D42 -0.32358 -0.00077 0.00000 0.00299 0.00316 -0.32041 Item Value Threshold Converged? Maximum Force 0.008569 0.000450 NO RMS Force 0.003113 0.000300 NO Maximum Displacement 0.212993 0.001800 NO RMS Displacement 0.062184 0.001200 NO Predicted change in Energy=-8.352560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882946 2.265053 1.923570 2 6 0 -1.540342 2.007371 0.738166 3 6 0 -1.937888 0.735174 0.401052 4 6 0 0.061729 -0.145207 -0.084430 5 6 0 0.849473 0.955197 0.157950 6 6 0 1.097950 1.392916 1.442634 7 1 0 -0.553359 3.257110 2.162756 8 1 0 -1.449012 2.731541 -0.053501 9 1 0 0.997152 1.654558 -0.647398 10 1 0 1.036572 0.696490 2.257746 11 1 0 1.691367 2.268814 1.617765 12 1 0 -1.019902 1.601903 2.757031 13 1 0 -2.428372 0.540713 -0.532729 14 1 0 -2.109936 0.009002 1.173424 15 1 0 -0.046692 -0.899392 0.672494 16 1 0 -0.144337 -0.464890 -1.087264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379765 0.000000 3 C 2.402395 1.374837 0.000000 4 C 3.276253 2.806580 2.238132 0.000000 5 C 2.799002 2.674871 2.806580 1.374837 0.000000 6 C 2.217177 2.799002 3.276253 2.402395 1.379765 7 H 1.072387 2.136688 3.373527 4.123583 3.359462 8 H 2.108756 1.076801 2.105018 3.249458 2.912583 9 H 3.243047 2.912583 3.249458 2.105018 1.076801 10 H 2.501322 3.266193 3.506597 2.672931 2.123930 11 H 2.592415 3.359462 4.123583 3.373527 2.136688 12 H 1.073864 2.123930 2.672931 3.506597 3.266193 13 H 3.375663 2.134212 1.072537 2.621462 3.375366 14 H 2.675443 2.123056 1.074004 2.514380 3.268726 15 H 3.504030 3.268726 2.514380 1.074004 2.123056 16 H 4.130769 3.375366 2.621462 1.072537 2.134212 6 7 8 9 10 6 C 0.000000 7 H 2.592415 0.000000 8 H 3.243047 2.447491 0.000000 9 H 2.108756 3.587370 2.737942 0.000000 10 H 1.073864 3.015573 3.957451 3.059299 0.000000 11 H 1.072387 2.512476 3.587370 2.447491 1.819488 12 H 2.501322 1.819488 3.059299 3.957451 2.301770 13 H 4.130769 4.261470 2.447149 3.603889 4.451612 14 H 3.504030 3.735226 3.058494 3.959450 3.398368 15 H 2.675443 4.444558 3.959450 3.058494 2.496662 16 H 3.375663 4.958145 3.603889 2.447149 3.732618 11 12 13 14 15 11 H 0.000000 12 H 3.015573 0.000000 13 H 4.958145 3.732618 0.000000 14 H 4.444558 2.496662 1.815234 0.000000 15 H 3.735226 3.398368 3.032962 2.309347 0.000000 16 H 4.261470 4.451612 2.556474 3.032962 1.815234 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191591 1.201936 1.108588 2 6 0 -0.444087 -0.001100 1.337436 3 6 0 0.191591 -1.200436 1.119066 4 6 0 0.191591 -1.200436 -1.119066 5 6 0 -0.444087 -0.001100 -1.337436 6 6 0 0.191591 1.201936 -1.108588 7 1 0 -0.323860 2.130657 1.256238 8 1 0 -1.520426 -0.001415 1.368971 9 1 0 -1.520426 -0.001415 -1.368971 10 1 0 1.263637 1.247883 -1.150885 11 1 0 -0.323860 2.130657 -1.256238 12 1 0 1.263637 1.247883 1.150885 13 1 0 -0.317833 -2.130752 1.278237 14 1 0 1.263915 -1.248776 1.154673 15 1 0 1.263915 -1.248776 -1.154673 16 1 0 -0.317833 -2.130752 -1.278237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5186764 3.7135371 2.3846529 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5057374650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.598443102 A.U. after 12 cycles Convg = 0.5373D-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 0.010063248 -0.002306162 -0.005892568 2 6 -0.009251044 -0.001315076 0.007234816 3 6 0.005729617 0.000086953 -0.003749251 4 6 -0.004809449 0.004727035 -0.001190499 5 6 0.007397546 -0.008645025 0.003192750 6 6 -0.009906995 0.006486225 -0.001044047 7 1 -0.001345689 0.000526280 0.000406316 8 1 -0.004089058 0.001028001 0.001811561 9 1 0.003863584 -0.002473344 -0.000119240 10 1 0.002253389 -0.000292309 -0.000246284 11 1 0.001330016 -0.000651765 -0.000243311 12 1 -0.001644926 0.001424019 0.000700177 13 1 0.000019939 0.000545126 -0.000335706 14 1 -0.001191203 0.000763339 0.000239607 15 1 0.001339882 -0.000351033 -0.000374908 16 1 0.000241143 0.000447736 -0.000389412 ------------------------------------------------------------------- Cartesian Forces: Max 0.010063248 RMS 0.003866854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004983927 RMS 0.001817335 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.22313 0.00608 0.01561 0.01665 0.02059 Eigenvalues --- 0.02452 0.03985 0.05164 0.05307 0.05967 Eigenvalues --- 0.06279 0.06468 0.06686 0.06748 0.06903 Eigenvalues --- 0.07989 0.08073 0.08114 0.08147 0.08709 Eigenvalues --- 0.09264 0.09544 0.14893 0.15051 0.15067 Eigenvalues --- 0.16197 0.18673 0.31626 0.36030 0.36031 Eigenvalues --- 0.36031 0.36033 0.36056 0.36058 0.36058 Eigenvalues --- 0.36063 0.36368 0.38565 0.39285 0.41052 Eigenvalues --- 0.41452 0.488751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.58403 -0.56021 0.17881 0.17881 -0.17597 R5 D35 D17 D20 D36 1 -0.17597 -0.13992 0.13992 0.13310 -0.13310 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06563 0.17881 0.00160 -0.22313 2 R2 -0.57530 -0.56021 0.00000 0.00608 3 R3 0.00423 -0.00142 0.00000 0.01561 4 R4 0.00350 -0.00143 -0.01046 0.01665 5 R5 -0.06515 -0.17597 0.00000 0.02059 6 R6 0.00000 0.01973 0.00538 0.02452 7 R7 0.57760 0.58403 0.00000 0.03985 8 R8 -0.00413 -0.00239 0.00000 0.05164 9 R9 -0.00342 0.00094 -0.00045 0.05307 10 R10 -0.06515 -0.17597 0.00000 0.05967 11 R11 -0.00342 0.00094 0.00000 0.06279 12 R12 -0.00413 -0.00239 -0.00162 0.06468 13 R13 0.06563 0.17881 0.00020 0.06686 14 R14 0.00000 0.01973 -0.00109 0.06748 15 R15 0.00350 -0.00143 0.00000 0.06903 16 R16 0.00423 -0.00142 0.00000 0.07989 17 A1 0.10703 0.10533 0.00009 0.08073 18 A2 -0.03479 -0.02489 0.00000 0.08114 19 A3 -0.01541 -0.02334 -0.00008 0.08147 20 A4 0.04357 0.00127 0.00000 0.08709 21 A5 0.01085 0.02845 0.00023 0.09264 22 A6 -0.01425 -0.00574 0.00009 0.09544 23 A7 0.00019 -0.04100 0.00000 0.14893 24 A8 -0.01129 0.02037 0.00000 0.15051 25 A9 0.01147 0.01710 0.00045 0.15067 26 A10 -0.10917 -0.09500 -0.00493 0.16197 27 A11 0.03508 0.02766 0.00000 0.18673 28 A12 0.01444 0.02095 0.00644 0.31626 29 A13 -0.04232 -0.03043 -0.00012 0.36030 30 A14 -0.00812 -0.00202 0.00000 0.36031 31 A15 0.01401 0.00227 0.00000 0.36031 32 A16 -0.10917 -0.09500 -0.00009 0.36033 33 A17 -0.00812 -0.00202 0.00022 0.36056 34 A18 -0.04232 -0.03043 0.00000 0.36058 35 A19 0.01444 0.02095 0.00000 0.36058 36 A20 0.03508 0.02766 0.00026 0.36063 37 A21 0.01401 0.00227 0.00000 0.36368 38 A22 0.00019 -0.04100 -0.00412 0.38565 39 A23 0.01147 0.01710 0.00000 0.39285 40 A24 -0.01129 0.02037 0.00122 0.41052 41 A25 0.10703 0.10533 0.00000 0.41452 42 A26 0.01085 0.02845 -0.00781 0.48875 43 A27 0.04357 0.00127 0.000001000.00000 44 A28 -0.01541 -0.02334 0.000001000.00000 45 A29 -0.03479 -0.02489 0.000001000.00000 46 A30 -0.01425 -0.00574 0.000001000.00000 47 D1 0.05999 0.05870 0.000001000.00000 48 D2 0.05659 0.06614 0.000001000.00000 49 D3 0.17185 0.12155 0.000001000.00000 50 D4 0.16845 0.12898 0.000001000.00000 51 D5 -0.01234 -0.03131 0.000001000.00000 52 D6 -0.01574 -0.02387 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00199 0.00254 0.000001000.00000 55 D9 0.00564 0.00325 0.000001000.00000 56 D10 -0.00564 -0.00325 0.000001000.00000 57 D11 -0.00763 -0.00071 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00199 -0.00254 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00763 0.00071 0.000001000.00000 62 D16 0.05596 0.04893 0.000001000.00000 63 D17 0.16833 0.13992 0.000001000.00000 64 D18 -0.01531 -0.00516 0.000001000.00000 65 D19 0.05498 0.04211 0.000001000.00000 66 D20 0.16735 0.13310 0.000001000.00000 67 D21 -0.01629 -0.01198 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00148 0.00832 0.000001000.00000 70 D24 0.00660 0.00690 0.000001000.00000 71 D25 -0.00660 -0.00690 0.000001000.00000 72 D26 -0.00808 0.00142 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00148 -0.00832 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00808 -0.00142 0.000001000.00000 77 D31 -0.05596 -0.04893 0.000001000.00000 78 D32 -0.05498 -0.04211 0.000001000.00000 79 D33 0.01531 0.00516 0.000001000.00000 80 D34 0.01629 0.01198 0.000001000.00000 81 D35 -0.16833 -0.13992 0.000001000.00000 82 D36 -0.16735 -0.13310 0.000001000.00000 83 D37 -0.05999 -0.05870 0.000001000.00000 84 D38 0.01234 0.03131 0.000001000.00000 85 D39 -0.17185 -0.12155 0.000001000.00000 86 D40 -0.05659 -0.06614 0.000001000.00000 87 D41 0.01574 0.02387 0.000001000.00000 88 D42 -0.16845 -0.12898 0.000001000.00000 RFO step: Lambda0=1.145999069D-05 Lambda=-6.22747290D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05498043 RMS(Int)= 0.00231501 Iteration 2 RMS(Cart)= 0.00324573 RMS(Int)= 0.00066253 Iteration 3 RMS(Cart)= 0.00000780 RMS(Int)= 0.00066252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066252 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60738 -0.00082 0.00000 0.00291 0.00291 2.61029 R2 4.18986 -0.00007 0.00000 -0.15988 -0.15986 4.03000 R3 2.02652 0.00016 0.00000 0.00143 0.00143 2.02794 R4 2.02931 -0.00013 0.00000 -0.00016 -0.00016 2.02915 R5 2.59807 -0.00135 0.00000 0.00652 0.00652 2.60458 R6 2.03486 -0.00099 0.00000 0.00086 0.00086 2.03571 R7 4.22946 0.00198 0.00000 -0.18226 -0.18228 4.04717 R8 2.02680 0.00018 0.00000 0.00060 0.00060 2.02740 R9 2.02957 -0.00015 0.00000 -0.00137 -0.00137 2.02820 R10 2.59807 -0.00135 0.00000 0.00652 0.00652 2.60458 R11 2.02957 -0.00015 0.00000 -0.00137 -0.00137 2.02820 R12 2.02680 0.00018 0.00000 0.00060 0.00060 2.02740 R13 2.60738 -0.00082 0.00000 0.00291 0.00291 2.61029 R14 2.03486 -0.00099 0.00000 0.00086 0.00086 2.03571 R15 2.02931 -0.00013 0.00000 -0.00016 -0.00016 2.02915 R16 2.02652 0.00016 0.00000 0.00143 0.00143 2.02794 A1 1.73743 0.00239 0.00000 0.05739 0.05650 1.79393 A2 2.10694 -0.00081 0.00000 -0.00998 -0.01255 2.09439 A3 2.08370 -0.00016 0.00000 -0.00785 -0.00838 2.07532 A4 1.70892 0.00233 0.00000 0.03814 0.03835 1.74727 A5 1.61019 -0.00207 0.00000 -0.01609 -0.01559 1.59461 A6 2.02346 -0.00012 0.00000 -0.01445 -0.01503 2.00844 A7 2.11911 0.00186 0.00000 -0.00909 -0.00962 2.10949 A8 2.05514 -0.00123 0.00000 -0.00142 -0.00144 2.05370 A9 2.05620 -0.00110 0.00000 0.00037 0.00033 2.05652 A10 1.73030 0.00203 0.00000 0.06167 0.06074 1.79104 A11 2.11004 -0.00066 0.00000 -0.00817 -0.00979 2.10026 A12 2.08937 -0.00030 0.00000 -0.00915 -0.00883 2.08054 A13 1.71975 0.00180 0.00000 0.02124 0.02144 1.74119 A14 1.60396 -0.00244 0.00000 -0.03495 -0.03438 1.56958 A15 2.01558 0.00037 0.00000 -0.00276 -0.00290 2.01268 A16 1.73030 0.00203 0.00000 0.06167 0.06074 1.79104 A17 1.60396 -0.00244 0.00000 -0.03495 -0.03438 1.56958 A18 1.71975 0.00180 0.00000 0.02124 0.02144 1.74119 A19 2.08937 -0.00030 0.00000 -0.00915 -0.00883 2.08054 A20 2.11004 -0.00066 0.00000 -0.00817 -0.00979 2.10026 A21 2.01558 0.00037 0.00000 -0.00276 -0.00290 2.01268 A22 2.11911 0.00186 0.00000 -0.00909 -0.00962 2.10949 A23 2.05620 -0.00110 0.00000 0.00037 0.00033 2.05652 A24 2.05514 -0.00123 0.00000 -0.00142 -0.00144 2.05370 A25 1.73743 0.00239 0.00000 0.05739 0.05650 1.79393 A26 1.61019 -0.00207 0.00000 -0.01609 -0.01559 1.59461 A27 1.70892 0.00233 0.00000 0.03814 0.03835 1.74727 A28 2.08370 -0.00016 0.00000 -0.00785 -0.00838 2.07532 A29 2.10694 -0.00081 0.00000 -0.00998 -0.01255 2.09439 A30 2.02346 -0.00012 0.00000 -0.01445 -0.01503 2.00844 D1 1.27504 -0.00480 0.00000 -0.11193 -0.11205 1.16299 D2 -1.51583 -0.00305 0.00000 -0.07953 -0.07951 -1.59534 D3 3.11129 -0.00068 0.00000 -0.03115 -0.03178 3.07951 D4 0.32041 0.00108 0.00000 0.00125 0.00076 0.32117 D5 -0.43678 -0.00375 0.00000 -0.12509 -0.12482 -0.56159 D6 3.05553 -0.00200 0.00000 -0.09269 -0.09227 2.96326 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09973 0.00027 0.00000 0.00328 0.00393 -2.09581 D9 2.14881 0.00049 0.00000 0.01645 0.01789 2.16670 D10 -2.14881 -0.00049 0.00000 -0.01645 -0.01789 -2.16670 D11 2.03465 -0.00022 0.00000 -0.01317 -0.01397 2.02068 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09973 -0.00027 0.00000 -0.00328 -0.00393 2.09581 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03465 0.00022 0.00000 0.01317 0.01397 -2.02068 D16 -1.27123 0.00498 0.00000 0.10954 0.10973 -1.16149 D17 -3.11691 0.00167 0.00000 0.04538 0.04583 -3.07108 D18 0.43041 0.00325 0.00000 0.10308 0.10294 0.53335 D19 1.51945 0.00320 0.00000 0.07678 0.07680 1.59625 D20 -0.32624 -0.00011 0.00000 0.01262 0.01290 -0.31334 D21 -3.06210 0.00147 0.00000 0.07032 0.07000 -2.99210 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10322 -0.00054 0.00000 -0.00834 -0.00910 2.09412 D24 -2.15323 -0.00041 0.00000 -0.01522 -0.01642 -2.16965 D25 2.15323 0.00041 0.00000 0.01522 0.01642 2.16965 D26 -2.02673 -0.00013 0.00000 0.00687 0.00732 -2.01941 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10322 0.00054 0.00000 0.00834 0.00910 -2.09412 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02673 0.00013 0.00000 -0.00687 -0.00732 2.01941 D31 1.27123 -0.00498 0.00000 -0.10954 -0.10973 1.16149 D32 -1.51945 -0.00320 0.00000 -0.07678 -0.07680 -1.59625 D33 -0.43041 -0.00325 0.00000 -0.10308 -0.10294 -0.53335 D34 3.06210 -0.00147 0.00000 -0.07032 -0.07000 2.99210 D35 3.11691 -0.00167 0.00000 -0.04538 -0.04583 3.07108 D36 0.32624 0.00011 0.00000 -0.01262 -0.01290 0.31334 D37 -1.27504 0.00480 0.00000 0.11193 0.11205 -1.16299 D38 0.43678 0.00375 0.00000 0.12509 0.12482 0.56159 D39 -3.11129 0.00068 0.00000 0.03115 0.03178 -3.07951 D40 1.51583 0.00305 0.00000 0.07953 0.07951 1.59534 D41 -3.05553 0.00200 0.00000 0.09269 0.09227 -2.96326 D42 -0.32041 -0.00108 0.00000 -0.00125 -0.00076 -0.32117 Item Value Threshold Converged? Maximum Force 0.004984 0.000450 NO RMS Force 0.001817 0.000300 NO Maximum Displacement 0.234992 0.001800 NO RMS Displacement 0.054725 0.001200 NO Predicted change in Energy=-3.853363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845075 2.252631 1.907093 2 6 0 -1.573307 2.008779 0.758954 3 6 0 -1.893828 0.721501 0.384981 4 6 0 0.019611 -0.120937 -0.079578 5 6 0 0.878181 0.929451 0.163763 6 6 0 1.060244 1.413768 1.444506 7 1 0 -0.554231 3.255375 2.155181 8 1 0 -1.573364 2.769000 -0.004289 9 1 0 1.116723 1.584623 -0.657408 10 1 0 0.989926 0.732858 2.271799 11 1 0 1.687731 2.268296 1.610861 12 1 0 -0.961071 1.591832 2.745477 13 1 0 -2.403400 0.537208 -0.540970 14 1 0 -2.036451 -0.024134 1.143671 15 1 0 -0.125344 -0.865545 0.679678 16 1 0 -0.164888 -0.448351 -1.084452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381307 0.000000 3 C 2.400222 1.378286 0.000000 4 C 3.213777 2.788586 2.141673 0.000000 5 C 2.785608 2.743901 2.788586 1.378286 0.000000 6 C 2.132585 2.785608 3.213777 2.400222 1.381307 7 H 1.073142 2.131190 3.368775 4.089367 3.380454 8 H 2.109603 1.077254 2.108668 3.300753 3.069569 9 H 3.297204 3.069569 3.300753 2.108668 1.077254 10 H 2.410383 3.238339 3.446193 2.683179 2.120130 11 H 2.550119 3.380454 4.089367 3.368775 2.131190 12 H 1.073777 2.120130 2.683179 3.446193 3.238339 13 H 3.371063 2.131754 1.072853 2.552845 3.379242 14 H 2.680643 2.120199 1.073276 2.394389 3.219413 15 H 3.427474 3.219413 2.394389 1.073276 2.120199 16 H 4.087457 3.379242 2.552845 1.072853 2.131754 6 7 8 9 10 6 C 0.000000 7 H 2.550119 0.000000 8 H 3.297204 2.436905 0.000000 9 H 2.109603 3.673440 3.010961 0.000000 10 H 1.073777 2.959918 3.987093 3.053169 0.000000 11 H 1.073142 2.509383 3.673440 2.436905 1.811448 12 H 2.410383 1.811448 3.053169 3.987093 2.183711 13 H 4.087457 4.251716 2.440877 3.674494 4.411872 14 H 3.427474 3.738356 3.055136 3.971711 3.317328 15 H 2.680643 4.398072 3.971711 3.055136 2.516658 16 H 3.371063 4.936031 3.674494 2.440877 3.740759 11 12 13 14 15 11 H 0.000000 12 H 2.959918 0.000000 13 H 4.936031 3.740759 0.000000 14 H 4.398072 2.516658 1.813221 0.000000 15 H 3.738356 3.317328 2.940619 2.139064 0.000000 16 H 4.251716 4.411872 2.505521 2.940619 1.813221 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183127 1.200411 1.066292 2 6 0 -0.426406 -0.000860 1.371951 3 6 0 0.183127 -1.199807 1.070836 4 6 0 0.183127 -1.199807 -1.070836 5 6 0 -0.426406 -0.000860 -1.371951 6 6 0 0.183127 1.200411 -1.066292 7 1 0 -0.328314 2.124839 1.254692 8 1 0 -1.495351 0.000308 1.505480 9 1 0 -1.495351 0.000308 -1.505480 10 1 0 1.254950 1.259910 -1.091855 11 1 0 -0.328314 2.124839 -1.254692 12 1 0 1.254950 1.259910 1.091855 13 1 0 -0.325264 -2.126875 1.252761 14 1 0 1.254896 -1.256649 1.069532 15 1 0 1.254896 -1.256649 -1.069532 16 1 0 -0.325264 -2.126875 -1.252761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5534885 3.8041583 2.4142765 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6704226578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602069061 A.U. after 13 cycles Convg = 0.5769D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004544268 0.000567190 -0.000847150 2 6 -0.003433472 -0.001786314 0.001469550 3 6 0.000725684 0.001573468 -0.002031713 4 6 -0.000114364 0.001943320 -0.001827760 5 6 0.001361902 -0.003897595 0.000305294 6 6 -0.002640073 0.003730272 0.000897117 7 1 -0.000819871 0.000523825 0.000476621 8 1 -0.001839526 -0.000262061 0.001161307 9 1 0.001363089 -0.001672091 0.000383752 10 1 0.001975625 -0.000615285 -0.000176403 11 1 0.001041922 -0.000295875 0.000024602 12 1 -0.001679182 0.000993834 0.000710938 13 1 -0.001209050 0.000304644 0.000130727 14 1 -0.003133897 0.001099114 0.000591611 15 1 0.002871024 -0.001544699 -0.000866307 16 1 0.000985921 -0.000661746 -0.000402184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004544268 RMS 0.001698014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005901427 RMS 0.001170161 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22268 0.00603 0.01452 0.01630 0.02075 Eigenvalues --- 0.02514 0.04119 0.05035 0.05247 0.06235 Eigenvalues --- 0.06268 0.06391 0.06539 0.06602 0.07011 Eigenvalues --- 0.07923 0.08193 0.08284 0.08322 0.08691 Eigenvalues --- 0.09744 0.09944 0.14886 0.14892 0.15760 Eigenvalues --- 0.16316 0.19102 0.31360 0.36030 0.36031 Eigenvalues --- 0.36031 0.36034 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36368 0.38510 0.39287 0.40996 Eigenvalues --- 0.41496 0.487681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.57695 -0.57370 0.17821 0.17821 -0.17480 R5 D35 D17 D20 D36 1 -0.17480 -0.13958 0.13958 0.13181 -0.13181 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06507 0.17821 0.00321 -0.22268 2 R2 -0.57690 -0.57370 0.00000 0.00603 3 R3 0.00422 -0.00137 0.00000 0.01452 4 R4 0.00349 -0.00144 0.00294 0.01630 5 R5 -0.06472 -0.17480 0.00000 0.02075 6 R6 0.00000 0.01986 0.00100 0.02514 7 R7 0.57969 0.57695 0.00000 0.04119 8 R8 -0.00414 -0.00239 0.00033 0.05035 9 R9 -0.00343 0.00086 0.00000 0.05247 10 R10 -0.06472 -0.17480 -0.00093 0.06235 11 R11 -0.00343 0.00086 0.00000 0.06268 12 R12 -0.00414 -0.00239 0.00000 0.06391 13 R13 0.06507 0.17821 -0.00069 0.06539 14 R14 0.00000 0.01986 0.00000 0.06602 15 R15 0.00349 -0.00144 0.00402 0.07011 16 R16 0.00422 -0.00137 0.00000 0.07923 17 A1 0.10705 0.10792 0.00060 0.08193 18 A2 -0.04333 -0.03193 0.00000 0.08284 19 A3 -0.01916 -0.02688 -0.00239 0.08322 20 A4 0.04504 0.00475 0.00000 0.08691 21 A5 0.01076 0.02698 0.00086 0.09744 22 A6 -0.01715 -0.00962 0.00204 0.09944 23 A7 0.00019 -0.03977 -0.00011 0.14886 24 A8 -0.01025 0.01984 0.00000 0.14892 25 A9 0.01042 0.01561 0.00000 0.15760 26 A10 -0.10908 -0.08773 -0.00090 0.16316 27 A11 0.04183 0.03102 0.00000 0.19102 28 A12 0.01621 0.02208 0.00574 0.31360 29 A13 -0.04388 -0.03281 0.00031 0.36030 30 A14 -0.00841 -0.00489 0.00000 0.36031 31 A15 0.01526 0.00393 0.00000 0.36031 32 A16 -0.10908 -0.08773 0.00011 0.36034 33 A17 -0.00841 -0.00489 0.00031 0.36056 34 A18 -0.04388 -0.03281 0.00000 0.36058 35 A19 0.01621 0.02208 0.00000 0.36058 36 A20 0.04183 0.03102 0.00063 0.36064 37 A21 0.01526 0.00393 0.00000 0.36368 38 A22 0.00019 -0.03977 -0.00428 0.38510 39 A23 0.01042 0.01561 0.00000 0.39287 40 A24 -0.01025 0.01984 0.00335 0.40996 41 A25 0.10705 0.10792 0.00000 0.41496 42 A26 0.01076 0.02698 -0.00283 0.48768 43 A27 0.04504 0.00475 0.000001000.00000 44 A28 -0.01916 -0.02688 0.000001000.00000 45 A29 -0.04333 -0.03193 0.000001000.00000 46 A30 -0.01715 -0.00962 0.000001000.00000 47 D1 0.05823 0.05066 0.000001000.00000 48 D2 0.05499 0.05929 0.000001000.00000 49 D3 0.16901 0.11725 0.000001000.00000 50 D4 0.16577 0.12588 0.000001000.00000 51 D5 -0.01207 -0.03694 0.000001000.00000 52 D6 -0.01530 -0.02831 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00010 0.00329 0.000001000.00000 55 D9 0.01010 0.00694 0.000001000.00000 56 D10 -0.01010 -0.00694 0.000001000.00000 57 D11 -0.01021 -0.00365 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00010 -0.00329 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01021 0.00365 0.000001000.00000 62 D16 0.05430 0.05128 0.000001000.00000 63 D17 0.16647 0.13958 0.000001000.00000 64 D18 -0.01536 0.00015 0.000001000.00000 65 D19 0.05315 0.04350 0.000001000.00000 66 D20 0.16532 0.13181 0.000001000.00000 67 D21 -0.01651 -0.00763 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00063 0.01033 0.000001000.00000 70 D24 0.01099 0.01072 0.000001000.00000 71 D25 -0.01099 -0.01072 0.000001000.00000 72 D26 -0.01035 -0.00039 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00063 -0.01033 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01035 0.00039 0.000001000.00000 77 D31 -0.05430 -0.05128 0.000001000.00000 78 D32 -0.05315 -0.04350 0.000001000.00000 79 D33 0.01536 -0.00015 0.000001000.00000 80 D34 0.01651 0.00763 0.000001000.00000 81 D35 -0.16647 -0.13958 0.000001000.00000 82 D36 -0.16532 -0.13181 0.000001000.00000 83 D37 -0.05823 -0.05066 0.000001000.00000 84 D38 0.01207 0.03694 0.000001000.00000 85 D39 -0.16901 -0.11725 0.000001000.00000 86 D40 -0.05499 -0.05929 0.000001000.00000 87 D41 0.01530 0.02831 0.000001000.00000 88 D42 -0.16577 -0.12588 0.000001000.00000 RFO step: Lambda0=4.623050023D-05 Lambda=-1.10693218D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01502146 RMS(Int)= 0.00028429 Iteration 2 RMS(Cart)= 0.00024488 RMS(Int)= 0.00019850 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00019850 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 0.00212 0.00000 0.00351 0.00351 2.61380 R2 4.03000 0.00176 0.00000 -0.01715 -0.01713 4.01287 R3 2.02794 0.00038 0.00000 0.00153 0.00153 2.02947 R4 2.02915 0.00012 0.00000 0.00064 0.00064 2.02979 R5 2.60458 -0.00029 0.00000 0.00806 0.00805 2.61264 R6 2.03571 -0.00101 0.00000 -0.00052 -0.00052 2.03519 R7 4.04717 0.00590 0.00000 -0.03329 -0.03331 4.01387 R8 2.02740 0.00041 0.00000 0.00150 0.00150 2.02889 R9 2.02820 0.00007 0.00000 0.00015 0.00015 2.02835 R10 2.60458 -0.00029 0.00000 0.00806 0.00805 2.61264 R11 2.02820 0.00007 0.00000 0.00015 0.00015 2.02835 R12 2.02740 0.00041 0.00000 0.00150 0.00150 2.02889 R13 2.61029 0.00212 0.00000 0.00351 0.00351 2.61380 R14 2.03571 -0.00101 0.00000 -0.00052 -0.00052 2.03519 R15 2.02915 0.00012 0.00000 0.00064 0.00064 2.02979 R16 2.02794 0.00038 0.00000 0.00153 0.00153 2.02947 A1 1.79393 0.00024 0.00000 0.00884 0.00877 1.80270 A2 2.09439 -0.00030 0.00000 -0.00472 -0.00491 2.08948 A3 2.07532 -0.00033 0.00000 -0.00437 -0.00462 2.07070 A4 1.74727 0.00093 0.00000 0.01109 0.01115 1.75842 A5 1.59461 0.00063 0.00000 0.01718 0.01721 1.61181 A6 2.00844 -0.00023 0.00000 -0.00877 -0.00905 1.99938 A7 2.10949 0.00239 0.00000 0.00352 0.00346 2.11294 A8 2.05370 -0.00110 0.00000 -0.00085 -0.00082 2.05288 A9 2.05652 -0.00131 0.00000 -0.00166 -0.00163 2.05489 A10 1.79104 -0.00036 0.00000 0.01165 0.01156 1.80261 A11 2.10026 -0.00027 0.00000 -0.00690 -0.00740 2.09285 A12 2.08054 -0.00059 0.00000 -0.00981 -0.01043 2.07012 A13 1.74119 0.00147 0.00000 0.01922 0.01933 1.76053 A14 1.56958 0.00140 0.00000 0.02906 0.02916 1.59874 A15 2.01268 -0.00024 0.00000 -0.00994 -0.01076 2.00192 A16 1.79104 -0.00036 0.00000 0.01165 0.01156 1.80261 A17 1.56958 0.00140 0.00000 0.02906 0.02916 1.59874 A18 1.74119 0.00147 0.00000 0.01922 0.01933 1.76053 A19 2.08054 -0.00059 0.00000 -0.00981 -0.01043 2.07012 A20 2.10026 -0.00027 0.00000 -0.00690 -0.00740 2.09285 A21 2.01268 -0.00024 0.00000 -0.00994 -0.01076 2.00192 A22 2.10949 0.00239 0.00000 0.00352 0.00346 2.11294 A23 2.05652 -0.00131 0.00000 -0.00166 -0.00163 2.05489 A24 2.05370 -0.00110 0.00000 -0.00085 -0.00082 2.05288 A25 1.79393 0.00024 0.00000 0.00884 0.00877 1.80270 A26 1.59461 0.00063 0.00000 0.01718 0.01721 1.61181 A27 1.74727 0.00093 0.00000 0.01109 0.01115 1.75842 A28 2.07532 -0.00033 0.00000 -0.00437 -0.00462 2.07070 A29 2.09439 -0.00030 0.00000 -0.00472 -0.00491 2.08948 A30 2.00844 -0.00023 0.00000 -0.00877 -0.00905 1.99938 D1 1.16299 -0.00093 0.00000 -0.02319 -0.02324 1.13975 D2 -1.59534 -0.00058 0.00000 -0.02574 -0.02575 -1.62110 D3 3.07951 0.00026 0.00000 -0.00543 -0.00553 3.07398 D4 0.32117 0.00061 0.00000 -0.00797 -0.00804 0.31313 D5 -0.56159 -0.00171 0.00000 -0.04743 -0.04738 -0.60897 D6 2.96326 -0.00136 0.00000 -0.04997 -0.04989 2.91337 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09581 0.00013 0.00000 -0.00161 -0.00163 -2.09744 D9 2.16670 0.00013 0.00000 0.00250 0.00247 2.16918 D10 -2.16670 -0.00013 0.00000 -0.00250 -0.00247 -2.16918 D11 2.02068 0.00000 0.00000 -0.00411 -0.00410 2.01657 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09581 -0.00013 0.00000 0.00161 0.00163 2.09744 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02068 0.00000 0.00000 0.00411 0.00410 -2.01657 D16 -1.16149 0.00124 0.00000 0.02171 0.02179 -1.13971 D17 -3.07108 -0.00022 0.00000 -0.00721 -0.00700 -3.07808 D18 0.53335 0.00251 0.00000 0.06008 0.05990 0.59325 D19 1.59625 0.00093 0.00000 0.02443 0.02447 1.62072 D20 -0.31334 -0.00052 0.00000 -0.00449 -0.00431 -0.31765 D21 -2.99210 0.00220 0.00000 0.06280 0.06258 -2.92951 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09412 -0.00029 0.00000 -0.00115 -0.00114 2.09298 D24 -2.16965 -0.00015 0.00000 -0.00417 -0.00408 -2.17373 D25 2.16965 0.00015 0.00000 0.00417 0.00408 2.17373 D26 -2.01941 -0.00014 0.00000 0.00302 0.00294 -2.01647 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09412 0.00029 0.00000 0.00115 0.00114 -2.09298 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01941 0.00014 0.00000 -0.00302 -0.00294 2.01647 D31 1.16149 -0.00124 0.00000 -0.02171 -0.02179 1.13971 D32 -1.59625 -0.00093 0.00000 -0.02443 -0.02447 -1.62072 D33 -0.53335 -0.00251 0.00000 -0.06008 -0.05990 -0.59325 D34 2.99210 -0.00220 0.00000 -0.06280 -0.06258 2.92951 D35 3.07108 0.00022 0.00000 0.00721 0.00700 3.07808 D36 0.31334 0.00052 0.00000 0.00449 0.00431 0.31765 D37 -1.16299 0.00093 0.00000 0.02319 0.02324 -1.13975 D38 0.56159 0.00171 0.00000 0.04743 0.04738 0.60897 D39 -3.07951 -0.00026 0.00000 0.00543 0.00553 -3.07398 D40 1.59534 0.00058 0.00000 0.02574 0.02575 1.62110 D41 -2.96326 0.00136 0.00000 0.04997 0.04989 -2.91337 D42 -0.32117 -0.00061 0.00000 0.00797 0.00804 -0.31313 Item Value Threshold Converged? Maximum Force 0.005901 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.061946 0.001800 NO RMS Displacement 0.015057 0.001200 NO Predicted change in Energy=-5.445570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839451 2.253931 1.907001 2 6 0 -1.580715 2.007952 0.765437 3 6 0 -1.887660 0.716583 0.378671 4 6 0 0.010030 -0.118922 -0.082064 5 6 0 0.884530 0.922567 0.166906 6 6 0 1.057768 1.418633 1.446380 7 1 0 -0.560292 3.261179 2.153764 8 1 0 -1.606145 2.776463 0.011367 9 1 0 1.147589 1.564064 -0.657205 10 1 0 1.007634 0.736218 2.274344 11 1 0 1.694877 2.268285 1.606237 12 1 0 -0.968285 1.606164 2.754072 13 1 0 -2.413652 0.543929 -0.541240 14 1 0 -2.060944 -0.020364 1.139579 15 1 0 -0.109671 -0.879459 0.665835 16 1 0 -0.154155 -0.450870 -1.089817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383165 0.000000 3 C 2.407898 1.382547 0.000000 4 C 3.210674 2.787887 2.124046 0.000000 5 C 2.787933 2.759299 2.787887 1.382547 0.000000 6 C 2.123520 2.787933 3.210674 2.407898 1.383165 7 H 1.073951 2.130562 3.374586 4.092588 3.391787 8 H 2.110518 1.076976 2.111225 3.317228 3.108791 9 H 3.316534 3.108791 3.317228 2.111225 1.076976 10 H 2.418701 3.254789 3.460735 2.697987 2.119239 11 H 2.552153 3.391787 4.092588 3.374586 2.130562 12 H 1.074117 2.119239 2.697987 3.460735 3.254789 13 H 3.375810 2.131795 1.073644 2.554299 3.394531 14 H 2.693213 2.117703 1.073358 2.406462 3.242072 15 H 3.448363 3.242072 2.406462 1.073358 2.117703 16 H 4.094691 3.394531 2.554299 1.073644 2.131795 6 7 8 9 10 6 C 0.000000 7 H 2.552153 0.000000 8 H 3.316534 2.432822 0.000000 9 H 2.110518 3.701162 3.082198 0.000000 10 H 1.074117 2.974619 4.014412 3.049409 0.000000 11 H 1.073951 2.524165 3.701162 2.432822 1.807180 12 H 2.418701 1.807180 3.049409 4.014412 2.211606 13 H 4.094691 4.252227 2.437550 3.706287 4.435051 14 H 3.448363 3.748206 3.049909 4.004189 3.358017 15 H 2.693213 4.422881 4.004189 3.049909 2.538914 16 H 3.375810 4.946218 3.706287 2.437550 3.751867 11 12 13 14 15 11 H 0.000000 12 H 2.974619 0.000000 13 H 4.946218 3.751867 0.000000 14 H 4.422881 2.538914 1.807756 0.000000 15 H 3.748206 3.358017 2.965028 2.184020 0.000000 16 H 4.252227 4.435051 2.529009 2.965028 1.807756 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699856 0.996072 1.061760 2 6 0 -0.376569 0.187740 1.379649 3 6 0 -0.376569 -1.157827 1.062023 4 6 0 -0.376569 -1.157827 -1.062023 5 6 0 -0.376569 0.187740 -1.379649 6 6 0 0.699856 0.996072 -1.061760 7 1 0 0.651629 2.050072 1.262083 8 1 0 -1.328609 0.664637 1.541099 9 1 0 -1.328609 0.664637 -1.541099 10 1 0 1.688330 0.578091 -1.105803 11 1 0 0.651629 2.050072 -1.262083 12 1 0 1.688330 0.578091 1.105803 13 1 0 -1.245033 -1.755727 1.264505 14 1 0 0.553380 -1.692984 1.092010 15 1 0 0.553380 -1.692984 -1.092010 16 1 0 -1.245033 -1.755727 -1.264505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5401149 3.8022387 2.4043697 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3658826909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602655432 A.U. after 14 cycles Convg = 0.1985D-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 -0.000376951 0.001017562 -0.000965136 2 6 -0.001563391 -0.001204691 0.001376517 3 6 -0.000630451 0.002539364 -0.000277144 4 6 0.002053454 0.001357709 -0.000928762 5 6 0.000619257 -0.002165655 0.000846597 6 6 0.000565962 0.000602421 -0.001194063 7 1 -0.000322977 0.000184669 -0.000121532 8 1 -0.000291855 -0.000488321 0.000428099 9 1 -0.000003224 -0.000615398 0.000358023 10 1 -0.000447984 -0.000013909 0.000346944 11 1 0.000275330 -0.000078750 -0.000266793 12 1 0.000391894 -0.000383685 0.000143033 13 1 -0.000182490 0.000337246 -0.000182233 14 1 -0.000561579 -0.000444540 0.000457329 15 1 0.000199752 -0.000779735 0.000272488 16 1 0.000275252 0.000135714 -0.000293367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002539364 RMS 0.000834308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002666485 RMS 0.000564120 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22200 0.00603 0.01428 0.01617 0.02070 Eigenvalues --- 0.02475 0.04176 0.04928 0.05333 0.06103 Eigenvalues --- 0.06257 0.06479 0.06610 0.06663 0.07128 Eigenvalues --- 0.07899 0.08178 0.08260 0.08297 0.08659 Eigenvalues --- 0.09892 0.10055 0.14908 0.14917 0.15910 Eigenvalues --- 0.16353 0.19192 0.31081 0.36029 0.36031 Eigenvalues --- 0.36031 0.36034 0.36056 0.36058 0.36058 Eigenvalues --- 0.36065 0.36368 0.38419 0.39280 0.40957 Eigenvalues --- 0.41528 0.486531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.57965 -0.57288 -0.17861 -0.17861 0.17368 R5 D35 D17 D20 D36 1 0.17368 0.13771 -0.13771 -0.13070 0.13070 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06471 -0.17861 -0.00100 -0.22200 2 R2 -0.57906 0.57965 0.00000 0.00603 3 R3 0.00418 0.00129 0.00000 0.01428 4 R4 0.00346 0.00153 -0.00064 0.01617 5 R5 -0.06472 0.17368 0.00000 0.02070 6 R6 0.00000 -0.02013 0.00041 0.02475 7 R7 0.57894 -0.57288 0.00000 0.04176 8 R8 -0.00418 0.00237 0.00059 0.04928 9 R9 -0.00346 -0.00055 0.00000 0.05333 10 R10 -0.06472 0.17368 -0.00041 0.06103 11 R11 -0.00346 -0.00055 0.00000 0.06257 12 R12 -0.00418 0.00237 0.00000 0.06479 13 R13 0.06471 -0.17861 -0.00038 0.06610 14 R14 0.00000 -0.02013 0.00000 0.06663 15 R15 0.00346 0.00153 0.00009 0.07128 16 R16 0.00418 0.00129 0.00000 0.07899 17 A1 0.10803 -0.10893 -0.00019 0.08178 18 A2 -0.04577 0.03436 0.00000 0.08260 19 A3 -0.02168 0.02971 0.00019 0.08297 20 A4 0.04571 -0.00640 0.00000 0.08659 21 A5 0.00966 -0.02891 0.00006 0.09892 22 A6 -0.01903 0.01235 -0.00007 0.10055 23 A7 -0.00005 0.03972 -0.00003 0.14908 24 A8 -0.01006 -0.02014 0.00000 0.14917 25 A9 0.01009 -0.01554 0.00000 0.15910 26 A10 -0.10793 0.08582 -0.00129 0.16353 27 A11 0.04570 -0.03321 0.00000 0.19192 28 A12 0.02047 -0.02406 0.00232 0.31081 29 A13 -0.04531 0.03234 0.00112 0.36029 30 A14 -0.00989 0.00224 0.00000 0.36031 31 A15 0.01836 -0.00529 0.00000 0.36031 32 A16 -0.10793 0.08582 -0.00018 0.36034 33 A17 -0.00989 0.00224 -0.00003 0.36056 34 A18 -0.04531 0.03234 0.00000 0.36058 35 A19 0.02047 -0.02406 0.00000 0.36058 36 A20 0.04570 -0.03321 -0.00018 0.36065 37 A21 0.01836 -0.00529 0.00000 0.36368 38 A22 -0.00005 0.03972 -0.00132 0.38419 39 A23 0.01009 -0.01554 0.00000 0.39280 40 A24 -0.01006 -0.02014 0.00085 0.40957 41 A25 0.10803 -0.10893 0.00000 0.41528 42 A26 0.00966 -0.02891 -0.00385 0.48653 43 A27 0.04571 -0.00640 0.000001000.00000 44 A28 -0.02168 0.02971 0.000001000.00000 45 A29 -0.04577 0.03436 0.000001000.00000 46 A30 -0.01903 0.01235 0.000001000.00000 47 D1 0.05535 -0.04755 0.000001000.00000 48 D2 0.05329 -0.05550 0.000001000.00000 49 D3 0.16638 -0.11568 0.000001000.00000 50 D4 0.16432 -0.12363 0.000001000.00000 51 D5 -0.01334 0.04184 0.000001000.00000 52 D6 -0.01540 0.03389 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00020 -0.00230 0.000001000.00000 55 D9 0.01089 -0.00745 0.000001000.00000 56 D10 -0.01089 0.00745 0.000001000.00000 57 D11 -0.01109 0.00516 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00020 0.00230 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01109 -0.00516 0.000001000.00000 62 D16 0.05552 -0.05243 0.000001000.00000 63 D17 0.16670 -0.13771 0.000001000.00000 64 D18 -0.01330 -0.00693 0.000001000.00000 65 D19 0.05334 -0.04541 0.000001000.00000 66 D20 0.16452 -0.13070 0.000001000.00000 67 D21 -0.01548 0.00009 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00032 -0.00998 0.000001000.00000 70 D24 0.01136 -0.01093 0.000001000.00000 71 D25 -0.01136 0.01093 0.000001000.00000 72 D26 -0.01104 0.00095 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00032 0.00998 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01104 -0.00095 0.000001000.00000 77 D31 -0.05552 0.05243 0.000001000.00000 78 D32 -0.05334 0.04541 0.000001000.00000 79 D33 0.01330 0.00693 0.000001000.00000 80 D34 0.01548 -0.00009 0.000001000.00000 81 D35 -0.16670 0.13771 0.000001000.00000 82 D36 -0.16452 0.13070 0.000001000.00000 83 D37 -0.05535 0.04755 0.000001000.00000 84 D38 0.01334 -0.04184 0.000001000.00000 85 D39 -0.16638 0.11568 0.000001000.00000 86 D40 -0.05329 0.05550 0.000001000.00000 87 D41 0.01540 -0.03389 0.000001000.00000 88 D42 -0.16432 0.12363 0.000001000.00000 RFO step: Lambda0=4.491676163D-06 Lambda=-1.12569545D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00541637 RMS(Int)= 0.00002639 Iteration 2 RMS(Cart)= 0.00003107 RMS(Int)= 0.00001277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001277 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61380 -0.00050 0.00000 -0.00131 -0.00131 2.61249 R2 4.01287 0.00129 0.00000 -0.00134 -0.00134 4.01153 R3 2.02947 0.00006 0.00000 0.00037 0.00037 2.02984 R4 2.02979 0.00030 0.00000 0.00110 0.00110 2.03089 R5 2.61264 -0.00135 0.00000 -0.00019 -0.00019 2.61245 R6 2.03519 -0.00064 0.00000 -0.00085 -0.00085 2.03434 R7 4.01387 0.00267 0.00000 -0.00794 -0.00795 4.00592 R8 2.02889 0.00019 0.00000 0.00071 0.00071 2.02960 R9 2.02835 0.00072 0.00000 0.00233 0.00233 2.03068 R10 2.61264 -0.00135 0.00000 -0.00019 -0.00019 2.61245 R11 2.02835 0.00072 0.00000 0.00233 0.00233 2.03068 R12 2.02889 0.00019 0.00000 0.00071 0.00071 2.02960 R13 2.61380 -0.00050 0.00000 -0.00131 -0.00131 2.61249 R14 2.03519 -0.00064 0.00000 -0.00085 -0.00085 2.03434 R15 2.02979 0.00030 0.00000 0.00110 0.00110 2.03089 R16 2.02947 0.00006 0.00000 0.00037 0.00037 2.02984 A1 1.80270 0.00027 0.00000 0.00461 0.00458 1.80728 A2 2.08948 -0.00030 0.00000 -0.00227 -0.00228 2.08719 A3 2.07070 0.00017 0.00000 0.00097 0.00098 2.07168 A4 1.75842 0.00050 0.00000 0.00327 0.00328 1.76171 A5 1.61181 -0.00077 0.00000 -0.00568 -0.00567 1.60615 A6 1.99938 0.00012 0.00000 0.00002 0.00002 1.99941 A7 2.11294 0.00104 0.00000 0.00129 0.00127 2.11421 A8 2.05288 -0.00049 0.00000 -0.00115 -0.00115 2.05172 A9 2.05489 -0.00065 0.00000 -0.00260 -0.00260 2.05229 A10 1.80261 0.00008 0.00000 0.00581 0.00578 1.80839 A11 2.09285 -0.00035 0.00000 -0.00522 -0.00525 2.08760 A12 2.07012 0.00011 0.00000 0.00041 0.00037 2.07049 A13 1.76053 0.00059 0.00000 0.00399 0.00402 1.76455 A14 1.59874 -0.00027 0.00000 0.00355 0.00354 1.60228 A15 2.00192 0.00004 0.00000 -0.00188 -0.00191 2.00001 A16 1.80261 0.00008 0.00000 0.00581 0.00578 1.80839 A17 1.59874 -0.00027 0.00000 0.00355 0.00354 1.60228 A18 1.76053 0.00059 0.00000 0.00399 0.00402 1.76455 A19 2.07012 0.00011 0.00000 0.00041 0.00037 2.07049 A20 2.09285 -0.00035 0.00000 -0.00522 -0.00525 2.08760 A21 2.00192 0.00004 0.00000 -0.00188 -0.00191 2.00001 A22 2.11294 0.00104 0.00000 0.00129 0.00127 2.11421 A23 2.05489 -0.00065 0.00000 -0.00260 -0.00260 2.05229 A24 2.05288 -0.00049 0.00000 -0.00115 -0.00115 2.05172 A25 1.80270 0.00027 0.00000 0.00461 0.00458 1.80728 A26 1.61181 -0.00077 0.00000 -0.00568 -0.00567 1.60615 A27 1.75842 0.00050 0.00000 0.00327 0.00328 1.76171 A28 2.07070 0.00017 0.00000 0.00097 0.00098 2.07168 A29 2.08948 -0.00030 0.00000 -0.00227 -0.00228 2.08719 A30 1.99938 0.00012 0.00000 0.00002 0.00002 1.99941 D1 1.13975 -0.00086 0.00000 -0.01171 -0.01171 1.12804 D2 -1.62110 -0.00042 0.00000 -0.00395 -0.00394 -1.62504 D3 3.07398 -0.00019 0.00000 -0.00548 -0.00549 3.06849 D4 0.31313 0.00025 0.00000 0.00228 0.00228 0.31541 D5 -0.60897 -0.00016 0.00000 -0.00804 -0.00804 -0.61701 D6 2.91337 0.00028 0.00000 -0.00028 -0.00027 2.91309 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09744 0.00000 0.00000 -0.00018 -0.00017 -2.09760 D9 2.16918 -0.00002 0.00000 0.00066 0.00067 2.16985 D10 -2.16918 0.00002 0.00000 -0.00066 -0.00067 -2.16985 D11 2.01657 0.00002 0.00000 -0.00084 -0.00084 2.01573 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09744 0.00000 0.00000 0.00018 0.00017 2.09760 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01657 -0.00002 0.00000 0.00084 0.00084 -2.01573 D16 -1.13971 0.00096 0.00000 0.01109 0.01110 -1.12861 D17 -3.07808 0.00033 0.00000 0.00449 0.00451 -3.07357 D18 0.59325 0.00072 0.00000 0.01887 0.01886 0.61211 D19 1.62072 0.00055 0.00000 0.00363 0.00363 1.62435 D20 -0.31765 -0.00008 0.00000 -0.00298 -0.00296 -0.32061 D21 -2.92951 0.00031 0.00000 0.01140 0.01139 -2.91812 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09298 0.00005 0.00000 0.00242 0.00242 2.09541 D24 -2.17373 0.00010 0.00000 0.00178 0.00178 -2.17196 D25 2.17373 -0.00010 0.00000 -0.00178 -0.00178 2.17196 D26 -2.01647 -0.00005 0.00000 0.00064 0.00065 -2.01582 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09298 -0.00005 0.00000 -0.00242 -0.00242 -2.09541 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01647 0.00005 0.00000 -0.00064 -0.00065 2.01582 D31 1.13971 -0.00096 0.00000 -0.01109 -0.01110 1.12861 D32 -1.62072 -0.00055 0.00000 -0.00363 -0.00363 -1.62435 D33 -0.59325 -0.00072 0.00000 -0.01887 -0.01886 -0.61211 D34 2.92951 -0.00031 0.00000 -0.01140 -0.01139 2.91812 D35 3.07808 -0.00033 0.00000 -0.00449 -0.00451 3.07357 D36 0.31765 0.00008 0.00000 0.00298 0.00296 0.32061 D37 -1.13975 0.00086 0.00000 0.01171 0.01171 -1.12804 D38 0.60897 0.00016 0.00000 0.00804 0.00804 0.61701 D39 -3.07398 0.00019 0.00000 0.00548 0.00549 -3.06849 D40 1.62110 0.00042 0.00000 0.00395 0.00394 1.62504 D41 -2.91337 -0.00028 0.00000 0.00028 0.00027 -2.91309 D42 -0.31313 -0.00025 0.00000 -0.00228 -0.00228 -0.31541 Item Value Threshold Converged? Maximum Force 0.002666 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.020814 0.001800 NO RMS Displacement 0.005420 0.001200 NO Predicted change in Energy=-5.420557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838852 2.254772 1.906314 2 6 0 -1.586139 2.007598 0.769789 3 6 0 -1.885666 0.716073 0.378117 4 6 0 0.008267 -0.117777 -0.081706 5 6 0 0.889204 0.917768 0.168807 6 6 0 1.057736 1.419753 1.445847 7 1 0 -0.563371 3.263776 2.150871 8 1 0 -1.617159 2.776677 0.017154 9 1 0 1.156552 1.555484 -0.656268 10 1 0 1.003868 0.741913 2.278078 11 1 0 1.697418 2.268408 1.601980 12 1 0 -0.960588 1.606813 2.755023 13 1 0 -2.413839 0.549600 -0.542119 14 1 0 -2.064978 -0.023554 1.136765 15 1 0 -0.110598 -0.884018 0.662266 16 1 0 -0.150397 -0.446935 -1.091654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382470 0.000000 3 C 2.408071 1.382447 0.000000 4 C 3.209179 2.790053 2.119842 0.000000 5 C 2.791539 2.770602 2.790053 1.382447 0.000000 6 C 2.122812 2.791539 3.209179 2.408071 1.382470 7 H 1.074144 2.128714 3.373709 4.092197 3.397397 8 H 2.108809 1.076524 2.109142 3.321092 3.124164 9 H 3.322269 3.124164 3.321092 2.109142 1.076524 10 H 2.412999 3.253464 3.458313 2.701642 2.119693 11 H 2.554500 3.397397 4.092197 3.373709 2.128714 12 H 1.074699 2.119693 2.701642 3.458313 3.253464 13 H 3.373874 2.128837 1.074018 2.554207 3.398685 14 H 2.699327 2.118853 1.074592 2.406636 3.248111 15 H 3.453985 3.248111 2.406636 1.074592 2.118853 16 H 4.094021 3.398685 2.554207 1.074018 2.128837 6 7 8 9 10 6 C 0.000000 7 H 2.554500 0.000000 8 H 3.322269 2.429091 0.000000 9 H 2.108809 3.708966 3.104558 0.000000 10 H 1.074699 2.971904 4.015199 3.048868 0.000000 11 H 1.074144 2.530456 3.708966 2.429091 1.807846 12 H 2.412999 1.807846 3.048868 4.015199 2.198776 13 H 4.094021 4.247726 2.430506 3.711135 4.435225 14 H 3.453985 3.753635 3.048831 4.010809 3.362492 15 H 2.699327 4.430027 4.010809 3.048831 2.548830 16 H 3.373874 4.945088 3.711135 2.430506 3.755101 11 12 13 14 15 11 H 0.000000 12 H 2.971904 0.000000 13 H 4.945088 3.755101 0.000000 14 H 4.430027 2.548830 1.807999 0.000000 15 H 3.753635 3.362492 2.968286 2.187499 0.000000 16 H 4.247726 4.435225 2.533425 2.968286 1.807999 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373787 1.158499 1.061406 2 6 0 -0.373787 -0.185494 1.385301 3 6 0 0.695414 -0.999188 1.059921 4 6 0 0.695414 -0.999188 -1.059921 5 6 0 -0.373787 -0.185494 -1.385301 6 6 0 -0.373787 1.158499 -1.061406 7 1 0 -1.244773 1.753163 1.265228 8 1 0 -1.326793 -0.657513 1.552279 9 1 0 -1.326793 -0.657513 -1.552279 10 1 0 0.554620 1.698495 -1.099388 11 1 0 -1.244773 1.753163 -1.265228 12 1 0 0.554620 1.698495 1.099388 13 1 0 0.643410 -2.051826 1.266712 14 1 0 1.686493 -0.585223 1.093749 15 1 0 1.686493 -0.585223 -1.093749 16 1 0 0.643410 -2.051826 -1.266712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5439023 3.7962154 2.4003904 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3178416611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602723043 A.U. after 14 cycles Convg = 0.2564D-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 -0.001254396 0.001262373 0.000076786 2 6 0.000421171 -0.000704632 0.000953323 3 6 -0.001387262 0.000566409 -0.000229140 4 6 0.001136718 -0.000544835 -0.000841930 5 6 -0.000376966 -0.000353233 0.001147101 6 6 0.001665221 -0.000023059 -0.000632059 7 1 -0.000136357 0.000008806 0.000008266 8 1 -0.000298930 -0.000088507 0.000223863 9 1 0.000202853 -0.000309429 0.000102036 10 1 -0.000322331 0.000226569 -0.000091563 11 1 0.000090722 -0.000091171 -0.000046866 12 1 0.000316011 -0.000054476 -0.000246544 13 1 -0.000028040 0.000012038 -0.000053990 14 1 -0.000080148 0.000075761 -0.000138233 15 1 0.000047475 0.000019571 -0.000169219 16 1 0.000004259 -0.000002183 -0.000061832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001665221 RMS 0.000555964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001408651 RMS 0.000334011 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22290 0.00602 0.01419 0.01673 0.02075 Eigenvalues --- 0.03208 0.04183 0.04723 0.05336 0.06103 Eigenvalues --- 0.06255 0.06486 0.06572 0.06682 0.07119 Eigenvalues --- 0.07888 0.08182 0.08279 0.08321 0.08678 Eigenvalues --- 0.09943 0.10082 0.14874 0.14885 0.15983 Eigenvalues --- 0.16304 0.19246 0.29968 0.36027 0.36031 Eigenvalues --- 0.36031 0.36051 0.36058 0.36058 0.36064 Eigenvalues --- 0.36115 0.36368 0.38124 0.39301 0.40931 Eigenvalues --- 0.41550 0.479511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.58311 -0.56961 -0.17854 -0.17854 0.17483 R5 D17 D35 D20 D36 1 0.17483 -0.13470 0.13470 -0.12935 0.12935 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 -0.17854 0.00026 -0.22290 2 R2 -0.57979 0.58311 0.00000 0.00602 3 R3 0.00417 0.00127 0.00000 0.01419 4 R4 0.00345 0.00093 0.00049 0.01673 5 R5 -0.06469 0.17483 0.00000 0.02075 6 R6 0.00000 -0.02035 0.00018 0.03208 7 R7 0.57882 -0.56961 0.00000 0.04183 8 R8 -0.00419 0.00274 0.00044 0.04723 9 R9 -0.00347 -0.00072 0.00000 0.05336 10 R10 -0.06469 0.17483 -0.00003 0.06103 11 R11 -0.00347 -0.00072 0.00000 0.06255 12 R12 -0.00419 0.00274 0.00000 0.06486 13 R13 0.06459 -0.17854 -0.00015 0.06572 14 R14 0.00000 -0.02035 0.00000 0.06682 15 R15 0.00345 0.00093 -0.00005 0.07119 16 R16 0.00417 0.00127 0.00000 0.07888 17 A1 0.10844 -0.10787 -0.00007 0.08182 18 A2 -0.04635 0.03409 0.00000 0.08279 19 A3 -0.02158 0.03010 0.00016 0.08321 20 A4 0.04595 -0.00436 0.00000 0.08678 21 A5 0.00913 -0.03160 0.00020 0.09943 22 A6 -0.01901 0.01232 0.00006 0.10082 23 A7 -0.00009 0.04418 0.00003 0.14874 24 A8 -0.00987 -0.02240 0.00000 0.14885 25 A9 0.00983 -0.01801 0.00000 0.15983 26 A10 -0.10773 0.08642 0.00023 0.16304 27 A11 0.04662 -0.03517 0.00000 0.19246 28 A12 0.02141 -0.02439 0.00243 0.29968 29 A13 -0.04595 0.03478 -0.00010 0.36027 30 A14 -0.00990 0.00362 0.00000 0.36031 31 A15 0.01897 -0.00693 0.00000 0.36031 32 A16 -0.10773 0.08642 0.00002 0.36051 33 A17 -0.00990 0.00362 0.00000 0.36058 34 A18 -0.04595 0.03478 0.00000 0.36058 35 A19 0.02141 -0.02439 -0.00003 0.36064 36 A20 0.04662 -0.03517 -0.00034 0.36115 37 A21 0.01897 -0.00693 0.00000 0.36368 38 A22 -0.00009 0.04418 -0.00128 0.38124 39 A23 0.00983 -0.01801 0.00000 0.39301 40 A24 -0.00987 -0.02240 0.00010 0.40931 41 A25 0.10844 -0.10787 0.00000 0.41550 42 A26 0.00913 -0.03160 -0.00120 0.47951 43 A27 0.04595 -0.00436 0.000001000.00000 44 A28 -0.02158 0.03010 0.000001000.00000 45 A29 -0.04635 0.03409 0.000001000.00000 46 A30 -0.01901 0.01232 0.000001000.00000 47 D1 0.05442 -0.05171 0.000001000.00000 48 D2 0.05267 -0.05799 0.000001000.00000 49 D3 0.16563 -0.11658 0.000001000.00000 50 D4 0.16388 -0.12286 0.000001000.00000 51 D5 -0.01395 0.04016 0.000001000.00000 52 D6 -0.01570 0.03388 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00018 -0.00245 0.000001000.00000 55 D9 0.01156 -0.00723 0.000001000.00000 56 D10 -0.01156 0.00723 0.000001000.00000 57 D11 -0.01138 0.00478 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00018 0.00245 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01138 -0.00478 0.000001000.00000 62 D16 0.05580 -0.04733 0.000001000.00000 63 D17 0.16662 -0.13470 0.000001000.00000 64 D18 -0.01285 0.00016 0.000001000.00000 65 D19 0.05334 -0.04198 0.000001000.00000 66 D20 0.16415 -0.12935 0.000001000.00000 67 D21 -0.01531 0.00551 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00038 -0.00913 0.000001000.00000 70 D24 0.01167 -0.01093 0.000001000.00000 71 D25 -0.01167 0.01093 0.000001000.00000 72 D26 -0.01128 0.00181 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00038 0.00913 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01128 -0.00181 0.000001000.00000 77 D31 -0.05580 0.04733 0.000001000.00000 78 D32 -0.05334 0.04198 0.000001000.00000 79 D33 0.01285 -0.00016 0.000001000.00000 80 D34 0.01531 -0.00551 0.000001000.00000 81 D35 -0.16662 0.13470 0.000001000.00000 82 D36 -0.16415 0.12935 0.000001000.00000 83 D37 -0.05442 0.05171 0.000001000.00000 84 D38 0.01395 -0.04016 0.000001000.00000 85 D39 -0.16563 0.11658 0.000001000.00000 86 D40 -0.05267 0.05799 0.000001000.00000 87 D41 0.01570 -0.03388 0.000001000.00000 88 D42 -0.16388 0.12286 0.000001000.00000 RFO step: Lambda0=3.113409357D-07 Lambda=-4.84142678D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00450681 RMS(Int)= 0.00001192 Iteration 2 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 ClnCor: largest displacement from symmetrization is 2.09D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61249 -0.00018 0.00000 0.00052 0.00052 2.61301 R2 4.01153 0.00133 0.00000 0.00187 0.00187 4.01341 R3 2.02984 -0.00002 0.00000 -0.00003 -0.00003 2.02981 R4 2.03089 -0.00020 0.00000 -0.00062 -0.00062 2.03026 R5 2.61245 0.00016 0.00000 0.00140 0.00140 2.61385 R6 2.03434 -0.00021 0.00000 0.00030 0.00030 2.03463 R7 4.00592 0.00141 0.00000 0.00259 0.00259 4.00851 R8 2.02960 0.00006 0.00000 0.00034 0.00034 2.02994 R9 2.03068 -0.00014 0.00000 -0.00024 -0.00024 2.03045 R10 2.61245 0.00016 0.00000 0.00140 0.00140 2.61385 R11 2.03068 -0.00014 0.00000 -0.00024 -0.00024 2.03045 R12 2.02960 0.00006 0.00000 0.00034 0.00034 2.02994 R13 2.61249 -0.00018 0.00000 0.00052 0.00052 2.61301 R14 2.03434 -0.00021 0.00000 0.00030 0.00030 2.03463 R15 2.03089 -0.00020 0.00000 -0.00062 -0.00062 2.03026 R16 2.02984 -0.00002 0.00000 -0.00003 -0.00003 2.02981 A1 1.80728 -0.00011 0.00000 0.00084 0.00083 1.80811 A2 2.08719 -0.00003 0.00000 0.00018 0.00017 2.08737 A3 2.07168 0.00008 0.00000 0.00019 0.00019 2.07186 A4 1.76171 0.00032 0.00000 0.00271 0.00271 1.76442 A5 1.60615 -0.00037 0.00000 -0.00427 -0.00427 1.60188 A6 1.99941 0.00003 0.00000 -0.00012 -0.00011 1.99930 A7 2.11421 0.00114 0.00000 0.00458 0.00457 2.11879 A8 2.05172 -0.00055 0.00000 -0.00131 -0.00131 2.05041 A9 2.05229 -0.00055 0.00000 -0.00203 -0.00203 2.05026 A10 1.80839 -0.00016 0.00000 0.00062 0.00061 1.80900 A11 2.08760 -0.00002 0.00000 -0.00170 -0.00170 2.08590 A12 2.07049 0.00005 0.00000 0.00126 0.00125 2.07174 A13 1.76455 0.00028 0.00000 0.00057 0.00058 1.76513 A14 1.60228 -0.00013 0.00000 0.00349 0.00349 1.60577 A15 2.00001 -0.00003 0.00000 -0.00191 -0.00192 1.99810 A16 1.80839 -0.00016 0.00000 0.00062 0.00061 1.80900 A17 1.60228 -0.00013 0.00000 0.00349 0.00349 1.60577 A18 1.76455 0.00028 0.00000 0.00057 0.00058 1.76513 A19 2.07049 0.00005 0.00000 0.00126 0.00125 2.07174 A20 2.08760 -0.00002 0.00000 -0.00170 -0.00170 2.08590 A21 2.00001 -0.00003 0.00000 -0.00191 -0.00192 1.99810 A22 2.11421 0.00114 0.00000 0.00458 0.00457 2.11879 A23 2.05229 -0.00055 0.00000 -0.00203 -0.00203 2.05026 A24 2.05172 -0.00055 0.00000 -0.00131 -0.00131 2.05041 A25 1.80728 -0.00011 0.00000 0.00084 0.00083 1.80811 A26 1.60615 -0.00037 0.00000 -0.00427 -0.00427 1.60188 A27 1.76171 0.00032 0.00000 0.00271 0.00271 1.76442 A28 2.07168 0.00008 0.00000 0.00019 0.00019 2.07186 A29 2.08719 -0.00003 0.00000 0.00018 0.00017 2.08737 A30 1.99941 0.00003 0.00000 -0.00012 -0.00011 1.99930 D1 1.12804 -0.00034 0.00000 -0.00399 -0.00399 1.12405 D2 -1.62504 -0.00032 0.00000 -0.00701 -0.00702 -1.63205 D3 3.06849 -0.00004 0.00000 0.00006 0.00006 3.06854 D4 0.31541 -0.00001 0.00000 -0.00296 -0.00296 0.31244 D5 -0.61701 0.00013 0.00000 0.00052 0.00052 -0.61649 D6 2.91309 0.00015 0.00000 -0.00250 -0.00250 2.91059 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09760 0.00005 0.00000 0.00093 0.00093 -2.09668 D9 2.16985 0.00006 0.00000 0.00168 0.00168 2.17153 D10 -2.16985 -0.00006 0.00000 -0.00168 -0.00168 -2.17153 D11 2.01573 -0.00001 0.00000 -0.00075 -0.00075 2.01498 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09760 -0.00005 0.00000 -0.00093 -0.00093 2.09668 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01573 0.00001 0.00000 0.00075 0.00075 -2.01498 D16 -1.12861 0.00037 0.00000 0.00411 0.00411 -1.12450 D17 -3.07357 0.00014 0.00000 0.00378 0.00378 -3.06979 D18 0.61211 0.00014 0.00000 0.00905 0.00905 0.62116 D19 1.62435 0.00035 0.00000 0.00729 0.00728 1.63164 D20 -0.32061 0.00012 0.00000 0.00695 0.00695 -0.31366 D21 -2.91812 0.00012 0.00000 0.01223 0.01223 -2.90589 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09541 -0.00001 0.00000 0.00246 0.00246 2.09787 D24 -2.17196 -0.00004 0.00000 0.00138 0.00138 -2.17057 D25 2.17196 0.00004 0.00000 -0.00138 -0.00138 2.17057 D26 -2.01582 0.00002 0.00000 0.00108 0.00108 -2.01475 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09541 0.00001 0.00000 -0.00246 -0.00246 -2.09787 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01582 -0.00002 0.00000 -0.00108 -0.00108 2.01475 D31 1.12861 -0.00037 0.00000 -0.00411 -0.00411 1.12450 D32 -1.62435 -0.00035 0.00000 -0.00729 -0.00728 -1.63164 D33 -0.61211 -0.00014 0.00000 -0.00905 -0.00905 -0.62116 D34 2.91812 -0.00012 0.00000 -0.01223 -0.01223 2.90589 D35 3.07357 -0.00014 0.00000 -0.00378 -0.00378 3.06979 D36 0.32061 -0.00012 0.00000 -0.00695 -0.00695 0.31366 D37 -1.12804 0.00034 0.00000 0.00399 0.00399 -1.12405 D38 0.61701 -0.00013 0.00000 -0.00052 -0.00052 0.61649 D39 -3.06849 0.00004 0.00000 -0.00006 -0.00006 -3.06854 D40 1.62504 0.00032 0.00000 0.00701 0.00702 1.63205 D41 -2.91309 -0.00015 0.00000 0.00250 0.00250 -2.91059 D42 -0.31541 0.00001 0.00000 0.00296 0.00296 -0.31244 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.015444 0.001800 NO RMS Displacement 0.004505 0.001200 NO Predicted change in Energy=-2.408656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838152 2.257128 1.907212 2 6 0 -1.587857 2.006342 0.772738 3 6 0 -1.887030 0.714996 0.377608 4 6 0 0.008126 -0.119393 -0.082512 5 6 0 0.890489 0.915190 0.171027 6 6 0 1.059322 1.421719 1.446529 7 1 0 -0.565693 3.267249 2.150479 8 1 0 -1.625331 2.776846 0.021632 9 1 0 1.163281 1.549092 -0.655408 10 1 0 1.002569 0.747653 2.281205 11 1 0 1.701091 2.269242 1.600132 12 1 0 -0.954567 1.609330 2.756373 13 1 0 -2.414546 0.552357 -0.543901 14 1 0 -2.071902 -0.026113 1.133292 15 1 0 -0.109614 -0.890059 0.656873 16 1 0 -0.148729 -0.445224 -1.094012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382744 0.000000 3 C 2.412054 1.383188 0.000000 4 C 3.212949 2.792376 2.121210 0.000000 5 C 2.793445 2.773962 2.792376 1.383188 0.000000 6 C 2.123804 2.793445 3.212949 2.412054 1.382744 7 H 1.074131 2.129055 3.376833 4.096933 3.401599 8 H 2.108357 1.076681 2.108657 3.326745 3.133279 9 H 3.327772 3.133279 3.326745 2.108657 1.076681 10 H 2.409696 3.251165 3.460423 2.706999 2.119784 11 H 2.557772 3.401599 4.096933 3.376833 2.129055 12 H 1.074369 2.119784 2.706999 3.460423 3.251165 13 H 3.376272 2.128620 1.074198 2.556065 3.400886 14 H 2.708188 2.120182 1.074467 2.411099 3.253885 15 H 3.463943 3.253885 2.411099 1.074467 2.120182 16 H 4.096994 3.400886 2.556065 1.074198 2.128620 6 7 8 9 10 6 C 0.000000 7 H 2.557772 0.000000 8 H 3.327772 2.428028 0.000000 9 H 2.108357 3.716775 3.121237 0.000000 10 H 1.074369 2.970672 4.016112 3.048250 0.000000 11 H 1.074131 2.537165 3.716775 2.428028 1.807491 12 H 2.409696 1.807491 3.048250 4.016112 2.190582 13 H 4.096994 4.248361 2.427146 3.715744 4.438021 14 H 3.463943 3.761591 3.048245 4.018348 3.371764 15 H 2.708188 4.440954 4.018348 3.048245 2.560763 16 H 3.376272 4.948034 3.715744 2.427146 3.760391 11 12 13 14 15 11 H 0.000000 12 H 2.970672 0.000000 13 H 4.948034 3.760391 0.000000 14 H 4.440954 2.560763 1.806933 0.000000 15 H 3.761591 3.371764 2.972395 2.196350 0.000000 16 H 4.248361 4.438021 2.536083 2.972395 1.806933 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372115 1.161020 1.061902 2 6 0 -0.372115 -0.182969 1.386981 3 6 0 0.692664 -1.003293 1.060605 4 6 0 0.692664 -1.003293 -1.060605 5 6 0 -0.372115 -0.182969 -1.386981 6 6 0 -0.372115 1.161020 -1.061902 7 1 0 -1.241630 1.756825 1.268583 8 1 0 -1.325527 -0.652116 1.560619 9 1 0 -1.325527 -0.652116 -1.560619 10 1 0 0.556639 1.700064 -1.095291 11 1 0 -1.241630 1.756825 -1.268583 12 1 0 0.556639 1.700064 1.095291 13 1 0 0.632974 -2.055580 1.268041 14 1 0 1.686945 -0.597740 1.098175 15 1 0 1.686945 -0.597740 -1.098175 16 1 0 0.632974 -2.055580 -1.268041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355182 3.7917198 2.3941711 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1625982162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602750370 A.U. after 10 cycles Convg = 0.8659D-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 -0.001950998 0.000691299 -0.000369808 2 6 0.000516177 -0.000258178 0.000729143 3 6 -0.000995724 0.000731217 0.000028355 4 6 0.001118832 -0.000199768 -0.000485032 5 6 -0.000206722 0.000060096 0.000904654 6 6 0.001506212 -0.000830822 -0.001209175 7 1 -0.000073812 0.000001784 -0.000105426 8 1 -0.000012471 -0.000166784 0.000191115 9 1 -0.000035714 -0.000156550 0.000196758 10 1 -0.000242250 0.000040698 0.000056454 11 1 0.000004415 -0.000032658 -0.000124419 12 1 0.000194975 -0.000151800 -0.000049699 13 1 0.000015317 0.000097618 0.000021435 14 1 0.000372767 -0.000093767 0.000024380 15 1 -0.000278789 0.000193097 0.000182570 16 1 0.000067785 0.000074518 0.000008696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001950998 RMS 0.000544514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001425772 RMS 0.000264393 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22563 0.00602 0.01416 0.01712 0.02072 Eigenvalues --- 0.03896 0.04172 0.04220 0.05337 0.06078 Eigenvalues --- 0.06257 0.06486 0.06688 0.06813 0.07189 Eigenvalues --- 0.07883 0.08171 0.08283 0.08302 0.08686 Eigenvalues --- 0.09947 0.10104 0.14900 0.14911 0.15990 Eigenvalues --- 0.16256 0.19278 0.28008 0.36024 0.36031 Eigenvalues --- 0.36031 0.36051 0.36058 0.36058 0.36064 Eigenvalues --- 0.36132 0.36368 0.37767 0.39304 0.41003 Eigenvalues --- 0.41569 0.472661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.58673 -0.56480 -0.18089 -0.18089 0.17513 R5 D4 D42 D35 D17 1 0.17513 -0.12807 0.12807 0.12251 -0.12251 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 -0.18089 0.00077 -0.22563 2 R2 -0.57987 0.58673 0.00000 0.00602 3 R3 0.00418 0.00118 0.00000 0.01416 4 R4 0.00346 0.00054 0.00026 0.01712 5 R5 -0.06462 0.17513 0.00000 0.02072 6 R6 0.00000 -0.02027 0.00003 0.03896 7 R7 0.57923 -0.56480 0.00000 0.04172 8 R8 -0.00419 0.00330 0.00033 0.04220 9 R9 -0.00347 -0.00019 0.00000 0.05337 10 R10 -0.06462 0.17513 -0.00004 0.06078 11 R11 -0.00347 -0.00019 0.00000 0.06257 12 R12 -0.00419 0.00330 0.00000 0.06486 13 R13 0.06456 -0.18089 0.00000 0.06688 14 R14 0.00000 -0.02027 0.00011 0.06813 15 R15 0.00346 0.00054 0.00016 0.07189 16 R16 0.00418 0.00118 0.00000 0.07883 17 A1 0.10833 -0.10264 -0.00010 0.08171 18 A2 -0.04660 0.03285 0.00000 0.08283 19 A3 -0.02134 0.03054 0.00026 0.08302 20 A4 0.04611 0.00350 0.00000 0.08686 21 A5 0.00902 -0.04340 0.00020 0.09947 22 A6 -0.01891 0.01204 0.00008 0.10104 23 A7 -0.00004 0.05158 0.00002 0.14900 24 A8 -0.00978 -0.02417 0.00000 0.14911 25 A9 0.00974 -0.02201 0.00000 0.15990 26 A10 -0.10787 0.09104 0.00085 0.16256 27 A11 0.04680 -0.04164 0.00000 0.19278 28 A12 0.02183 -0.02139 0.00095 0.28008 29 A13 -0.04632 0.03719 0.00001 0.36024 30 A14 -0.00943 0.01140 0.00000 0.36031 31 A15 0.01920 -0.01163 0.00000 0.36031 32 A16 -0.10787 0.09104 0.00000 0.36051 33 A17 -0.00943 0.01140 0.00000 0.36058 34 A18 -0.04632 0.03719 0.00000 0.36058 35 A19 0.02183 -0.02139 -0.00006 0.36064 36 A20 0.04680 -0.04164 0.00007 0.36132 37 A21 0.01920 -0.01163 0.00000 0.36368 38 A22 -0.00004 0.05158 -0.00047 0.37767 39 A23 0.00974 -0.02201 0.00000 0.39304 40 A24 -0.00978 -0.02417 -0.00033 0.41003 41 A25 0.10833 -0.10264 0.00000 0.41569 42 A26 0.00902 -0.04340 -0.00181 0.47266 43 A27 0.04611 0.00350 0.000001000.00000 44 A28 -0.02134 0.03054 0.000001000.00000 45 A29 -0.04660 0.03285 0.000001000.00000 46 A30 -0.01891 0.01204 0.000001000.00000 47 D1 0.05425 -0.06579 0.000001000.00000 48 D2 0.05242 -0.07593 0.000001000.00000 49 D3 0.16565 -0.11794 0.000001000.00000 50 D4 0.16381 -0.12807 0.000001000.00000 51 D5 -0.01393 0.03676 0.000001000.00000 52 D6 -0.01576 0.02663 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00048 -0.00086 0.000001000.00000 55 D9 0.01192 -0.00361 0.000001000.00000 56 D10 -0.01192 0.00361 0.000001000.00000 57 D11 -0.01144 0.00275 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00048 0.00086 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01144 -0.00275 0.000001000.00000 62 D16 0.05518 -0.03221 0.000001000.00000 63 D17 0.16621 -0.12251 0.000001000.00000 64 D18 -0.01315 0.02854 0.000001000.00000 65 D19 0.05289 -0.02253 0.000001000.00000 66 D20 0.16392 -0.11283 0.000001000.00000 67 D21 -0.01544 0.03821 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00036 -0.00237 0.000001000.00000 70 D24 0.01174 -0.00673 0.000001000.00000 71 D25 -0.01174 0.00673 0.000001000.00000 72 D26 -0.01139 0.00435 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00036 0.00237 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01139 -0.00435 0.000001000.00000 77 D31 -0.05518 0.03221 0.000001000.00000 78 D32 -0.05289 0.02253 0.000001000.00000 79 D33 0.01315 -0.02854 0.000001000.00000 80 D34 0.01544 -0.03821 0.000001000.00000 81 D35 -0.16621 0.12251 0.000001000.00000 82 D36 -0.16392 0.11283 0.000001000.00000 83 D37 -0.05425 0.06579 0.000001000.00000 84 D38 0.01393 -0.03676 0.000001000.00000 85 D39 -0.16565 0.11794 0.000001000.00000 86 D40 -0.05242 0.07593 0.000001000.00000 87 D41 0.01576 -0.02663 0.000001000.00000 88 D42 -0.16381 0.12807 0.000001000.00000 RFO step: Lambda0=2.605044339D-06 Lambda=-2.40264670D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235296 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 8.88D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61301 -0.00099 0.00000 -0.00130 -0.00130 2.61171 R2 4.01341 0.00143 0.00000 0.00526 0.00526 4.01867 R3 2.02981 -0.00004 0.00000 -0.00016 -0.00016 2.02965 R4 2.03026 0.00003 0.00000 0.00010 0.00010 2.03036 R5 2.61385 -0.00040 0.00000 -0.00146 -0.00146 2.61239 R6 2.03463 -0.00025 0.00000 0.00004 0.00004 2.03467 R7 4.00851 0.00074 0.00000 0.00819 0.00819 4.01669 R8 2.02994 -0.00004 0.00000 -0.00013 -0.00013 2.02981 R9 2.03045 0.00002 0.00000 0.00012 0.00012 2.03057 R10 2.61385 -0.00040 0.00000 -0.00146 -0.00146 2.61239 R11 2.03045 0.00002 0.00000 0.00012 0.00012 2.03057 R12 2.02994 -0.00004 0.00000 -0.00013 -0.00013 2.02981 R13 2.61301 -0.00099 0.00000 -0.00130 -0.00130 2.61171 R14 2.03463 -0.00025 0.00000 0.00004 0.00004 2.03467 R15 2.03026 0.00003 0.00000 0.00010 0.00010 2.03036 R16 2.02981 -0.00004 0.00000 -0.00016 -0.00016 2.02965 A1 1.80811 -0.00002 0.00000 0.00072 0.00072 1.80883 A2 2.08737 -0.00008 0.00000 -0.00054 -0.00054 2.08682 A3 2.07186 0.00007 0.00000 0.00030 0.00030 2.07216 A4 1.76442 0.00017 0.00000 0.00136 0.00136 1.76578 A5 1.60188 -0.00026 0.00000 -0.00255 -0.00255 1.59933 A6 1.99930 0.00007 0.00000 0.00046 0.00046 1.99975 A7 2.11879 0.00027 0.00000 -0.00032 -0.00032 2.11846 A8 2.05041 -0.00013 0.00000 0.00096 0.00096 2.05137 A9 2.05026 -0.00014 0.00000 0.00040 0.00040 2.05066 A10 1.80900 0.00006 0.00000 0.00015 0.00015 1.80916 A11 2.08590 -0.00005 0.00000 -0.00091 -0.00091 2.08499 A12 2.07174 0.00004 0.00000 0.00177 0.00177 2.07350 A13 1.76513 0.00010 0.00000 -0.00204 -0.00204 1.76309 A14 1.60577 -0.00033 0.00000 -0.00109 -0.00109 1.60468 A15 1.99810 0.00009 0.00000 0.00078 0.00078 1.99887 A16 1.80900 0.00006 0.00000 0.00015 0.00015 1.80916 A17 1.60577 -0.00033 0.00000 -0.00109 -0.00109 1.60468 A18 1.76513 0.00010 0.00000 -0.00204 -0.00204 1.76309 A19 2.07174 0.00004 0.00000 0.00177 0.00177 2.07350 A20 2.08590 -0.00005 0.00000 -0.00091 -0.00091 2.08499 A21 1.99810 0.00009 0.00000 0.00078 0.00078 1.99887 A22 2.11879 0.00027 0.00000 -0.00032 -0.00032 2.11846 A23 2.05026 -0.00014 0.00000 0.00040 0.00040 2.05066 A24 2.05041 -0.00013 0.00000 0.00096 0.00096 2.05137 A25 1.80811 -0.00002 0.00000 0.00072 0.00072 1.80883 A26 1.60188 -0.00026 0.00000 -0.00255 -0.00255 1.59933 A27 1.76442 0.00017 0.00000 0.00136 0.00136 1.76578 A28 2.07186 0.00007 0.00000 0.00030 0.00030 2.07216 A29 2.08737 -0.00008 0.00000 -0.00054 -0.00054 2.08682 A30 1.99930 0.00007 0.00000 0.00046 0.00046 1.99975 D1 1.12405 -0.00021 0.00000 -0.00059 -0.00059 1.12346 D2 -1.63205 -0.00019 0.00000 -0.00372 -0.00372 -1.63577 D3 3.06854 -0.00005 0.00000 0.00135 0.00135 3.06989 D4 0.31244 -0.00003 0.00000 -0.00179 -0.00179 0.31066 D5 -0.61649 0.00008 0.00000 0.00191 0.00191 -0.61458 D6 2.91059 0.00010 0.00000 -0.00122 -0.00122 2.90937 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09668 0.00001 0.00000 0.00032 0.00032 -2.09636 D9 2.17153 -0.00002 0.00000 0.00027 0.00027 2.17180 D10 -2.17153 0.00002 0.00000 -0.00027 -0.00027 -2.17180 D11 2.01498 0.00003 0.00000 0.00005 0.00005 2.01503 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09668 -0.00001 0.00000 -0.00032 -0.00032 2.09636 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01498 -0.00003 0.00000 -0.00005 -0.00005 -2.01503 D16 -1.12450 0.00017 0.00000 0.00087 0.00087 -1.12362 D17 -3.06979 0.00003 0.00000 0.00375 0.00375 -3.06604 D18 0.62116 -0.00017 0.00000 0.00028 0.00028 0.62144 D19 1.63164 0.00015 0.00000 0.00412 0.00412 1.63576 D20 -0.31366 0.00001 0.00000 0.00700 0.00700 -0.30666 D21 -2.90589 -0.00018 0.00000 0.00353 0.00353 -2.90237 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09787 -0.00005 0.00000 0.00155 0.00155 2.09941 D24 -2.17057 -0.00001 0.00000 0.00182 0.00182 -2.16875 D25 2.17057 0.00001 0.00000 -0.00182 -0.00182 2.16875 D26 -2.01475 -0.00003 0.00000 -0.00027 -0.00028 -2.01502 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09787 0.00005 0.00000 -0.00155 -0.00155 -2.09941 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01475 0.00003 0.00000 0.00027 0.00028 2.01502 D31 1.12450 -0.00017 0.00000 -0.00087 -0.00087 1.12362 D32 -1.63164 -0.00015 0.00000 -0.00412 -0.00412 -1.63576 D33 -0.62116 0.00017 0.00000 -0.00028 -0.00028 -0.62144 D34 2.90589 0.00018 0.00000 -0.00353 -0.00353 2.90237 D35 3.06979 -0.00003 0.00000 -0.00375 -0.00375 3.06604 D36 0.31366 -0.00001 0.00000 -0.00700 -0.00700 0.30666 D37 -1.12405 0.00021 0.00000 0.00059 0.00059 -1.12346 D38 0.61649 -0.00008 0.00000 -0.00191 -0.00191 0.61458 D39 -3.06854 0.00005 0.00000 -0.00135 -0.00135 -3.06989 D40 1.63205 0.00019 0.00000 0.00372 0.00372 1.63577 D41 -2.91059 -0.00010 0.00000 0.00122 0.00122 -2.90937 D42 -0.31244 0.00003 0.00000 0.00179 0.00179 -0.31066 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.011068 0.001800 NO RMS Displacement 0.002353 0.001200 NO Predicted change in Energy=-1.071026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839555 2.257663 1.906879 2 6 0 -1.589811 2.007012 0.773579 3 6 0 -1.888571 0.716220 0.379025 4 6 0 0.010456 -0.119872 -0.082034 5 6 0 0.892451 0.914135 0.170917 6 6 0 1.060406 1.421158 1.445593 7 1 0 -0.568529 3.268045 2.150283 8 1 0 -1.631188 2.778245 0.023394 9 1 0 1.168440 1.545640 -0.656320 10 1 0 1.001223 0.748123 2.280996 11 1 0 1.703267 2.267831 1.598720 12 1 0 -0.953515 1.608744 2.755582 13 1 0 -2.413771 0.554070 -0.543809 14 1 0 -2.072985 -0.026208 1.133618 15 1 0 -0.108907 -0.890941 0.656765 16 1 0 -0.147951 -0.443513 -1.093921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382056 0.000000 3 C 2.410563 1.382415 0.000000 4 C 3.214182 2.795811 2.125542 0.000000 5 C 2.796154 2.778345 2.795811 1.382415 0.000000 6 C 2.126588 2.796154 3.214182 2.410563 1.382056 7 H 1.074045 2.128036 3.375155 4.098347 3.404885 8 H 2.108365 1.076703 2.108237 3.332445 3.140927 9 H 3.333018 3.140927 3.332445 2.108237 1.076703 10 H 2.409800 3.251240 3.459685 2.705355 2.119393 11 H 2.561446 3.404885 4.098347 3.375155 2.128036 12 H 1.074420 2.119393 2.705355 3.459685 3.251240 13 H 3.374353 2.127313 1.074128 2.558185 3.401703 14 H 2.708384 2.120629 1.074532 2.413982 3.256509 15 H 3.465593 3.256509 2.413982 1.074532 2.120629 16 H 4.096275 3.401703 2.558185 1.074128 2.127313 6 7 8 9 10 6 C 0.000000 7 H 2.561446 0.000000 8 H 3.333018 2.427510 0.000000 9 H 2.108365 3.723004 3.133568 0.000000 10 H 1.074420 2.971736 4.018426 3.048249 0.000000 11 H 1.074045 2.542775 3.723004 2.427510 1.807728 12 H 2.409800 1.807728 3.048249 4.018426 2.187898 13 H 4.096275 4.246023 2.425099 3.718616 4.436143 14 H 3.465593 3.761528 3.048399 4.022614 3.371471 15 H 2.708384 4.442861 4.022614 3.048399 2.560673 16 H 3.374353 4.947465 3.718616 2.425099 3.759078 11 12 13 14 15 11 H 0.000000 12 H 2.971736 0.000000 13 H 4.947465 3.759078 0.000000 14 H 4.442861 2.560673 1.807380 0.000000 15 H 3.761528 3.371471 2.973522 2.198353 0.000000 16 H 4.246023 4.436143 2.536087 2.973522 1.807380 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371884 1.160370 1.063294 2 6 0 -0.371884 -0.182717 1.389173 3 6 0 0.692209 -1.002619 1.062771 4 6 0 0.692209 -1.002619 -1.062771 5 6 0 -0.371884 -0.182717 -1.389173 6 6 0 -0.371884 1.160370 -1.063294 7 1 0 -1.240938 1.756202 1.271388 8 1 0 -1.324613 -0.651814 1.566784 9 1 0 -1.324613 -0.651814 -1.566784 10 1 0 0.557157 1.699183 -1.093949 11 1 0 -1.240938 1.756202 -1.271388 12 1 0 0.557157 1.699183 1.093949 13 1 0 0.630515 -2.055144 1.268043 14 1 0 1.687239 -0.598627 1.099176 15 1 0 1.687239 -0.598627 -1.099176 16 1 0 0.630515 -2.055144 -1.268043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5403413 3.7812928 2.3910860 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1065932199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602763380 A.U. after 10 cycles Convg = 0.4706D-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 -0.001334084 0.000865248 0.000243540 2 6 0.000568669 -0.000284549 0.000324425 3 6 -0.001081827 0.000227931 -0.000437322 4 6 0.000635947 -0.000528361 -0.000854376 5 6 -0.000413433 0.000147846 0.000562867 6 6 0.001498255 -0.000381759 -0.000444116 7 1 0.000049206 0.000025267 0.000000996 8 1 0.000136201 -0.000208337 0.000192575 9 1 -0.000153029 -0.000080997 0.000262796 10 1 -0.000159155 0.000073626 -0.000006696 11 1 -0.000011203 0.000051864 0.000015662 12 1 0.000144081 -0.000059881 -0.000080318 13 1 -0.000150589 -0.000034140 0.000067690 14 1 0.000495329 -0.000015090 -0.000026792 15 1 -0.000316425 0.000342305 0.000170291 16 1 0.000092058 -0.000140971 0.000008778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498255 RMS 0.000452701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000909750 RMS 0.000202514 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22175 0.00600 0.00897 0.01416 0.02069 Eigenvalues --- 0.03079 0.04170 0.04688 0.05333 0.06261 Eigenvalues --- 0.06382 0.06482 0.06685 0.06812 0.07164 Eigenvalues --- 0.07881 0.07982 0.08224 0.08288 0.08692 Eigenvalues --- 0.09907 0.10158 0.14913 0.14925 0.15794 Eigenvalues --- 0.15993 0.19276 0.26392 0.36022 0.36031 Eigenvalues --- 0.36031 0.36051 0.36058 0.36058 0.36064 Eigenvalues --- 0.36167 0.36368 0.37514 0.39318 0.41045 Eigenvalues --- 0.41572 0.461511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.61960 -0.52775 -0.18418 -0.18418 0.17270 R5 D4 D42 D3 D39 1 0.17270 -0.14251 0.14251 -0.11169 0.11169 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 -0.18418 0.00067 -0.22175 2 R2 -0.57947 0.61960 0.00000 0.00600 3 R3 0.00418 0.00050 0.00041 0.00897 4 R4 0.00346 0.00012 0.00000 0.01416 5 R5 -0.06458 0.17270 0.00000 0.02069 6 R6 0.00000 -0.01898 0.00041 0.03079 7 R7 0.57959 -0.52775 0.00000 0.04170 8 R8 -0.00418 0.00317 0.00003 0.04688 9 R9 -0.00346 0.00005 0.00000 0.05333 10 R10 -0.06458 0.17270 0.00000 0.06261 11 R11 -0.00346 0.00005 0.00007 0.06382 12 R12 -0.00418 0.00317 0.00000 0.06482 13 R13 0.06460 -0.18418 0.00000 0.06685 14 R14 0.00000 -0.01898 -0.00007 0.06812 15 R15 0.00346 0.00012 -0.00026 0.07164 16 R16 0.00418 0.00050 0.00000 0.07881 17 A1 0.10811 -0.10114 0.00028 0.07982 18 A2 -0.04672 0.03291 -0.00001 0.08224 19 A3 -0.02121 0.03321 0.00000 0.08288 20 A4 0.04613 0.01089 0.00000 0.08692 21 A5 0.00927 -0.06636 0.00005 0.09907 22 A6 -0.01885 0.01619 -0.00002 0.10158 23 A7 0.00003 0.05507 0.00001 0.14913 24 A8 -0.00979 -0.02040 0.00000 0.14925 25 A9 0.00978 -0.02225 0.00024 0.15794 26 A10 -0.10820 0.09170 0.00000 0.15993 27 A11 0.04655 -0.04806 0.00000 0.19276 28 A12 0.02168 -0.00800 0.00141 0.26392 29 A13 -0.04634 0.02273 0.00000 0.36022 30 A14 -0.00903 0.00777 0.00000 0.36031 31 A15 0.01903 -0.00851 0.00000 0.36031 32 A16 -0.10820 0.09170 0.00001 0.36051 33 A17 -0.00903 0.00777 0.00000 0.36058 34 A18 -0.04634 0.02273 0.00000 0.36058 35 A19 0.02168 -0.00800 0.00002 0.36064 36 A20 0.04655 -0.04806 -0.00011 0.36167 37 A21 0.01903 -0.00851 0.00000 0.36368 38 A22 0.00003 0.05507 -0.00073 0.37514 39 A23 0.00978 -0.02225 0.00000 0.39318 40 A24 -0.00979 -0.02040 0.00024 0.41045 41 A25 0.10811 -0.10114 0.00000 0.41572 42 A26 0.00927 -0.06636 -0.00015 0.46151 43 A27 0.04613 0.01089 0.000001000.00000 44 A28 -0.02121 0.03321 0.000001000.00000 45 A29 -0.04672 0.03291 0.000001000.00000 46 A30 -0.01885 0.01619 0.000001000.00000 47 D1 0.05482 -0.06987 0.000001000.00000 48 D2 0.05272 -0.10070 0.000001000.00000 49 D3 0.16602 -0.11169 0.000001000.00000 50 D4 0.16392 -0.14251 0.000001000.00000 51 D5 -0.01354 0.05818 0.000001000.00000 52 D6 -0.01564 0.02735 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00061 0.00262 0.000001000.00000 55 D9 0.01201 0.00004 0.000001000.00000 56 D10 -0.01201 -0.00004 0.000001000.00000 57 D11 -0.01141 0.00258 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00061 -0.00262 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01141 -0.00258 0.000001000.00000 62 D16 0.05467 -0.02773 0.000001000.00000 63 D17 0.16583 -0.09719 0.000001000.00000 64 D18 -0.01368 0.03390 0.000001000.00000 65 D19 0.05267 0.00346 0.000001000.00000 66 D20 0.16383 -0.06600 0.000001000.00000 67 D21 -0.01568 0.06509 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00033 0.01059 0.000001000.00000 70 D24 0.01175 0.00661 0.000001000.00000 71 D25 -0.01175 -0.00661 0.000001000.00000 72 D26 -0.01142 0.00398 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00033 -0.01059 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01142 -0.00398 0.000001000.00000 77 D31 -0.05467 0.02773 0.000001000.00000 78 D32 -0.05267 -0.00346 0.000001000.00000 79 D33 0.01368 -0.03390 0.000001000.00000 80 D34 0.01568 -0.06509 0.000001000.00000 81 D35 -0.16583 0.09719 0.000001000.00000 82 D36 -0.16383 0.06600 0.000001000.00000 83 D37 -0.05482 0.06987 0.000001000.00000 84 D38 0.01354 -0.05818 0.000001000.00000 85 D39 -0.16602 0.11169 0.000001000.00000 86 D40 -0.05272 0.10070 0.000001000.00000 87 D41 0.01564 -0.02735 0.000001000.00000 88 D42 -0.16392 0.14251 0.000001000.00000 RFO step: Lambda0=2.041856710D-06 Lambda=-3.57066103D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00382958 RMS(Int)= 0.00001919 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00001145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001145 ClnCor: largest displacement from symmetrization is 3.14D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61171 -0.00012 0.00000 0.00111 0.00111 2.61282 R2 4.01867 0.00091 0.00000 0.00691 0.00691 4.02558 R3 2.02965 0.00004 0.00000 0.00014 0.00014 2.02980 R4 2.03036 -0.00004 0.00000 -0.00018 -0.00018 2.03018 R5 2.61239 0.00020 0.00000 -0.00070 -0.00070 2.61169 R6 2.03467 -0.00029 0.00000 -0.00073 -0.00073 2.03394 R7 4.01669 0.00040 0.00000 0.01703 0.01703 4.03372 R8 2.02981 0.00002 0.00000 0.00005 0.00005 2.02986 R9 2.03057 -0.00009 0.00000 -0.00045 -0.00045 2.03013 R10 2.61239 0.00020 0.00000 -0.00070 -0.00070 2.61169 R11 2.03057 -0.00009 0.00000 -0.00045 -0.00045 2.03013 R12 2.02981 0.00002 0.00000 0.00005 0.00005 2.02986 R13 2.61171 -0.00012 0.00000 0.00111 0.00111 2.61282 R14 2.03467 -0.00029 0.00000 -0.00073 -0.00073 2.03394 R15 2.03036 -0.00004 0.00000 -0.00018 -0.00018 2.03018 R16 2.02965 0.00004 0.00000 0.00014 0.00014 2.02980 A1 1.80883 -0.00019 0.00000 -0.00167 -0.00166 1.80717 A2 2.08682 0.00005 0.00000 0.00147 0.00146 2.08829 A3 2.07216 0.00004 0.00000 0.00061 0.00059 2.07276 A4 1.76578 0.00011 0.00000 0.00104 0.00104 1.76682 A5 1.59933 -0.00010 0.00000 -0.00504 -0.00504 1.59429 A6 1.99975 0.00000 0.00000 0.00078 0.00078 2.00053 A7 2.11846 0.00070 0.00000 0.00552 0.00549 2.12396 A8 2.05137 -0.00034 0.00000 -0.00019 -0.00023 2.05115 A9 2.05066 -0.00032 0.00000 -0.00080 -0.00084 2.04982 A10 1.80916 -0.00012 0.00000 -0.00350 -0.00349 1.80567 A11 2.08499 0.00008 0.00000 0.00149 0.00146 2.08645 A12 2.07350 -0.00002 0.00000 0.00283 0.00281 2.07631 A13 1.76309 0.00015 0.00000 -0.00342 -0.00343 1.75966 A14 1.60468 -0.00025 0.00000 -0.00493 -0.00493 1.59976 A15 1.99887 0.00004 0.00000 0.00191 0.00189 2.00076 A16 1.80916 -0.00012 0.00000 -0.00350 -0.00349 1.80567 A17 1.60468 -0.00025 0.00000 -0.00493 -0.00493 1.59976 A18 1.76309 0.00015 0.00000 -0.00342 -0.00343 1.75966 A19 2.07350 -0.00002 0.00000 0.00283 0.00281 2.07631 A20 2.08499 0.00008 0.00000 0.00149 0.00146 2.08645 A21 1.99887 0.00004 0.00000 0.00191 0.00189 2.00076 A22 2.11846 0.00070 0.00000 0.00552 0.00549 2.12396 A23 2.05066 -0.00032 0.00000 -0.00080 -0.00084 2.04982 A24 2.05137 -0.00034 0.00000 -0.00019 -0.00023 2.05115 A25 1.80883 -0.00019 0.00000 -0.00167 -0.00166 1.80717 A26 1.59933 -0.00010 0.00000 -0.00504 -0.00504 1.59429 A27 1.76578 0.00011 0.00000 0.00104 0.00104 1.76682 A28 2.07216 0.00004 0.00000 0.00061 0.00059 2.07276 A29 2.08682 0.00005 0.00000 0.00147 0.00146 2.08829 A30 1.99975 0.00000 0.00000 0.00078 0.00078 2.00053 D1 1.12346 -0.00009 0.00000 0.00277 0.00278 1.12623 D2 -1.63577 -0.00013 0.00000 -0.01022 -0.01022 -1.64600 D3 3.06989 -0.00006 0.00000 0.00361 0.00361 3.07350 D4 0.31066 -0.00010 0.00000 -0.00938 -0.00939 0.30127 D5 -0.61458 0.00013 0.00000 0.00956 0.00956 -0.60501 D6 2.90937 0.00009 0.00000 -0.00343 -0.00344 2.90594 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09636 0.00002 0.00000 0.00115 0.00115 -2.09521 D9 2.17180 0.00002 0.00000 0.00139 0.00139 2.17319 D10 -2.17180 -0.00002 0.00000 -0.00139 -0.00139 -2.17319 D11 2.01503 -0.00001 0.00000 -0.00024 -0.00024 2.01479 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09636 -0.00002 0.00000 -0.00115 -0.00115 2.09521 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01503 0.00001 0.00000 0.00024 0.00024 -2.01479 D16 -1.12362 0.00005 0.00000 -0.00185 -0.00186 -1.12548 D17 -3.06604 -0.00009 0.00000 0.00415 0.00415 -3.06189 D18 0.62144 -0.00032 0.00000 -0.00886 -0.00887 0.61257 D19 1.63576 0.00009 0.00000 0.01126 0.01126 1.64702 D20 -0.30666 -0.00006 0.00000 0.01726 0.01727 -0.28939 D21 -2.90237 -0.00028 0.00000 0.00425 0.00425 -2.89812 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09941 -0.00011 0.00000 0.00084 0.00085 2.10026 D24 -2.16875 -0.00011 0.00000 0.00122 0.00122 -2.16753 D25 2.16875 0.00011 0.00000 -0.00122 -0.00122 2.16753 D26 -2.01502 -0.00001 0.00000 -0.00038 -0.00038 -2.01540 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09941 0.00011 0.00000 -0.00084 -0.00085 -2.10026 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01502 0.00001 0.00000 0.00038 0.00038 2.01540 D31 1.12362 -0.00005 0.00000 0.00185 0.00186 1.12548 D32 -1.63576 -0.00009 0.00000 -0.01126 -0.01126 -1.64702 D33 -0.62144 0.00032 0.00000 0.00886 0.00887 -0.61257 D34 2.90237 0.00028 0.00000 -0.00425 -0.00425 2.89812 D35 3.06604 0.00009 0.00000 -0.00415 -0.00415 3.06189 D36 0.30666 0.00006 0.00000 -0.01726 -0.01727 0.28939 D37 -1.12346 0.00009 0.00000 -0.00277 -0.00278 -1.12623 D38 0.61458 -0.00013 0.00000 -0.00956 -0.00956 0.60501 D39 -3.06989 0.00006 0.00000 -0.00361 -0.00361 -3.07350 D40 1.63577 0.00013 0.00000 0.01022 0.01022 1.64600 D41 -2.90937 -0.00009 0.00000 0.00343 0.00344 -2.90594 D42 -0.31066 0.00010 0.00000 0.00938 0.00939 -0.30127 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.015426 0.001800 NO RMS Displacement 0.003832 0.001200 NO Predicted change in Energy=-1.692904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840126 2.260272 1.908222 2 6 0 -1.589790 2.005777 0.774670 3 6 0 -1.893332 0.716795 0.379149 4 6 0 0.013747 -0.122843 -0.083865 5 6 0 0.891994 0.913111 0.172124 6 6 0 1.063101 1.422330 1.446143 7 1 0 -0.570269 3.271218 2.150922 8 1 0 -1.639351 2.778690 0.027272 9 1 0 1.175125 1.539548 -0.656047 10 1 0 0.999620 0.752244 2.283478 11 1 0 1.706782 2.268690 1.598083 12 1 0 -0.948700 1.610040 2.756506 13 1 0 -2.414670 0.555548 -0.546060 14 1 0 -2.074043 -0.029109 1.130869 15 1 0 -0.111382 -0.893219 0.654360 16 1 0 -0.147248 -0.442740 -1.096561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382645 0.000000 3 C 2.414463 1.382045 0.000000 4 C 3.221297 2.799900 2.134555 0.000000 5 C 2.798056 2.777811 2.799900 1.382045 0.000000 6 C 2.130244 2.798056 3.221297 2.414463 1.382645 7 H 1.074121 2.129515 3.378572 4.105484 3.408009 8 H 2.108433 1.076315 2.107068 3.341254 3.147868 9 H 3.340083 3.147868 3.341254 2.107068 1.076315 10 H 2.408242 3.248521 3.463653 2.709620 2.120207 11 H 2.565735 3.408009 4.105484 3.378572 2.129515 12 H 1.074326 2.120207 2.709620 3.463653 3.248521 13 H 3.377688 2.127890 1.074154 2.563406 3.402597 14 H 2.714424 2.121825 1.074296 2.417278 3.256431 15 H 3.470987 3.256431 2.417278 1.074296 2.121825 16 H 4.100619 3.402597 2.563406 1.074154 2.127890 6 7 8 9 10 6 C 0.000000 7 H 2.565735 0.000000 8 H 3.340083 2.428046 0.000000 9 H 2.108433 3.731509 3.150187 0.000000 10 H 1.074326 2.971086 4.020089 3.048189 0.000000 11 H 1.074121 2.548658 3.731509 2.428046 1.808163 12 H 2.408242 1.808163 3.048189 4.020089 2.180715 13 H 4.100619 4.248575 2.423260 3.723840 4.438733 14 H 3.470987 3.767493 3.048052 4.026269 3.374377 15 H 2.714424 4.448911 4.026269 3.048052 2.568249 16 H 3.377688 4.951624 3.723840 2.423260 3.764035 11 12 13 14 15 11 H 0.000000 12 H 2.971086 0.000000 13 H 4.951624 3.764035 0.000000 14 H 4.448911 2.568249 1.808298 0.000000 15 H 3.767493 3.374377 2.974067 2.196767 0.000000 16 H 4.248575 4.438733 2.537880 2.974067 1.808298 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178058 1.207440 1.065122 2 6 0 -0.412984 0.000154 1.388905 3 6 0 0.178058 -1.207022 1.067278 4 6 0 0.178058 -1.207022 -1.067278 5 6 0 -0.412984 0.000154 -1.388905 6 6 0 0.178058 1.207440 -1.065122 7 1 0 -0.339145 2.125302 1.274329 8 1 0 -1.473073 -0.000529 1.575093 9 1 0 -1.473073 -0.000529 -1.575093 10 1 0 1.249520 1.281648 -1.090357 11 1 0 -0.339145 2.125302 -1.274329 12 1 0 1.249520 1.281648 1.090357 13 1 0 -0.345045 -2.123265 1.268940 14 1 0 1.248952 -1.286589 1.098384 15 1 0 1.248952 -1.286589 -1.098384 16 1 0 -0.345045 -2.123265 -1.268940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5308808 3.7726936 2.3838048 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9164467989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602771692 A.U. after 13 cycles Convg = 0.4861D-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 -0.000470907 -0.000244230 -0.000298786 2 6 -0.000805412 -0.000300923 0.000478795 3 6 -0.000354085 0.000990962 0.000024247 4 6 0.000917108 0.000431288 -0.000284383 5 6 0.000454449 -0.000855607 0.000172917 6 6 -0.000006602 -0.000448651 -0.000411513 7 1 -0.000119698 -0.000056130 -0.000123223 8 1 0.000580861 -0.000083359 -0.000142340 9 1 -0.000460211 0.000374998 0.000110419 10 1 0.000190372 -0.000052659 -0.000069731 11 1 -0.000015820 -0.000101865 -0.000148443 12 1 -0.000177586 0.000109343 0.000019604 13 1 -0.000312836 0.000117854 0.000288306 14 1 0.000463155 -0.000006724 0.000043893 15 1 -0.000263958 0.000313405 0.000220427 16 1 0.000381171 -0.000187700 0.000119810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990962 RMS 0.000370790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000897433 RMS 0.000238103 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21866 0.00601 0.01173 0.01420 0.01852 Eigenvalues --- 0.02059 0.04139 0.04873 0.05319 0.06180 Eigenvalues --- 0.06279 0.06466 0.06663 0.06681 0.07100 Eigenvalues --- 0.07851 0.07878 0.08248 0.08290 0.08702 Eigenvalues --- 0.09891 0.10223 0.14993 0.14997 0.15805 Eigenvalues --- 0.15949 0.19282 0.25745 0.36022 0.36031 Eigenvalues --- 0.36031 0.36052 0.36058 0.36058 0.36075 Eigenvalues --- 0.36168 0.36368 0.37371 0.39321 0.41079 Eigenvalues --- 0.41586 0.463401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.62455 -0.53215 -0.18468 -0.18468 0.17279 R5 D4 D42 D3 D39 1 0.17279 -0.13321 0.13321 -0.11053 0.11053 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06469 -0.18468 -0.00023 -0.21866 2 R2 -0.57875 0.62455 0.00000 0.00601 3 R3 0.00420 0.00002 -0.00018 0.01173 4 R4 0.00348 0.00000 0.00000 0.01420 5 R5 -0.06449 0.17279 0.00037 0.01852 6 R6 0.00000 -0.01786 0.00000 0.02059 7 R7 0.58051 -0.53215 0.00000 0.04139 8 R8 -0.00416 0.00259 -0.00032 0.04873 9 R9 -0.00344 -0.00022 0.00000 0.05319 10 R10 -0.06449 0.17279 -0.00006 0.06180 11 R11 -0.00344 -0.00022 0.00000 0.06279 12 R12 -0.00416 0.00259 0.00000 0.06466 13 R13 0.06469 -0.18468 0.00000 0.06663 14 R14 0.00000 -0.01786 -0.00019 0.06681 15 R15 0.00348 0.00000 0.00014 0.07100 16 R16 0.00420 0.00002 0.00012 0.07851 17 A1 0.10750 -0.10722 0.00000 0.07878 18 A2 -0.04655 0.03554 0.00014 0.08248 19 A3 -0.02069 0.03355 0.00000 0.08290 20 A4 0.04621 0.00266 0.00000 0.08702 21 A5 0.00966 -0.06490 0.00001 0.09891 22 A6 -0.01851 0.01915 0.00027 0.10223 23 A7 0.00016 0.04769 0.00011 0.14993 24 A8 -0.00984 -0.01911 0.00000 0.14997 25 A9 0.00989 -0.01959 0.00114 0.15805 26 A10 -0.10882 0.08761 0.00000 0.15949 27 A11 0.04579 -0.04318 0.00000 0.19282 28 A12 0.02084 -0.00629 0.00013 0.25745 29 A13 -0.04630 0.01548 0.00002 0.36022 30 A14 -0.00809 0.00017 0.00000 0.36031 31 A15 0.01842 -0.00398 0.00000 0.36031 32 A16 -0.10882 0.08761 -0.00004 0.36052 33 A17 -0.00809 0.00017 0.00000 0.36058 34 A18 -0.04630 0.01548 0.00000 0.36058 35 A19 0.02084 -0.00629 -0.00021 0.36075 36 A20 0.04579 -0.04318 -0.00010 0.36168 37 A21 0.01842 -0.00398 0.00000 0.36368 38 A22 0.00016 0.04769 0.00005 0.37371 39 A23 0.00989 -0.01959 0.00000 0.39321 40 A24 -0.00984 -0.01911 -0.00002 0.41079 41 A25 0.10750 -0.10722 0.00000 0.41586 42 A26 0.00966 -0.06490 -0.00176 0.46340 43 A27 0.04621 0.00266 0.000001000.00000 44 A28 -0.02069 0.03355 0.000001000.00000 45 A29 -0.04655 0.03554 0.000001000.00000 46 A30 -0.01851 0.01915 0.000001000.00000 47 D1 0.05576 -0.05522 0.000001000.00000 48 D2 0.05312 -0.07789 0.000001000.00000 49 D3 0.16695 -0.11053 0.000001000.00000 50 D4 0.16431 -0.13321 0.000001000.00000 51 D5 -0.01280 0.07453 0.000001000.00000 52 D6 -0.01544 0.05185 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00085 0.00184 0.000001000.00000 55 D9 0.01205 -0.00315 0.000001000.00000 56 D10 -0.01205 0.00315 0.000001000.00000 57 D11 -0.01120 0.00498 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00085 -0.00184 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01120 -0.00498 0.000001000.00000 62 D16 0.05316 -0.04293 0.000001000.00000 63 D17 0.16506 -0.10294 0.000001000.00000 64 D18 -0.01495 0.00788 0.000001000.00000 65 D19 0.05183 -0.02018 0.000001000.00000 66 D20 0.16372 -0.08019 0.000001000.00000 67 D21 -0.01628 0.03063 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00046 0.00870 0.000001000.00000 70 D24 0.01183 0.00656 0.000001000.00000 71 D25 -0.01183 -0.00656 0.000001000.00000 72 D26 -0.01137 0.00214 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00046 -0.00870 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01137 -0.00214 0.000001000.00000 77 D31 -0.05316 0.04293 0.000001000.00000 78 D32 -0.05183 0.02018 0.000001000.00000 79 D33 0.01495 -0.00788 0.000001000.00000 80 D34 0.01628 -0.03063 0.000001000.00000 81 D35 -0.16506 0.10294 0.000001000.00000 82 D36 -0.16372 0.08019 0.000001000.00000 83 D37 -0.05576 0.05522 0.000001000.00000 84 D38 0.01280 -0.07453 0.000001000.00000 85 D39 -0.16695 0.11053 0.000001000.00000 86 D40 -0.05312 0.07789 0.000001000.00000 87 D41 0.01544 -0.05185 0.000001000.00000 88 D42 -0.16431 0.13321 0.000001000.00000 RFO step: Lambda0=2.412377640D-07 Lambda=-2.95194039D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283170 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 ClnCor: largest displacement from symmetrization is 2.30D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61282 -0.00066 0.00000 -0.00101 -0.00101 2.61181 R2 4.02558 0.00053 0.00000 0.00620 0.00620 4.03178 R3 2.02980 -0.00011 0.00000 -0.00026 -0.00026 2.02953 R4 2.03018 -0.00003 0.00000 -0.00010 -0.00010 2.03008 R5 2.61169 -0.00090 0.00000 -0.00091 -0.00091 2.61077 R6 2.03394 0.00001 0.00000 0.00030 0.00030 2.03424 R7 4.03372 0.00081 0.00000 0.00477 0.00477 4.03849 R8 2.02986 -0.00011 0.00000 -0.00031 -0.00031 2.02954 R9 2.03013 -0.00004 0.00000 -0.00020 -0.00020 2.02993 R10 2.61169 -0.00090 0.00000 -0.00091 -0.00091 2.61077 R11 2.03013 -0.00004 0.00000 -0.00020 -0.00020 2.02993 R12 2.02986 -0.00011 0.00000 -0.00031 -0.00031 2.02954 R13 2.61282 -0.00066 0.00000 -0.00101 -0.00101 2.61181 R14 2.03394 0.00001 0.00000 0.00030 0.00030 2.03424 R15 2.03018 -0.00003 0.00000 -0.00010 -0.00010 2.03008 R16 2.02980 -0.00011 0.00000 -0.00026 -0.00026 2.02953 A1 1.80717 0.00011 0.00000 -0.00123 -0.00123 1.80594 A2 2.08829 -0.00012 0.00000 0.00008 0.00008 2.08837 A3 2.07276 -0.00002 0.00000 0.00028 0.00028 2.07303 A4 1.76682 0.00000 0.00000 -0.00209 -0.00209 1.76473 A5 1.59429 0.00011 0.00000 0.00126 0.00126 1.59555 A6 2.00053 0.00003 0.00000 0.00079 0.00079 2.00132 A7 2.12396 -0.00027 0.00000 -0.00211 -0.00211 2.12185 A8 2.05115 0.00006 0.00000 0.00017 0.00017 2.05132 A9 2.04982 0.00015 0.00000 0.00084 0.00084 2.05066 A10 1.80567 0.00008 0.00000 -0.00095 -0.00096 1.80471 A11 2.08645 -0.00004 0.00000 0.00072 0.00072 2.08717 A12 2.07631 -0.00006 0.00000 0.00004 0.00003 2.07634 A13 1.75966 0.00019 0.00000 -0.00071 -0.00071 1.75895 A14 1.59976 -0.00023 0.00000 -0.00179 -0.00179 1.59797 A15 2.00076 0.00007 0.00000 0.00100 0.00100 2.00176 A16 1.80567 0.00008 0.00000 -0.00095 -0.00096 1.80471 A17 1.59976 -0.00023 0.00000 -0.00179 -0.00179 1.59797 A18 1.75966 0.00019 0.00000 -0.00071 -0.00071 1.75895 A19 2.07631 -0.00006 0.00000 0.00004 0.00003 2.07634 A20 2.08645 -0.00004 0.00000 0.00072 0.00072 2.08717 A21 2.00076 0.00007 0.00000 0.00100 0.00100 2.00176 A22 2.12396 -0.00027 0.00000 -0.00211 -0.00211 2.12185 A23 2.04982 0.00015 0.00000 0.00084 0.00084 2.05066 A24 2.05115 0.00006 0.00000 0.00017 0.00017 2.05132 A25 1.80717 0.00011 0.00000 -0.00123 -0.00123 1.80594 A26 1.59429 0.00011 0.00000 0.00126 0.00126 1.59555 A27 1.76682 0.00000 0.00000 -0.00209 -0.00209 1.76473 A28 2.07276 -0.00002 0.00000 0.00028 0.00028 2.07303 A29 2.08829 -0.00012 0.00000 0.00008 0.00008 2.08837 A30 2.00053 0.00003 0.00000 0.00079 0.00079 2.00132 D1 1.12623 -0.00004 0.00000 0.00340 0.00340 1.12964 D2 -1.64600 0.00013 0.00000 0.00656 0.00656 -1.63944 D3 3.07350 -0.00003 0.00000 -0.00003 -0.00003 3.07347 D4 0.30127 0.00015 0.00000 0.00312 0.00312 0.30439 D5 -0.60501 -0.00023 0.00000 0.00254 0.00254 -0.60247 D6 2.90594 -0.00006 0.00000 0.00570 0.00570 2.91163 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09521 -0.00003 0.00000 -0.00045 -0.00045 -2.09566 D9 2.17319 -0.00009 0.00000 -0.00130 -0.00130 2.17189 D10 -2.17319 0.00009 0.00000 0.00130 0.00130 -2.17189 D11 2.01479 0.00006 0.00000 0.00085 0.00085 2.01564 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09521 0.00003 0.00000 0.00045 0.00045 2.09566 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01479 -0.00006 0.00000 -0.00085 -0.00085 -2.01564 D16 -1.12548 0.00006 0.00000 -0.00354 -0.00354 -1.12902 D17 -3.06189 -0.00021 0.00000 -0.00233 -0.00233 -3.06422 D18 0.61257 -0.00018 0.00000 -0.00623 -0.00623 0.60634 D19 1.64702 -0.00013 0.00000 -0.00682 -0.00682 1.64020 D20 -0.28939 -0.00040 0.00000 -0.00561 -0.00561 -0.29501 D21 -2.89812 -0.00037 0.00000 -0.00952 -0.00952 -2.90764 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10026 -0.00011 0.00000 -0.00066 -0.00065 2.09960 D24 -2.16753 -0.00006 0.00000 -0.00012 -0.00012 -2.16765 D25 2.16753 0.00006 0.00000 0.00012 0.00012 2.16765 D26 -2.01540 -0.00005 0.00000 -0.00054 -0.00054 -2.01593 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10026 0.00011 0.00000 0.00066 0.00065 -2.09960 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01540 0.00005 0.00000 0.00054 0.00054 2.01593 D31 1.12548 -0.00006 0.00000 0.00354 0.00354 1.12902 D32 -1.64702 0.00013 0.00000 0.00682 0.00682 -1.64020 D33 -0.61257 0.00018 0.00000 0.00623 0.00623 -0.60634 D34 2.89812 0.00037 0.00000 0.00952 0.00952 2.90764 D35 3.06189 0.00021 0.00000 0.00233 0.00233 3.06422 D36 0.28939 0.00040 0.00000 0.00561 0.00561 0.29501 D37 -1.12623 0.00004 0.00000 -0.00340 -0.00340 -1.12964 D38 0.60501 0.00023 0.00000 -0.00254 -0.00254 0.60247 D39 -3.07350 0.00003 0.00000 0.00003 0.00003 -3.07347 D40 1.64600 -0.00013 0.00000 -0.00656 -0.00656 1.63944 D41 -2.90594 0.00006 0.00000 -0.00570 -0.00570 -2.91163 D42 -0.30127 -0.00015 0.00000 -0.00312 -0.00312 -0.30439 Item Value Threshold Converged? Maximum Force 0.000897 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.012380 0.001800 NO RMS Displacement 0.002833 0.001200 NO Predicted change in Energy=-1.465275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842237 2.259641 1.908237 2 6 0 -1.589512 2.006762 0.773398 3 6 0 -1.894041 0.717830 0.380167 4 6 0 0.015292 -0.122800 -0.083395 5 6 0 0.892027 0.914203 0.170912 6 6 0 1.063923 1.420408 1.445446 7 1 0 -0.570184 3.269797 2.151156 8 1 0 -1.632800 2.778301 0.023969 9 1 0 1.169664 1.544448 -0.656433 10 1 0 1.000951 0.748749 2.281492 11 1 0 1.705823 2.267729 1.598570 12 1 0 -0.952720 1.608901 2.755819 13 1 0 -2.415218 0.554732 -0.544616 14 1 0 -2.072026 -0.027412 1.133046 15 1 0 -0.110548 -0.891001 0.656824 16 1 0 -0.146935 -0.443935 -1.095326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382110 0.000000 3 C 2.412151 1.381562 0.000000 4 C 3.221488 2.800808 2.137077 0.000000 5 C 2.799317 2.777537 2.800808 1.381562 0.000000 6 C 2.133526 2.799317 3.221488 2.412151 1.382110 7 H 1.073981 2.128967 3.376615 4.104353 3.407088 8 H 2.108190 1.076471 2.107289 3.338282 3.141848 9 H 3.337182 3.141848 3.338282 2.107289 1.076471 10 H 2.412355 3.250760 3.463664 2.706254 2.119856 11 H 2.566821 3.407088 4.104353 3.376615 2.128967 12 H 1.074274 2.119856 2.706254 3.463664 3.250760 13 H 3.376015 2.127755 1.073988 2.564986 3.402804 14 H 2.709966 2.121327 1.074193 2.417793 3.255450 15 H 3.468134 3.255450 2.417793 1.074193 2.121327 16 H 4.100508 3.402804 2.564986 1.073988 2.127755 6 7 8 9 10 6 C 0.000000 7 H 2.566821 0.000000 8 H 3.337182 2.428094 0.000000 9 H 2.108190 3.726454 3.136741 0.000000 10 H 1.074274 2.973404 4.018972 3.048443 0.000000 11 H 1.073981 2.547489 3.726454 2.428094 1.808460 12 H 2.412355 1.808460 3.048443 4.018972 2.186705 13 H 4.100508 4.247695 2.424815 3.720675 4.437876 14 H 3.468134 3.763464 3.048769 4.022628 3.371134 15 H 2.709966 4.444832 4.022628 3.048769 2.561983 16 H 3.376015 4.950817 3.720675 2.424815 3.760723 11 12 13 14 15 11 H 0.000000 12 H 2.973404 0.000000 13 H 4.950817 3.760723 0.000000 14 H 4.444832 2.561983 1.808652 0.000000 15 H 3.763464 3.371134 2.974073 2.195443 0.000000 16 H 4.247695 4.437876 2.538843 2.974073 1.808652 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178641 1.206245 1.066763 2 6 0 -0.414433 0.000092 1.388769 3 6 0 0.178641 -1.205906 1.068539 4 6 0 0.178641 -1.205906 -1.068539 5 6 0 -0.414433 0.000092 -1.388769 6 6 0 0.178641 1.206245 -1.066763 7 1 0 -0.338314 2.124587 1.273745 8 1 0 -1.475816 -0.000249 1.568371 9 1 0 -1.475816 -0.000249 -1.568371 10 1 0 1.250113 1.279078 -1.093352 11 1 0 -0.338314 2.124587 -1.273745 12 1 0 1.250113 1.279078 1.093352 13 1 0 -0.342747 -2.123103 1.269422 14 1 0 1.249673 -1.282901 1.097722 15 1 0 1.249673 -1.282901 -1.097722 16 1 0 -0.342747 -2.123103 -1.269422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356162 3.7680827 2.3845598 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9333087478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602791091 A.U. after 10 cycles Convg = 0.9577D-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 0.000027321 0.000068999 -0.000103349 2 6 -0.000481980 -0.000453638 0.000329120 3 6 -0.000320167 0.000721536 -0.000370493 4 6 0.000554506 0.000336439 -0.000582852 5 6 0.000096188 -0.000708191 0.000188748 6 6 -0.000007855 0.000084486 -0.000094809 7 1 -0.000086225 0.000012351 -0.000014887 8 1 0.000254485 -0.000133457 0.000035642 9 1 -0.000231773 0.000080630 0.000153700 10 1 0.000161987 -0.000031867 -0.000012384 11 1 0.000054339 -0.000049535 -0.000049014 12 1 -0.000123814 0.000093963 0.000057005 13 1 -0.000327293 0.000034843 0.000191039 14 1 0.000231379 0.000019198 0.000076537 15 1 -0.000094845 0.000162826 0.000155740 16 1 0.000293747 -0.000238585 0.000040259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721536 RMS 0.000261935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000690152 RMS 0.000145566 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21914 0.00600 0.01414 0.01422 0.01559 Eigenvalues --- 0.02062 0.04143 0.04780 0.05318 0.06241 Eigenvalues --- 0.06282 0.06464 0.06653 0.06703 0.07149 Eigenvalues --- 0.07836 0.07882 0.08263 0.08287 0.08697 Eigenvalues --- 0.09885 0.10270 0.14975 0.14977 0.15815 Eigenvalues --- 0.15933 0.19260 0.25718 0.36020 0.36031 Eigenvalues --- 0.36031 0.36052 0.36058 0.36058 0.36076 Eigenvalues --- 0.36176 0.36368 0.37360 0.39326 0.41091 Eigenvalues --- 0.41579 0.464271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.60406 -0.55427 -0.18312 -0.18312 0.17550 R5 D4 D42 D3 D39 1 0.17550 -0.13403 0.13403 -0.11191 0.11191 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06471 -0.18312 -0.00033 -0.21914 2 R2 -0.57876 0.60406 0.00000 0.00600 3 R3 0.00420 0.00043 -0.00013 0.01414 4 R4 0.00348 0.00015 0.00000 0.01422 5 R5 -0.06454 0.17550 0.00033 0.01559 6 R6 0.00000 -0.01772 0.00000 0.02062 7 R7 0.58020 -0.55427 0.00000 0.04143 8 R8 -0.00417 0.00311 -0.00015 0.04780 9 R9 -0.00345 0.00015 0.00000 0.05318 10 R10 -0.06454 0.17550 -0.00004 0.06241 11 R11 -0.00345 0.00015 0.00000 0.06282 12 R12 -0.00417 0.00311 0.00000 0.06464 13 R13 0.06471 -0.18312 0.00000 0.06653 14 R14 0.00000 -0.01772 0.00001 0.06703 15 R15 0.00348 0.00015 -0.00003 0.07149 16 R16 0.00420 0.00043 0.00008 0.07836 17 A1 0.10763 -0.10398 0.00000 0.07882 18 A2 -0.04625 0.03462 -0.00002 0.08263 19 A3 -0.02065 0.03216 0.00000 0.08287 20 A4 0.04610 0.00578 0.00000 0.08697 21 A5 0.00963 -0.06299 0.00001 0.09885 22 A6 -0.01845 0.01671 0.00003 0.10270 23 A7 0.00013 0.04751 0.00002 0.14975 24 A8 -0.00987 -0.01864 0.00000 0.14977 25 A9 0.00992 -0.01993 0.00056 0.15815 26 A10 -0.10871 0.09124 0.00000 0.15933 27 A11 0.04558 -0.04457 0.00000 0.19260 28 A12 0.02058 -0.00805 0.00076 0.25718 29 A13 -0.04612 0.01784 0.00000 0.36020 30 A14 -0.00832 0.00699 0.00000 0.36031 31 A15 0.01825 -0.00697 0.00000 0.36031 32 A16 -0.10871 0.09124 0.00000 0.36052 33 A17 -0.00832 0.00699 0.00000 0.36058 34 A18 -0.04612 0.01784 0.00000 0.36058 35 A19 0.02058 -0.00805 -0.00003 0.36076 36 A20 0.04558 -0.04457 -0.00001 0.36176 37 A21 0.01825 -0.00697 0.00000 0.36368 38 A22 0.00013 0.04751 -0.00025 0.37360 39 A23 0.00992 -0.01993 0.00000 0.39326 40 A24 -0.00987 -0.01864 0.00040 0.41091 41 A25 0.10763 -0.10398 0.00000 0.41579 42 A26 0.00963 -0.06299 -0.00069 0.46427 43 A27 0.04610 0.00578 0.000001000.00000 44 A28 -0.02065 0.03216 0.000001000.00000 45 A29 -0.04625 0.03462 0.000001000.00000 46 A30 -0.01845 0.01671 0.000001000.00000 47 D1 0.05575 -0.06241 0.000001000.00000 48 D2 0.05319 -0.08453 0.000001000.00000 49 D3 0.16692 -0.11191 0.000001000.00000 50 D4 0.16436 -0.13403 0.000001000.00000 51 D5 -0.01292 0.06367 0.000001000.00000 52 D6 -0.01548 0.04155 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00070 0.00224 0.000001000.00000 55 D9 0.01184 -0.00116 0.000001000.00000 56 D10 -0.01184 0.00116 0.000001000.00000 57 D11 -0.01114 0.00340 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00070 -0.00224 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01114 -0.00340 0.000001000.00000 62 D16 0.05363 -0.03633 0.000001000.00000 63 D17 0.16538 -0.10122 0.000001000.00000 64 D18 -0.01472 0.02412 0.000001000.00000 65 D19 0.05216 -0.01396 0.000001000.00000 66 D20 0.16391 -0.07886 0.000001000.00000 67 D21 -0.01619 0.04648 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00046 0.00923 0.000001000.00000 70 D24 0.01173 0.00581 0.000001000.00000 71 D25 -0.01173 -0.00581 0.000001000.00000 72 D26 -0.01127 0.00342 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00046 -0.00923 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01127 -0.00342 0.000001000.00000 77 D31 -0.05363 0.03633 0.000001000.00000 78 D32 -0.05216 0.01396 0.000001000.00000 79 D33 0.01472 -0.02412 0.000001000.00000 80 D34 0.01619 -0.04648 0.000001000.00000 81 D35 -0.16538 0.10122 0.000001000.00000 82 D36 -0.16391 0.07886 0.000001000.00000 83 D37 -0.05575 0.06241 0.000001000.00000 84 D38 0.01292 -0.06367 0.000001000.00000 85 D39 -0.16692 0.11191 0.000001000.00000 86 D40 -0.05319 0.08453 0.000001000.00000 87 D41 0.01548 -0.04155 0.000001000.00000 88 D42 -0.16436 0.13403 0.000001000.00000 RFO step: Lambda0=5.075295872D-07 Lambda=-1.46551529D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179857 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 ClnCor: largest displacement from symmetrization is 1.68D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61181 -0.00006 0.00000 -0.00060 -0.00060 2.61121 R2 4.03178 0.00023 0.00000 0.00845 0.00845 4.04023 R3 2.02953 -0.00001 0.00000 -0.00010 -0.00010 2.02943 R4 2.03008 0.00000 0.00000 0.00000 0.00000 2.03008 R5 2.61077 -0.00044 0.00000 -0.00069 -0.00069 2.61008 R6 2.03424 -0.00013 0.00000 -0.00020 -0.00020 2.03403 R7 4.03849 0.00069 0.00000 0.00791 0.00791 4.04640 R8 2.02954 -0.00001 0.00000 -0.00010 -0.00010 2.02944 R9 2.02993 0.00000 0.00000 -0.00004 -0.00004 2.02989 R10 2.61077 -0.00044 0.00000 -0.00069 -0.00069 2.61008 R11 2.02993 0.00000 0.00000 -0.00004 -0.00004 2.02989 R12 2.02954 -0.00001 0.00000 -0.00010 -0.00010 2.02944 R13 2.61181 -0.00006 0.00000 -0.00060 -0.00060 2.61121 R14 2.03424 -0.00013 0.00000 -0.00020 -0.00020 2.03403 R15 2.03008 0.00000 0.00000 0.00000 0.00000 2.03008 R16 2.02953 -0.00001 0.00000 -0.00010 -0.00010 2.02943 A1 1.80594 0.00001 0.00000 -0.00182 -0.00182 1.80412 A2 2.08837 -0.00006 0.00000 0.00030 0.00029 2.08866 A3 2.07303 0.00000 0.00000 0.00082 0.00082 2.07386 A4 1.76473 0.00008 0.00000 -0.00132 -0.00132 1.76342 A5 1.59555 0.00006 0.00000 -0.00048 -0.00048 1.59507 A6 2.00132 -0.00001 0.00000 0.00080 0.00080 2.00212 A7 2.12185 0.00027 0.00000 0.00142 0.00142 2.12327 A8 2.05132 -0.00015 0.00000 -0.00078 -0.00078 2.05054 A9 2.05066 -0.00014 0.00000 -0.00054 -0.00054 2.05012 A10 1.80471 -0.00005 0.00000 -0.00171 -0.00171 1.80300 A11 2.08717 0.00002 0.00000 0.00117 0.00117 2.08834 A12 2.07634 -0.00008 0.00000 -0.00036 -0.00037 2.07598 A13 1.75895 0.00026 0.00000 0.00092 0.00092 1.75987 A14 1.59797 -0.00012 0.00000 -0.00263 -0.00263 1.59533 A15 2.00176 0.00002 0.00000 0.00089 0.00089 2.00265 A16 1.80471 -0.00005 0.00000 -0.00171 -0.00171 1.80300 A17 1.59797 -0.00012 0.00000 -0.00263 -0.00263 1.59533 A18 1.75895 0.00026 0.00000 0.00092 0.00092 1.75987 A19 2.07634 -0.00008 0.00000 -0.00036 -0.00037 2.07598 A20 2.08717 0.00002 0.00000 0.00117 0.00117 2.08834 A21 2.00176 0.00002 0.00000 0.00089 0.00089 2.00265 A22 2.12185 0.00027 0.00000 0.00142 0.00142 2.12327 A23 2.05066 -0.00014 0.00000 -0.00054 -0.00054 2.05012 A24 2.05132 -0.00015 0.00000 -0.00078 -0.00078 2.05054 A25 1.80594 0.00001 0.00000 -0.00182 -0.00182 1.80412 A26 1.59555 0.00006 0.00000 -0.00048 -0.00048 1.59507 A27 1.76473 0.00008 0.00000 -0.00132 -0.00132 1.76342 A28 2.07303 0.00000 0.00000 0.00082 0.00082 2.07386 A29 2.08837 -0.00006 0.00000 0.00030 0.00029 2.08866 A30 2.00132 -0.00001 0.00000 0.00080 0.00080 2.00212 D1 1.12964 -0.00009 0.00000 0.00287 0.00287 1.13251 D2 -1.63944 0.00000 0.00000 0.00268 0.00268 -1.63676 D3 3.07347 -0.00002 0.00000 0.00009 0.00009 3.07356 D4 0.30439 0.00008 0.00000 -0.00010 -0.00010 0.30429 D5 -0.60247 -0.00017 0.00000 0.00426 0.00426 -0.59821 D6 2.91163 -0.00007 0.00000 0.00407 0.00407 2.91570 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09566 -0.00001 0.00000 -0.00041 -0.00041 -2.09607 D9 2.17189 -0.00003 0.00000 -0.00097 -0.00096 2.17093 D10 -2.17189 0.00003 0.00000 0.00097 0.00096 -2.17093 D11 2.01564 0.00001 0.00000 0.00055 0.00055 2.01619 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09566 0.00001 0.00000 0.00041 0.00041 2.09607 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01564 -0.00001 0.00000 -0.00055 -0.00055 -2.01619 D16 -1.12902 0.00012 0.00000 -0.00293 -0.00293 -1.13195 D17 -3.06422 -0.00017 0.00000 -0.00343 -0.00343 -3.06765 D18 0.60634 -0.00008 0.00000 -0.00721 -0.00721 0.59913 D19 1.64020 0.00002 0.00000 -0.00279 -0.00279 1.63741 D20 -0.29501 -0.00027 0.00000 -0.00329 -0.00329 -0.29829 D21 -2.90764 -0.00017 0.00000 -0.00707 -0.00707 -2.91470 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09960 -0.00013 0.00000 -0.00144 -0.00143 2.09817 D24 -2.16765 -0.00011 0.00000 -0.00100 -0.00100 -2.16865 D25 2.16765 0.00011 0.00000 0.00100 0.00100 2.16865 D26 -2.01593 -0.00002 0.00000 -0.00043 -0.00043 -2.01636 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09960 0.00013 0.00000 0.00144 0.00143 -2.09817 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01593 0.00002 0.00000 0.00043 0.00043 2.01636 D31 1.12902 -0.00012 0.00000 0.00293 0.00293 1.13195 D32 -1.64020 -0.00002 0.00000 0.00279 0.00279 -1.63741 D33 -0.60634 0.00008 0.00000 0.00721 0.00721 -0.59913 D34 2.90764 0.00017 0.00000 0.00707 0.00707 2.91470 D35 3.06422 0.00017 0.00000 0.00343 0.00343 3.06765 D36 0.29501 0.00027 0.00000 0.00329 0.00329 0.29829 D37 -1.12964 0.00009 0.00000 -0.00287 -0.00287 -1.13251 D38 0.60247 0.00017 0.00000 -0.00426 -0.00426 0.59821 D39 -3.07347 0.00002 0.00000 -0.00009 -0.00009 -3.07356 D40 1.63944 0.00000 0.00000 -0.00268 -0.00268 1.63676 D41 -2.91163 0.00007 0.00000 -0.00407 -0.00407 -2.91570 D42 -0.30439 -0.00008 0.00000 0.00010 0.00010 -0.30429 Item Value Threshold Converged? Maximum Force 0.000690 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.006855 0.001800 NO RMS Displacement 0.001799 0.001200 NO Predicted change in Energy=-7.071373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844305 2.260178 1.909053 2 6 0 -1.589275 2.006668 0.773225 3 6 0 -1.896048 0.718627 0.380105 4 6 0 0.017025 -0.123650 -0.084365 5 6 0 0.891753 0.914335 0.170863 6 6 0 1.065850 1.419186 1.445292 7 1 0 -0.570981 3.270138 2.151112 8 1 0 -1.629172 2.777449 0.022983 9 1 0 1.166519 1.546577 -0.655775 10 1 0 1.002431 0.747753 2.281484 11 1 0 1.706522 2.267412 1.598163 12 1 0 -0.954306 1.609255 2.756555 13 1 0 -2.418240 0.555285 -0.544000 14 1 0 -2.070987 -0.027034 1.133254 15 1 0 -0.110821 -0.890045 0.657351 16 1 0 -0.144506 -0.445782 -1.096034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381794 0.000000 3 C 2.412514 1.381196 0.000000 4 C 3.224630 2.802484 2.141264 0.000000 5 C 2.801160 2.776964 2.802484 1.381196 0.000000 6 C 2.137997 2.801160 3.224630 2.412514 1.381794 7 H 1.073926 2.128815 3.376755 4.106203 3.407460 8 H 2.107332 1.076363 2.106538 3.337344 3.138172 9 H 3.336313 3.138172 3.337344 2.106538 1.076363 10 H 2.415899 3.252177 3.466593 2.706956 2.120076 11 H 2.569712 3.407460 4.106203 3.376755 2.128815 12 H 1.074273 2.120076 2.706956 3.466593 3.252177 13 H 3.376597 2.128092 1.073935 2.569578 3.405289 14 H 2.708866 2.120757 1.074174 2.419034 3.254259 15 H 3.468237 3.254259 2.419034 1.074174 2.120757 16 H 4.103960 3.405289 2.569578 1.073935 2.128092 6 7 8 9 10 6 C 0.000000 7 H 2.569712 0.000000 8 H 3.336313 2.427230 0.000000 9 H 2.107332 3.724001 3.129161 0.000000 10 H 1.074273 2.975743 4.018187 3.048367 0.000000 11 H 1.073926 2.549163 3.724001 2.427230 1.808877 12 H 2.415899 1.808877 3.048367 4.018187 2.190136 13 H 4.103960 4.248108 2.425306 3.720974 4.440878 14 H 3.468237 3.762632 3.048447 4.019742 3.371146 15 H 2.708866 4.444120 4.019742 3.048447 2.561157 16 H 3.376597 4.953171 3.720974 2.425306 3.761332 11 12 13 14 15 11 H 0.000000 12 H 2.975743 0.000000 13 H 4.953171 3.761332 0.000000 14 H 4.444120 2.561157 1.809105 0.000000 15 H 3.762632 3.371146 2.975971 2.193975 0.000000 16 H 4.248108 4.440878 2.544944 2.975971 1.809105 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178697 1.206377 1.068998 2 6 0 -0.414534 -0.000006 1.388482 3 6 0 0.178697 -1.206136 1.070632 4 6 0 0.178697 -1.206136 -1.070632 5 6 0 -0.414534 -0.000006 -1.388482 6 6 0 0.178697 1.206377 -1.068998 7 1 0 -0.339224 2.124425 1.274581 8 1 0 -1.476394 -0.000237 1.564580 9 1 0 -1.476394 -0.000237 -1.564580 10 1 0 1.250153 1.279622 -1.095068 11 1 0 -0.339224 2.124425 -1.274581 12 1 0 1.250153 1.279622 1.095068 13 1 0 -0.341597 -2.123682 1.272472 14 1 0 1.249897 -1.281534 1.096987 15 1 0 1.249897 -1.281534 -1.096987 16 1 0 -0.341597 -2.123682 -1.272472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344868 3.7621732 2.3820465 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8698905846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602799370 A.U. after 10 cycles Convg = 0.8029D-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 0.000424506 -0.000149432 -0.000129306 2 6 -0.000489098 -0.000309553 0.000161449 3 6 -0.000033057 0.000471068 -0.000189849 4 6 0.000277232 0.000334456 -0.000265183 5 6 0.000136719 -0.000585084 0.000009508 6 6 -0.000408342 0.000217250 0.000072899 7 1 -0.000096240 0.000010167 0.000012054 8 1 0.000055462 -0.000007308 0.000024552 9 1 -0.000028700 0.000029746 0.000044986 10 1 0.000196787 -0.000020970 -0.000027846 11 1 0.000069220 -0.000062681 -0.000028117 12 1 -0.000142904 0.000128587 0.000054627 13 1 -0.000209703 0.000033316 0.000142866 14 1 0.000029460 0.000026373 0.000035670 15 1 0.000014792 0.000032831 0.000039232 16 1 0.000203866 -0.000148768 0.000042457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585084 RMS 0.000200095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000518664 RMS 0.000100700 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21862 0.00600 0.01426 0.01601 0.01960 Eigenvalues --- 0.02062 0.04132 0.04997 0.05313 0.06288 Eigenvalues --- 0.06291 0.06460 0.06642 0.06691 0.07220 Eigenvalues --- 0.07800 0.07880 0.08238 0.08284 0.08698 Eigenvalues --- 0.09873 0.10288 0.14473 0.14980 0.14980 Eigenvalues --- 0.15904 0.19254 0.23855 0.36018 0.36031 Eigenvalues --- 0.36031 0.36052 0.36058 0.36058 0.36075 Eigenvalues --- 0.36184 0.36368 0.37184 0.39330 0.40661 Eigenvalues --- 0.41582 0.462291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.60649 -0.55717 0.18097 0.18097 -0.17907 R10 D4 D42 D3 D39 1 -0.17907 0.12607 -0.12607 0.11368 -0.11368 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06470 0.18097 0.00045 -0.21862 2 R2 -0.57890 -0.55717 0.00000 0.00600 3 R3 0.00419 -0.00087 0.00000 0.01426 4 R4 0.00347 -0.00030 0.00005 0.01601 5 R5 -0.06457 -0.17907 0.00008 0.01960 6 R6 0.00000 0.01751 0.00000 0.02062 7 R7 0.57999 0.60649 0.00000 0.04132 8 R8 -0.00417 -0.00359 -0.00006 0.04997 9 R9 -0.00345 -0.00024 0.00000 0.05313 10 R10 -0.06457 -0.17907 0.00002 0.06288 11 R11 -0.00345 -0.00024 0.00000 0.06291 12 R12 -0.00417 -0.00359 0.00000 0.06460 13 R13 0.06470 0.18097 0.00000 0.06642 14 R14 0.00000 0.01751 -0.00006 0.06691 15 R15 0.00347 -0.00030 0.00002 0.07220 16 R16 0.00419 -0.00087 0.00009 0.07800 17 A1 0.10777 0.09878 0.00000 0.07880 18 A2 -0.04594 -0.03413 -0.00003 0.08238 19 A3 -0.02044 -0.02802 0.00000 0.08284 20 A4 0.04608 -0.00802 0.00000 0.08698 21 A5 0.00944 0.05563 0.00000 0.09873 22 A6 -0.01829 -0.01304 0.00006 0.10288 23 A7 0.00009 -0.04003 0.00058 0.14473 24 A8 -0.00989 0.01647 0.00001 0.14980 25 A9 0.00993 0.01801 0.00000 0.14980 26 A10 -0.10860 -0.09757 0.00000 0.15904 27 A11 0.04548 0.04601 0.00000 0.19254 28 A12 0.02023 0.00967 0.00032 0.23855 29 A13 -0.04602 -0.01525 0.00000 0.36018 30 A14 -0.00847 -0.01633 0.00000 0.36031 31 A15 0.01808 0.01010 0.00000 0.36031 32 A16 -0.10860 -0.09757 -0.00003 0.36052 33 A17 -0.00847 -0.01633 0.00000 0.36058 34 A18 -0.04602 -0.01525 0.00000 0.36058 35 A19 0.02023 0.00967 -0.00004 0.36075 36 A20 0.04548 0.04601 -0.00003 0.36184 37 A21 0.01808 0.01010 0.00000 0.36368 38 A22 0.00009 -0.04003 -0.00007 0.37184 39 A23 0.00993 0.01801 0.00000 0.39330 40 A24 -0.00989 0.01647 0.00027 0.40661 41 A25 0.10777 0.09878 0.00000 0.41582 42 A26 0.00944 0.05563 -0.00037 0.46229 43 A27 0.04608 -0.00802 0.000001000.00000 44 A28 -0.02044 -0.02802 0.000001000.00000 45 A29 -0.04594 -0.03413 0.000001000.00000 46 A30 -0.01829 -0.01304 0.000001000.00000 47 D1 0.05550 0.07043 0.000001000.00000 48 D2 0.05307 0.08283 0.000001000.00000 49 D3 0.16682 0.11368 0.000001000.00000 50 D4 0.16439 0.12607 0.000001000.00000 51 D5 -0.01318 -0.04527 0.000001000.00000 52 D6 -0.01561 -0.03287 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00068 -0.00327 0.000001000.00000 55 D9 0.01176 -0.00160 0.000001000.00000 56 D10 -0.01176 0.00160 0.000001000.00000 57 D11 -0.01108 -0.00167 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00068 0.00327 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01108 0.00167 0.000001000.00000 62 D16 0.05386 0.02884 0.000001000.00000 63 D17 0.16566 0.09442 0.000001000.00000 64 D18 -0.01455 -0.04579 0.000001000.00000 65 D19 0.05226 0.01614 0.000001000.00000 66 D20 0.16406 0.08172 0.000001000.00000 67 D21 -0.01615 -0.05849 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00058 -0.01085 0.000001000.00000 70 D24 0.01176 -0.00596 0.000001000.00000 71 D25 -0.01176 0.00596 0.000001000.00000 72 D26 -0.01118 -0.00489 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00058 0.01085 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01118 0.00489 0.000001000.00000 77 D31 -0.05386 -0.02884 0.000001000.00000 78 D32 -0.05226 -0.01614 0.000001000.00000 79 D33 0.01455 0.04579 0.000001000.00000 80 D34 0.01615 0.05849 0.000001000.00000 81 D35 -0.16566 -0.09442 0.000001000.00000 82 D36 -0.16406 -0.08172 0.000001000.00000 83 D37 -0.05550 -0.07043 0.000001000.00000 84 D38 0.01318 0.04527 0.000001000.00000 85 D39 -0.16682 -0.11368 0.000001000.00000 86 D40 -0.05307 -0.08283 0.000001000.00000 87 D41 0.01561 0.03287 0.000001000.00000 88 D42 -0.16439 -0.12607 0.000001000.00000 RFO step: Lambda0=9.210678588D-07 Lambda=-4.08428340D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104820 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61121 0.00005 0.00000 -0.00047 -0.00047 2.61074 R2 4.04023 0.00000 0.00000 0.00382 0.00382 4.04405 R3 2.02943 -0.00001 0.00000 -0.00005 -0.00005 2.02938 R4 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R5 2.61008 -0.00033 0.00000 -0.00012 -0.00012 2.60996 R6 2.03403 -0.00002 0.00000 0.00008 0.00008 2.03411 R7 4.04640 0.00052 0.00000 0.00216 0.00216 4.04857 R8 2.02944 -0.00003 0.00000 -0.00008 -0.00008 2.02936 R9 2.02989 0.00000 0.00000 0.00004 0.00004 2.02994 R10 2.61008 -0.00033 0.00000 -0.00012 -0.00012 2.60996 R11 2.02989 0.00000 0.00000 0.00004 0.00004 2.02994 R12 2.02944 -0.00003 0.00000 -0.00008 -0.00008 2.02936 R13 2.61121 0.00005 0.00000 -0.00047 -0.00047 2.61074 R14 2.03403 -0.00002 0.00000 0.00008 0.00008 2.03411 R15 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R16 2.02943 -0.00001 0.00000 -0.00005 -0.00005 2.02938 A1 1.80412 0.00007 0.00000 -0.00015 -0.00015 1.80397 A2 2.08866 -0.00006 0.00000 -0.00030 -0.00030 2.08836 A3 2.07386 -0.00001 0.00000 0.00040 0.00040 2.07426 A4 1.76342 0.00007 0.00000 0.00010 0.00010 1.76351 A5 1.59507 0.00005 0.00000 -0.00008 -0.00008 1.59498 A6 2.00212 -0.00002 0.00000 -0.00001 -0.00001 2.00211 A7 2.12327 0.00007 0.00000 0.00030 0.00030 2.12357 A8 2.05054 -0.00006 0.00000 -0.00013 -0.00013 2.05041 A9 2.05012 -0.00003 0.00000 0.00019 0.00019 2.05031 A10 1.80300 0.00000 0.00000 0.00014 0.00014 1.80315 A11 2.08834 -0.00002 0.00000 0.00001 0.00001 2.08835 A12 2.07598 -0.00005 0.00000 -0.00035 -0.00035 2.07562 A13 1.75987 0.00019 0.00000 0.00158 0.00158 1.76144 A14 1.59533 -0.00006 0.00000 -0.00088 -0.00088 1.59446 A15 2.00265 -0.00001 0.00000 -0.00011 -0.00011 2.00253 A16 1.80300 0.00000 0.00000 0.00014 0.00014 1.80315 A17 1.59533 -0.00006 0.00000 -0.00088 -0.00088 1.59446 A18 1.75987 0.00019 0.00000 0.00158 0.00158 1.76144 A19 2.07598 -0.00005 0.00000 -0.00035 -0.00035 2.07562 A20 2.08834 -0.00002 0.00000 0.00001 0.00001 2.08835 A21 2.00265 -0.00001 0.00000 -0.00011 -0.00011 2.00253 A22 2.12327 0.00007 0.00000 0.00030 0.00030 2.12357 A23 2.05012 -0.00003 0.00000 0.00019 0.00019 2.05031 A24 2.05054 -0.00006 0.00000 -0.00013 -0.00013 2.05041 A25 1.80412 0.00007 0.00000 -0.00015 -0.00015 1.80397 A26 1.59507 0.00005 0.00000 -0.00008 -0.00008 1.59498 A27 1.76342 0.00007 0.00000 0.00010 0.00010 1.76351 A28 2.07386 -0.00001 0.00000 0.00040 0.00040 2.07426 A29 2.08866 -0.00006 0.00000 -0.00030 -0.00030 2.08836 A30 2.00212 -0.00002 0.00000 -0.00001 -0.00001 2.00211 D1 1.13251 -0.00009 0.00000 -0.00023 -0.00023 1.13227 D2 -1.63676 -0.00003 0.00000 -0.00136 -0.00136 -1.63812 D3 3.07356 0.00002 0.00000 -0.00036 -0.00036 3.07319 D4 0.30429 0.00008 0.00000 -0.00149 -0.00149 0.30280 D5 -0.59821 -0.00018 0.00000 -0.00018 -0.00018 -0.59839 D6 2.91570 -0.00012 0.00000 -0.00130 -0.00130 2.91440 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09607 -0.00001 0.00000 -0.00037 -0.00037 -2.09644 D9 2.17093 -0.00001 0.00000 -0.00035 -0.00035 2.17057 D10 -2.17093 0.00001 0.00000 0.00035 0.00035 -2.17057 D11 2.01619 0.00000 0.00000 -0.00002 -0.00002 2.01617 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09607 0.00001 0.00000 0.00037 0.00037 2.09644 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01619 0.00000 0.00000 0.00002 0.00002 -2.01617 D16 -1.13195 0.00013 0.00000 0.00009 0.00008 -1.13186 D17 -3.06765 -0.00010 0.00000 -0.00198 -0.00198 -3.06962 D18 0.59913 0.00005 0.00000 -0.00099 -0.00099 0.59814 D19 1.63741 0.00006 0.00000 0.00114 0.00114 1.63855 D20 -0.29829 -0.00017 0.00000 -0.00092 -0.00092 -0.29921 D21 -2.91470 -0.00002 0.00000 0.00007 0.00007 -2.91464 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09817 -0.00007 0.00000 -0.00060 -0.00060 2.09757 D24 -2.16865 -0.00006 0.00000 -0.00072 -0.00072 -2.16937 D25 2.16865 0.00006 0.00000 0.00072 0.00072 2.16937 D26 -2.01636 0.00000 0.00000 0.00012 0.00013 -2.01624 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09817 0.00007 0.00000 0.00060 0.00060 -2.09757 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01636 0.00000 0.00000 -0.00012 -0.00013 2.01624 D31 1.13195 -0.00013 0.00000 -0.00009 -0.00008 1.13186 D32 -1.63741 -0.00006 0.00000 -0.00114 -0.00114 -1.63855 D33 -0.59913 -0.00005 0.00000 0.00099 0.00099 -0.59814 D34 2.91470 0.00002 0.00000 -0.00007 -0.00007 2.91464 D35 3.06765 0.00010 0.00000 0.00198 0.00198 3.06962 D36 0.29829 0.00017 0.00000 0.00092 0.00092 0.29921 D37 -1.13251 0.00009 0.00000 0.00023 0.00023 -1.13227 D38 0.59821 0.00018 0.00000 0.00018 0.00018 0.59839 D39 -3.07356 -0.00002 0.00000 0.00036 0.00036 -3.07319 D40 1.63676 0.00003 0.00000 0.00136 0.00136 1.63812 D41 -2.91570 0.00012 0.00000 0.00130 0.00130 -2.91440 D42 -0.30429 -0.00008 0.00000 0.00149 0.00149 -0.30280 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.003795 0.001800 NO RMS Displacement 0.001048 0.001200 YES Predicted change in Energy=-1.581703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845297 2.260404 1.909217 2 6 0 -1.589964 2.006860 0.773501 3 6 0 -1.896574 0.718988 0.379921 4 6 0 0.017521 -0.123740 -0.084797 5 6 0 0.892406 0.913936 0.170814 6 6 0 1.066664 1.418617 1.445017 7 1 0 -0.572122 3.270456 2.150943 8 1 0 -1.630767 2.778230 0.023851 9 1 0 1.168355 1.545848 -0.655740 10 1 0 1.003337 0.747493 2.281436 11 1 0 1.707360 2.266859 1.597514 12 1 0 -0.955048 1.609720 2.756907 13 1 0 -2.420248 0.556032 -0.543365 14 1 0 -2.070567 -0.026922 1.133077 15 1 0 -0.111061 -0.889642 0.657334 16 1 0 -0.142537 -0.446786 -1.096364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381544 0.000000 3 C 2.412446 1.381134 0.000000 4 C 3.225630 2.803594 2.142409 0.000000 5 C 2.802612 2.778466 2.803594 1.381134 0.000000 6 C 2.140020 2.802612 3.225630 2.412446 1.381544 7 H 1.073900 2.128385 3.376490 4.106919 3.408657 8 H 2.107062 1.076407 2.106636 3.339174 3.140635 9 H 3.338322 3.140635 3.339174 2.106636 1.076407 10 H 2.417622 3.253472 3.467860 2.707385 2.120079 11 H 2.571626 3.408657 4.106919 3.376490 2.128385 12 H 1.074251 2.120079 2.707385 3.467860 3.253472 13 H 3.376465 2.128007 1.073893 2.571983 3.407613 14 H 2.708420 2.120505 1.074197 2.419236 3.254285 15 H 3.468300 3.254285 2.419236 1.074197 2.120505 16 H 4.105639 3.407613 2.571983 1.073893 2.128007 6 7 8 9 10 6 C 0.000000 7 H 2.571626 0.000000 8 H 3.338322 2.426425 0.000000 9 H 2.107062 3.725722 3.133000 0.000000 10 H 1.074251 2.977321 4.019836 3.048213 0.000000 11 H 1.073900 2.551378 3.725722 2.426425 1.808831 12 H 2.417622 1.808831 3.048213 4.019836 2.191981 13 H 4.105639 4.247702 2.425526 3.724304 4.442644 14 H 3.468300 3.762192 3.048390 4.020458 3.371547 15 H 2.708420 4.444082 4.020458 3.048390 2.561211 16 H 3.376465 4.954538 3.724304 2.425526 3.761497 11 12 13 14 15 11 H 0.000000 12 H 2.977321 0.000000 13 H 4.954538 3.761497 0.000000 14 H 4.444082 2.561211 1.809025 0.000000 15 H 3.762192 3.371547 2.977246 2.193235 0.000000 16 H 4.247702 4.442644 2.549396 2.977246 1.809025 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178597 1.206288 1.070010 2 6 0 -0.414362 -0.000011 1.389233 3 6 0 0.178597 -1.206157 1.071204 4 6 0 0.178597 -1.206157 -1.071204 5 6 0 -0.414362 -0.000011 -1.389233 6 6 0 0.178597 1.206288 -1.070010 7 1 0 -0.339766 2.124034 1.275689 8 1 0 -1.476071 -0.000060 1.566500 9 1 0 -1.476071 -0.000060 -1.566500 10 1 0 1.249995 1.280091 -1.095990 11 1 0 -0.339766 2.124034 -1.275689 12 1 0 1.249995 1.280091 1.095990 13 1 0 -0.341028 -2.123667 1.274698 14 1 0 1.249874 -1.281119 1.096618 15 1 0 1.249874 -1.281119 -1.096618 16 1 0 -0.341028 -2.123667 -1.274698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351044 3.7578348 2.3802971 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8291977949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602801375 A.U. after 10 cycles Convg = 0.1441D-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 0.000460978 -0.000091358 -0.000038871 2 6 -0.000392976 -0.000191976 0.000047501 3 6 0.000023032 0.000261029 -0.000155139 4 6 0.000109602 0.000222915 -0.000176157 5 6 0.000117863 -0.000416886 -0.000076524 6 6 -0.000354225 0.000267555 0.000159049 7 1 -0.000052473 0.000018134 0.000035128 8 1 0.000065243 -0.000051604 0.000019141 9 1 -0.000067765 0.000006956 0.000051434 10 1 0.000105762 -0.000008309 -0.000012086 11 1 0.000057658 -0.000030354 0.000008390 12 1 -0.000073606 0.000070662 0.000031462 13 1 -0.000136661 -0.000002045 0.000069290 14 1 0.000008419 0.000030325 0.000015291 15 1 0.000022220 0.000024249 0.000011940 16 1 0.000106929 -0.000109292 0.000010150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460978 RMS 0.000152253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000260568 RMS 0.000065056 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20626 0.00600 0.01426 0.01644 0.02061 Eigenvalues --- 0.02738 0.04129 0.04256 0.05312 0.06251 Eigenvalues --- 0.06294 0.06430 0.06461 0.06642 0.07385 Eigenvalues --- 0.07587 0.07877 0.08219 0.08285 0.08700 Eigenvalues --- 0.09883 0.10191 0.11135 0.14986 0.14990 Eigenvalues --- 0.15903 0.19254 0.22846 0.36018 0.36031 Eigenvalues --- 0.36031 0.36050 0.36058 0.36058 0.36080 Eigenvalues --- 0.36186 0.36368 0.37085 0.39334 0.40175 Eigenvalues --- 0.41584 0.461271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.68811 -0.47296 -0.18197 -0.18197 0.17569 R13 D39 D3 A10 A16 1 0.17569 -0.10884 0.10884 -0.10245 -0.10245 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06468 0.17569 0.00039 -0.20626 2 R2 -0.57908 -0.47296 0.00000 0.00600 3 R3 0.00419 -0.00161 0.00000 0.01426 4 R4 0.00347 -0.00020 -0.00001 0.01644 5 R5 -0.06460 -0.18197 0.00000 0.02061 6 R6 0.00000 0.01992 0.00006 0.02738 7 R7 0.57982 0.68811 0.00000 0.04129 8 R8 -0.00417 -0.00486 -0.00016 0.04256 9 R9 -0.00345 0.00082 0.00000 0.05312 10 R10 -0.06460 -0.18197 0.00006 0.06251 11 R11 -0.00345 0.00082 0.00000 0.06294 12 R12 -0.00417 -0.00486 0.00011 0.06430 13 R13 0.06468 0.17569 0.00000 0.06461 14 R14 0.00000 0.01992 0.00000 0.06642 15 R15 0.00347 -0.00020 -0.00001 0.07385 16 R16 0.00419 -0.00161 -0.00008 0.07587 17 A1 0.10792 0.09363 0.00000 0.07877 18 A2 -0.04593 -0.04128 -0.00006 0.08219 19 A3 -0.02042 -0.01765 0.00000 0.08285 20 A4 0.04609 -0.01188 0.00000 0.08700 21 A5 0.00927 0.05951 0.00001 0.09883 22 A6 -0.01828 -0.01293 0.00009 0.10191 23 A7 0.00006 -0.03390 0.00023 0.11135 24 A8 -0.00990 0.01494 0.00000 0.14986 25 A9 0.00993 0.02351 0.00001 0.14990 26 A10 -0.10847 -0.10245 0.00000 0.15903 27 A11 0.04564 0.05131 0.00000 0.19254 28 A12 0.02022 -0.00014 0.00021 0.22846 29 A13 -0.04603 0.02084 0.00000 0.36018 30 A14 -0.00863 -0.03633 0.00000 0.36031 31 A15 0.01811 0.00826 0.00000 0.36031 32 A16 -0.10847 -0.10245 -0.00001 0.36050 33 A17 -0.00863 -0.03633 0.00000 0.36058 34 A18 -0.04603 0.02084 0.00000 0.36058 35 A19 0.02022 -0.00014 0.00001 0.36080 36 A20 0.04564 0.05131 -0.00003 0.36186 37 A21 0.01811 0.00826 0.00000 0.36368 38 A22 0.00006 -0.03390 -0.00010 0.37085 39 A23 0.00993 0.02351 0.00000 0.39334 40 A24 -0.00990 0.01494 0.00023 0.40175 41 A25 0.10792 0.09363 0.00000 0.41584 42 A26 0.00927 0.05951 -0.00002 0.46127 43 A27 0.04609 -0.01188 0.000001000.00000 44 A28 -0.02042 -0.01765 0.000001000.00000 45 A29 -0.04593 -0.04128 0.000001000.00000 46 A30 -0.01828 -0.01293 0.000001000.00000 47 D1 0.05521 0.07746 0.000001000.00000 48 D2 0.05293 0.05828 0.000001000.00000 49 D3 0.16661 0.10884 0.000001000.00000 50 D4 0.16432 0.08966 0.000001000.00000 51 D5 -0.01341 -0.04326 0.000001000.00000 52 D6 -0.01570 -0.06244 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00070 -0.01431 0.000001000.00000 55 D9 0.01181 -0.01317 0.000001000.00000 56 D10 -0.01181 0.01317 0.000001000.00000 57 D11 -0.01111 -0.00114 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00070 0.01431 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01111 0.00114 0.000001000.00000 62 D16 0.05411 0.02162 0.000001000.00000 63 D17 0.16583 0.04327 0.000001000.00000 64 D18 -0.01434 -0.08284 0.000001000.00000 65 D19 0.05238 0.03907 0.000001000.00000 66 D20 0.16410 0.06071 0.000001000.00000 67 D21 -0.01606 -0.06540 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00066 -0.02750 0.000001000.00000 70 D24 0.01184 -0.02474 0.000001000.00000 71 D25 -0.01184 0.02474 0.000001000.00000 72 D26 -0.01118 -0.00276 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00066 0.02750 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01118 0.00276 0.000001000.00000 77 D31 -0.05411 -0.02162 0.000001000.00000 78 D32 -0.05238 -0.03907 0.000001000.00000 79 D33 0.01434 0.08284 0.000001000.00000 80 D34 0.01606 0.06540 0.000001000.00000 81 D35 -0.16583 -0.04327 0.000001000.00000 82 D36 -0.16410 -0.06071 0.000001000.00000 83 D37 -0.05521 -0.07746 0.000001000.00000 84 D38 0.01341 0.04326 0.000001000.00000 85 D39 -0.16661 -0.10884 0.000001000.00000 86 D40 -0.05293 -0.05828 0.000001000.00000 87 D41 0.01570 0.06244 0.000001000.00000 88 D42 -0.16432 -0.08966 0.000001000.00000 RFO step: Lambda0=7.273186847D-07 Lambda=-1.98747939D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053259 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.00017 0.00000 0.00000 0.00000 2.61074 R2 4.04405 -0.00015 0.00000 0.00080 0.00080 4.04485 R3 2.02938 0.00001 0.00000 0.00005 0.00005 2.02943 R4 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R5 2.60996 -0.00017 0.00000 0.00026 0.00026 2.61022 R6 2.03411 -0.00005 0.00000 -0.00007 -0.00007 2.03404 R7 4.04857 0.00026 0.00000 -0.00111 -0.00111 4.04746 R8 2.02936 0.00001 0.00000 0.00005 0.00005 2.02941 R9 2.02994 -0.00001 0.00000 0.00002 0.00002 2.02996 R10 2.60996 -0.00017 0.00000 0.00026 0.00026 2.61022 R11 2.02994 -0.00001 0.00000 0.00002 0.00002 2.02996 R12 2.02936 0.00001 0.00000 0.00005 0.00005 2.02941 R13 2.61074 0.00017 0.00000 0.00000 0.00000 2.61074 R14 2.03411 -0.00005 0.00000 -0.00007 -0.00007 2.03404 R15 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R16 2.02938 0.00001 0.00000 0.00005 0.00005 2.02943 A1 1.80397 0.00003 0.00000 0.00005 0.00005 1.80402 A2 2.08836 -0.00002 0.00000 -0.00011 -0.00011 2.08824 A3 2.07426 -0.00001 0.00000 0.00022 0.00022 2.07448 A4 1.76351 0.00004 0.00000 0.00004 0.00004 1.76355 A5 1.59498 0.00003 0.00000 0.00004 0.00004 1.59502 A6 2.00211 -0.00002 0.00000 -0.00017 -0.00017 2.00194 A7 2.12357 0.00009 0.00000 0.00032 0.00032 2.12389 A8 2.05041 -0.00005 0.00000 -0.00027 -0.00027 2.05013 A9 2.05031 -0.00005 0.00000 -0.00019 -0.00019 2.05012 A10 1.80315 -0.00002 0.00000 0.00041 0.00041 1.80355 A11 2.08835 0.00001 0.00000 0.00007 0.00007 2.08842 A12 2.07562 -0.00004 0.00000 -0.00067 -0.00067 2.07495 A13 1.76144 0.00011 0.00000 0.00160 0.00160 1.76304 A14 1.59446 -0.00002 0.00000 -0.00005 -0.00005 1.59441 A15 2.00253 -0.00001 0.00000 -0.00043 -0.00043 2.00211 A16 1.80315 -0.00002 0.00000 0.00041 0.00041 1.80355 A17 1.59446 -0.00002 0.00000 -0.00005 -0.00005 1.59441 A18 1.76144 0.00011 0.00000 0.00160 0.00160 1.76304 A19 2.07562 -0.00004 0.00000 -0.00067 -0.00067 2.07495 A20 2.08835 0.00001 0.00000 0.00007 0.00007 2.08842 A21 2.00253 -0.00001 0.00000 -0.00043 -0.00043 2.00211 A22 2.12357 0.00009 0.00000 0.00032 0.00032 2.12389 A23 2.05031 -0.00005 0.00000 -0.00019 -0.00019 2.05012 A24 2.05041 -0.00005 0.00000 -0.00027 -0.00027 2.05013 A25 1.80397 0.00003 0.00000 0.00005 0.00005 1.80402 A26 1.59498 0.00003 0.00000 0.00004 0.00004 1.59502 A27 1.76351 0.00004 0.00000 0.00004 0.00004 1.76355 A28 2.07426 -0.00001 0.00000 0.00022 0.00022 2.07448 A29 2.08836 -0.00002 0.00000 -0.00011 -0.00011 2.08824 A30 2.00211 -0.00002 0.00000 -0.00017 -0.00017 2.00194 D1 1.13227 -0.00006 0.00000 -0.00075 -0.00075 1.13153 D2 -1.63812 0.00000 0.00000 -0.00028 -0.00028 -1.63839 D3 3.07319 0.00001 0.00000 -0.00071 -0.00071 3.07248 D4 0.30280 0.00006 0.00000 -0.00024 -0.00024 0.30256 D5 -0.59839 -0.00010 0.00000 -0.00090 -0.00090 -0.59929 D6 2.91440 -0.00005 0.00000 -0.00043 -0.00043 2.91398 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09644 0.00000 0.00000 -0.00025 -0.00025 -2.09669 D9 2.17057 0.00001 0.00000 -0.00009 -0.00009 2.17049 D10 -2.17057 -0.00001 0.00000 0.00009 0.00009 -2.17049 D11 2.01617 -0.00001 0.00000 -0.00017 -0.00017 2.01601 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09644 0.00000 0.00000 0.00025 0.00025 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01617 0.00001 0.00000 0.00017 0.00017 -2.01601 D16 -1.13186 0.00008 0.00000 0.00057 0.00057 -1.13129 D17 -3.06962 -0.00005 0.00000 -0.00174 -0.00174 -3.07136 D18 0.59814 0.00004 0.00000 0.00053 0.00053 0.59867 D19 1.63855 0.00003 0.00000 0.00008 0.00008 1.63863 D20 -0.29921 -0.00011 0.00000 -0.00222 -0.00222 -0.30144 D21 -2.91464 -0.00002 0.00000 0.00005 0.00005 -2.91459 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09757 -0.00005 0.00000 -0.00065 -0.00065 2.09693 D24 -2.16937 -0.00005 0.00000 -0.00091 -0.00091 -2.17028 D25 2.16937 0.00005 0.00000 0.00091 0.00091 2.17028 D26 -2.01624 0.00000 0.00000 0.00026 0.00026 -2.01598 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09757 0.00005 0.00000 0.00065 0.00065 -2.09693 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01624 0.00000 0.00000 -0.00026 -0.00026 2.01598 D31 1.13186 -0.00008 0.00000 -0.00057 -0.00057 1.13129 D32 -1.63855 -0.00003 0.00000 -0.00008 -0.00008 -1.63863 D33 -0.59814 -0.00004 0.00000 -0.00053 -0.00053 -0.59867 D34 2.91464 0.00002 0.00000 -0.00005 -0.00005 2.91459 D35 3.06962 0.00005 0.00000 0.00174 0.00174 3.07136 D36 0.29921 0.00011 0.00000 0.00222 0.00222 0.30144 D37 -1.13227 0.00006 0.00000 0.00075 0.00075 -1.13153 D38 0.59839 0.00010 0.00000 0.00090 0.00090 0.59929 D39 -3.07319 -0.00001 0.00000 0.00071 0.00071 -3.07248 D40 1.63812 0.00000 0.00000 0.00028 0.00028 1.63839 D41 -2.91440 0.00005 0.00000 0.00043 0.00043 -2.91398 D42 -0.30280 -0.00006 0.00000 0.00024 0.00024 -0.30256 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.002616 0.001800 NO RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-6.302667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845472 2.260476 1.909338 2 6 0 -1.590245 2.006823 0.773715 3 6 0 -1.896400 0.718916 0.379418 4 6 0 0.017172 -0.123581 -0.085173 5 6 0 0.892631 0.913676 0.170904 6 6 0 1.066866 1.418523 1.445047 7 1 0 -0.572357 3.270619 2.150868 8 1 0 -1.631163 2.778369 0.024308 9 1 0 1.168866 1.545587 -0.655504 10 1 0 1.003751 0.747662 2.281685 11 1 0 1.707586 2.266819 1.597327 12 1 0 -0.955080 1.610085 2.757264 13 1 0 -2.421632 0.556279 -0.543070 14 1 0 -2.070266 -0.026906 1.132705 15 1 0 -0.111374 -0.889357 0.657111 16 1 0 -0.141423 -0.447638 -1.096676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381545 0.000000 3 C 2.412781 1.381270 0.000000 4 C 3.225827 2.803587 2.141823 0.000000 5 C 2.803038 2.779033 2.803587 1.381270 0.000000 6 C 2.140441 2.803038 3.225827 2.412781 1.381545 7 H 1.073926 2.128339 3.376732 4.107070 3.409050 8 H 2.106861 1.076368 2.106609 3.339208 3.141354 9 H 3.338718 3.141354 3.339208 2.106609 1.076368 10 H 2.418032 3.253963 3.468476 2.708213 2.120213 11 H 2.572061 3.409050 4.107070 3.376732 2.128339 12 H 1.074244 2.120213 2.708213 3.468476 3.253963 13 H 3.376814 2.128193 1.073920 2.572868 3.409081 14 H 2.708394 2.120224 1.074208 2.418672 3.254000 15 H 3.468201 3.254000 2.418672 1.074208 2.120224 16 H 4.106786 3.409081 2.572868 1.073920 2.128193 6 7 8 9 10 6 C 0.000000 7 H 2.572061 0.000000 8 H 3.338718 2.426034 0.000000 9 H 2.106861 3.726032 3.134016 0.000000 10 H 1.074244 2.977674 4.020236 3.048118 0.000000 11 H 1.073926 2.551894 3.726032 2.426034 1.808747 12 H 2.418032 1.808747 3.048118 4.020236 2.192481 13 H 4.106786 4.247913 2.425786 3.725997 4.443998 14 H 3.468201 3.762189 3.048102 4.020250 3.371898 15 H 2.708394 4.444009 4.020250 3.048102 2.561752 16 H 3.376814 4.955571 3.725997 2.425786 3.762112 11 12 13 14 15 11 H 0.000000 12 H 2.977674 0.000000 13 H 4.955571 3.762112 0.000000 14 H 4.444009 2.561752 1.808808 0.000000 15 H 3.762189 3.371898 2.977851 2.192549 0.000000 16 H 4.247913 4.443998 2.552192 2.977851 1.808808 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178471 1.206420 1.070221 2 6 0 -0.414132 -0.000037 1.389516 3 6 0 0.178471 -1.206361 1.070911 4 6 0 0.178471 -1.206361 -1.070911 5 6 0 -0.414132 -0.000037 -1.389516 6 6 0 0.178471 1.206420 -1.070221 7 1 0 -0.340247 2.123986 1.275947 8 1 0 -1.475766 -0.000048 1.567008 9 1 0 -1.475766 -0.000048 -1.567008 10 1 0 1.249821 1.280803 -1.096240 11 1 0 -0.340247 2.123986 -1.275947 12 1 0 1.249821 1.280803 1.096240 13 1 0 -0.340447 -2.123927 1.276096 14 1 0 1.249785 -1.280949 1.096274 15 1 0 1.249785 -1.280949 -1.096274 16 1 0 -0.340447 -2.123927 -1.276096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345328 3.7573892 2.3797364 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8155695103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602802181 A.U. after 9 cycles Convg = 0.1721D-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 0.000288253 -0.000083460 -0.000087367 2 6 -0.000238533 -0.000101793 0.000059404 3 6 0.000032882 0.000158126 -0.000035078 4 6 0.000077934 0.000138290 -0.000046016 5 6 0.000093748 -0.000248088 -0.000021269 6 6 -0.000264450 0.000159881 0.000046823 7 1 -0.000045632 0.000002557 0.000018932 8 1 0.000044121 -0.000019358 -0.000004323 9 1 -0.000041597 0.000018382 0.000016488 10 1 0.000051503 -0.000009854 -0.000012640 11 1 0.000036352 -0.000033538 -0.000000972 12 1 -0.000042544 0.000031553 0.000010193 13 1 -0.000040137 0.000008487 0.000029292 14 1 -0.000005458 0.000006990 0.000010657 15 1 0.000012299 -0.000000828 0.000006346 16 1 0.000041258 -0.000027349 0.000009530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288253 RMS 0.000092696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132969 RMS 0.000033650 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19442 0.00599 0.01425 0.01585 0.01850 Eigenvalues --- 0.02061 0.03119 0.04128 0.05312 0.06221 Eigenvalues --- 0.06295 0.06306 0.06463 0.06644 0.07425 Eigenvalues --- 0.07717 0.07875 0.08222 0.08285 0.08702 Eigenvalues --- 0.09820 0.09902 0.10808 0.14985 0.14991 Eigenvalues --- 0.15906 0.19258 0.22802 0.36017 0.36031 Eigenvalues --- 0.36031 0.36049 0.36058 0.36058 0.36084 Eigenvalues --- 0.36184 0.36368 0.37078 0.39335 0.39927 Eigenvalues --- 0.41586 0.461571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.63790 -0.51682 0.18186 0.18186 -0.17474 R5 A1 A25 D4 D42 1 -0.17474 0.10114 0.10114 0.09548 -0.09548 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06466 0.18186 0.00023 -0.19442 2 R2 -0.57931 -0.51682 0.00000 0.00599 3 R3 0.00419 -0.00026 0.00000 0.01425 4 R4 0.00347 0.00111 -0.00005 0.01585 5 R5 -0.06462 -0.17474 -0.00010 0.01850 6 R6 0.00000 0.02129 0.00000 0.02061 7 R7 0.57964 0.63790 -0.00002 0.03119 8 R8 -0.00418 -0.00389 0.00000 0.04128 9 R9 -0.00346 0.00209 0.00000 0.05312 10 R10 -0.06462 -0.17474 0.00004 0.06221 11 R11 -0.00346 0.00209 0.00000 0.06295 12 R12 -0.00418 -0.00389 0.00000 0.06306 13 R13 0.06466 0.18186 0.00000 0.06463 14 R14 0.00000 0.02129 0.00000 0.06644 15 R15 0.00347 0.00111 0.00000 0.07425 16 R16 0.00419 -0.00026 -0.00002 0.07717 17 A1 0.10807 0.10114 0.00000 0.07875 18 A2 -0.04595 -0.04819 -0.00002 0.08222 19 A3 -0.02042 -0.01788 0.00000 0.08285 20 A4 0.04610 -0.01510 0.00000 0.08702 21 A5 0.00909 0.08846 0.00006 0.09820 22 A6 -0.01828 -0.02232 0.00002 0.09902 23 A7 0.00002 -0.04426 -0.00007 0.10808 24 A8 -0.00989 0.01460 0.00000 0.14985 25 A9 0.00991 0.02749 0.00000 0.14991 26 A10 -0.10832 -0.09375 0.00000 0.15906 27 A11 0.04585 0.05502 0.00000 0.19258 28 A12 0.02030 -0.02136 0.00005 0.22802 29 A13 -0.04605 0.05610 0.00000 0.36017 30 A14 -0.00881 -0.02328 0.00000 0.36031 31 A15 0.01820 -0.00380 0.00000 0.36031 32 A16 -0.10832 -0.09375 -0.00001 0.36049 33 A17 -0.00881 -0.02328 0.00000 0.36058 34 A18 -0.04605 0.05610 0.00000 0.36058 35 A19 0.02030 -0.02136 -0.00001 0.36084 36 A20 0.04585 0.05502 -0.00001 0.36184 37 A21 0.01820 -0.00380 0.00000 0.36368 38 A22 0.00002 -0.04426 -0.00002 0.37078 39 A23 0.00991 0.02749 0.00000 0.39335 40 A24 -0.00989 0.01460 -0.00009 0.39927 41 A25 0.10807 0.10114 0.00000 0.41586 42 A26 0.00909 0.08846 -0.00012 0.46157 43 A27 0.04610 -0.01510 0.000001000.00000 44 A28 -0.02042 -0.01788 0.000001000.00000 45 A29 -0.04595 -0.04819 0.000001000.00000 46 A30 -0.01828 -0.02232 0.000001000.00000 47 D1 0.05488 0.06592 0.000001000.00000 48 D2 0.05275 0.06613 0.000001000.00000 49 D3 0.16636 0.09527 0.000001000.00000 50 D4 0.16423 0.09548 0.000001000.00000 51 D5 -0.01366 -0.09365 0.000001000.00000 52 D6 -0.01579 -0.09345 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00071 -0.02371 0.000001000.00000 55 D9 0.01186 -0.01915 0.000001000.00000 56 D10 -0.01186 0.01915 0.000001000.00000 57 D11 -0.01115 -0.00456 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00071 0.02371 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01115 0.00456 0.000001000.00000 62 D16 0.05437 0.03248 0.000001000.00000 63 D17 0.16601 0.00239 0.000001000.00000 64 D18 -0.01408 -0.05816 0.000001000.00000 65 D19 0.05249 0.02967 0.000001000.00000 66 D20 0.16413 -0.00043 0.000001000.00000 67 D21 -0.01596 -0.06097 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00072 -0.04440 0.000001000.00000 70 D24 0.01191 -0.04691 0.000001000.00000 71 D25 -0.01191 0.04691 0.000001000.00000 72 D26 -0.01119 0.00251 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00072 0.04440 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01119 -0.00251 0.000001000.00000 77 D31 -0.05437 -0.03248 0.000001000.00000 78 D32 -0.05249 -0.02967 0.000001000.00000 79 D33 0.01408 0.05816 0.000001000.00000 80 D34 0.01596 0.06097 0.000001000.00000 81 D35 -0.16601 -0.00239 0.000001000.00000 82 D36 -0.16413 0.00043 0.000001000.00000 83 D37 -0.05488 -0.06592 0.000001000.00000 84 D38 0.01366 0.09365 0.000001000.00000 85 D39 -0.16636 -0.09527 0.000001000.00000 86 D40 -0.05275 -0.06613 0.000001000.00000 87 D41 0.01579 0.09345 0.000001000.00000 88 D42 -0.16423 -0.09548 0.000001000.00000 RFO step: Lambda0=2.705010100D-07 Lambda=-8.46382613D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027044 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 8.25D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.00003 0.00000 -0.00012 -0.00012 2.61062 R2 4.04485 -0.00011 0.00000 -0.00100 -0.00100 4.04385 R3 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R4 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R5 2.61022 -0.00013 0.00000 0.00021 0.00021 2.61043 R6 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R7 4.04746 0.00012 0.00000 -0.00276 -0.00276 4.04470 R8 2.02941 -0.00001 0.00000 0.00002 0.00002 2.02944 R9 2.02996 0.00000 0.00000 0.00006 0.00006 2.03002 R10 2.61022 -0.00013 0.00000 0.00021 0.00021 2.61043 R11 2.02996 0.00000 0.00000 0.00006 0.00006 2.03002 R12 2.02941 -0.00001 0.00000 0.00002 0.00002 2.02944 R13 2.61074 0.00003 0.00000 -0.00012 -0.00012 2.61062 R14 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R15 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80402 0.00003 0.00000 0.00037 0.00037 1.80439 A2 2.08824 -0.00002 0.00000 -0.00014 -0.00014 2.08811 A3 2.07448 -0.00001 0.00000 -0.00011 -0.00011 2.07437 A4 1.76355 0.00002 0.00000 0.00031 0.00031 1.76387 A5 1.59502 0.00001 0.00000 0.00023 0.00023 1.59525 A6 2.00194 -0.00001 0.00000 -0.00022 -0.00022 2.00172 A7 2.12389 0.00001 0.00000 -0.00016 -0.00016 2.12373 A8 2.05013 -0.00001 0.00000 -0.00018 -0.00018 2.04996 A9 2.05012 -0.00001 0.00000 -0.00010 -0.00010 2.05002 A10 1.80355 0.00000 0.00000 0.00069 0.00069 1.80424 A11 2.08842 0.00000 0.00000 -0.00024 -0.00024 2.08818 A12 2.07495 -0.00001 0.00000 -0.00044 -0.00044 2.07451 A13 1.76304 0.00004 0.00000 0.00090 0.00090 1.76394 A14 1.59441 -0.00001 0.00000 0.00051 0.00051 1.59492 A15 2.00211 0.00000 0.00000 -0.00040 -0.00040 2.00170 A16 1.80355 0.00000 0.00000 0.00069 0.00069 1.80424 A17 1.59441 -0.00001 0.00000 0.00051 0.00051 1.59492 A18 1.76304 0.00004 0.00000 0.00090 0.00090 1.76394 A19 2.07495 -0.00001 0.00000 -0.00044 -0.00044 2.07451 A20 2.08842 0.00000 0.00000 -0.00024 -0.00024 2.08818 A21 2.00211 0.00000 0.00000 -0.00040 -0.00040 2.00170 A22 2.12389 0.00001 0.00000 -0.00016 -0.00016 2.12373 A23 2.05012 -0.00001 0.00000 -0.00010 -0.00010 2.05002 A24 2.05013 -0.00001 0.00000 -0.00018 -0.00018 2.04996 A25 1.80402 0.00003 0.00000 0.00037 0.00037 1.80439 A26 1.59502 0.00001 0.00000 0.00023 0.00023 1.59525 A27 1.76355 0.00002 0.00000 0.00031 0.00031 1.76387 A28 2.07448 -0.00001 0.00000 -0.00011 -0.00011 2.07437 A29 2.08824 -0.00002 0.00000 -0.00014 -0.00014 2.08811 A30 2.00194 -0.00001 0.00000 -0.00022 -0.00022 2.00172 D1 1.13153 -0.00003 0.00000 -0.00110 -0.00110 1.13043 D2 -1.63839 0.00001 0.00000 0.00024 0.00024 -1.63816 D3 3.07248 0.00001 0.00000 -0.00052 -0.00052 3.07196 D4 0.30256 0.00005 0.00000 0.00082 0.00082 0.30338 D5 -0.59929 -0.00006 0.00000 -0.00156 -0.00156 -0.60085 D6 2.91398 -0.00002 0.00000 -0.00022 -0.00022 2.91376 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09669 0.00000 0.00000 -0.00001 -0.00001 -2.09670 D9 2.17049 0.00000 0.00000 0.00013 0.00013 2.17062 D10 -2.17049 0.00000 0.00000 -0.00013 -0.00013 -2.17062 D11 2.01601 0.00000 0.00000 -0.00014 -0.00014 2.01587 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09669 0.00000 0.00000 0.00001 0.00001 2.09670 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01601 0.00000 0.00000 0.00014 0.00014 -2.01587 D16 -1.13129 0.00005 0.00000 0.00094 0.00094 -1.13035 D17 -3.07136 0.00000 0.00000 -0.00054 -0.00054 -3.07191 D18 0.59867 0.00003 0.00000 0.00182 0.00182 0.60049 D19 1.63863 0.00001 0.00000 -0.00041 -0.00041 1.63822 D20 -0.30144 -0.00004 0.00000 -0.00190 -0.00190 -0.30334 D21 -2.91459 -0.00001 0.00000 0.00046 0.00046 -2.91413 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09693 -0.00001 0.00000 -0.00020 -0.00020 2.09673 D24 -2.17028 -0.00001 0.00000 -0.00039 -0.00039 -2.17067 D25 2.17028 0.00001 0.00000 0.00039 0.00039 2.17067 D26 -2.01598 0.00000 0.00000 0.00019 0.00019 -2.01579 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09693 0.00001 0.00000 0.00020 0.00020 -2.09673 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01598 0.00000 0.00000 -0.00019 -0.00019 2.01579 D31 1.13129 -0.00005 0.00000 -0.00094 -0.00094 1.13035 D32 -1.63863 -0.00001 0.00000 0.00041 0.00041 -1.63822 D33 -0.59867 -0.00003 0.00000 -0.00182 -0.00182 -0.60049 D34 2.91459 0.00001 0.00000 -0.00046 -0.00046 2.91413 D35 3.07136 0.00000 0.00000 0.00054 0.00054 3.07191 D36 0.30144 0.00004 0.00000 0.00190 0.00190 0.30334 D37 -1.13153 0.00003 0.00000 0.00110 0.00110 -1.13043 D38 0.59929 0.00006 0.00000 0.00156 0.00156 0.60085 D39 -3.07248 -0.00001 0.00000 0.00052 0.00052 -3.07196 D40 1.63839 -0.00001 0.00000 -0.00024 -0.00024 1.63816 D41 -2.91398 0.00002 0.00000 0.00022 0.00022 -2.91376 D42 -0.30256 -0.00005 0.00000 -0.00082 -0.00082 -0.30338 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-2.879547D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3161 1.509 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1404 3.2253 1.5526 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 1.509 1.3161 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1418 1.5526 3.2253 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 1.509 1.3161 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3161 1.509 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3627 64.1277 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6476 121.8643 112.7378 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.859 121.822 112.8447 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0441 98.0896 111.2032 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3879 108.832 112.3204 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7026 116.3134 107.7104 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6901 124.8104 124.8104 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.464 119.6718 115.5094 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4633 115.5094 119.6718 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.336 100.0 64.1277 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6576 112.7378 121.8643 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8859 112.8447 121.822 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0147 111.2032 98.0896 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3529 112.3204 108.832 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.7123 107.7104 116.3134 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.336 100.0 64.1277 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3529 112.3204 108.832 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0147 111.2032 98.0896 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8859 112.8447 121.822 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6576 112.7378 121.8643 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.7123 107.7104 116.3134 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6901 124.8104 124.8104 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4633 115.5094 119.6718 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.464 119.6718 115.5094 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3627 64.1277 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3879 108.832 112.3204 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0441 98.0896 111.2032 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.859 121.822 112.8447 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6476 121.8643 112.7378 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7026 116.3134 107.7104 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.8318 95.8625 114.6503 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.873 -83.0289 -64.2825 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0402 179.126 -127.1791 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3354 0.2346 53.8882 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.3366 -1.1023 -4.8714 -DE/DX = -0.0001 ! ! D6 D(12,1,2,8) 166.9586 -179.9937 176.1959 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1316 -116.9853 -119.9037 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3597 121.5795 119.2998 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3597 -121.5795 -119.2998 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5087 121.4353 120.7965 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1316 116.9853 119.9037 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5087 -121.4353 -120.7965 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.8183 -114.6503 -95.8625 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9761 127.1791 -179.126 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3014 4.8714 1.1023 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8867 64.2825 83.0289 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2712 -53.8882 -0.2346 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9936 -176.1959 179.9937 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1451 119.9037 116.9853 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3478 -119.2998 -121.5795 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3478 119.2998 121.5795 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5071 -120.7965 -121.4353 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1451 -119.9037 -116.9853 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5071 120.7965 121.4353 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8183 114.6503 95.8625 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8867 -64.2825 -83.0289 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3014 -4.8714 -1.1023 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9936 176.1959 -179.9937 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9761 -127.1791 179.126 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2712 53.8882 0.2346 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.8318 -95.8625 -114.6503 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3366 1.1023 4.8714 -DE/DX = 0.0001 ! ! D39 D(4,5,6,11) -176.0402 -179.126 127.1791 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.873 83.0289 64.2825 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9586 179.9937 -176.1959 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3354 -0.2346 -53.8882 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845472 2.260476 1.909338 2 6 0 -1.590245 2.006823 0.773715 3 6 0 -1.896400 0.718916 0.379418 4 6 0 0.017172 -0.123581 -0.085173 5 6 0 0.892631 0.913676 0.170904 6 6 0 1.066866 1.418523 1.445047 7 1 0 -0.572357 3.270619 2.150868 8 1 0 -1.631163 2.778369 0.024308 9 1 0 1.168866 1.545587 -0.655504 10 1 0 1.003751 0.747662 2.281685 11 1 0 1.707586 2.266819 1.597327 12 1 0 -0.955080 1.610085 2.757264 13 1 0 -2.421632 0.556279 -0.543070 14 1 0 -2.070266 -0.026906 1.132705 15 1 0 -0.111374 -0.889357 0.657111 16 1 0 -0.141423 -0.447638 -1.096676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381545 0.000000 3 C 2.412781 1.381270 0.000000 4 C 3.225827 2.803587 2.141823 0.000000 5 C 2.803038 2.779033 2.803587 1.381270 0.000000 6 C 2.140441 2.803038 3.225827 2.412781 1.381545 7 H 1.073926 2.128339 3.376732 4.107070 3.409050 8 H 2.106861 1.076368 2.106609 3.339208 3.141354 9 H 3.338718 3.141354 3.339208 2.106609 1.076368 10 H 2.418032 3.253963 3.468476 2.708213 2.120213 11 H 2.572061 3.409050 4.107070 3.376732 2.128339 12 H 1.074244 2.120213 2.708213 3.468476 3.253963 13 H 3.376814 2.128193 1.073920 2.572868 3.409081 14 H 2.708394 2.120224 1.074208 2.418672 3.254000 15 H 3.468201 3.254000 2.418672 1.074208 2.120224 16 H 4.106786 3.409081 2.572868 1.073920 2.128193 6 7 8 9 10 6 C 0.000000 7 H 2.572061 0.000000 8 H 3.338718 2.426034 0.000000 9 H 2.106861 3.726032 3.134016 0.000000 10 H 1.074244 2.977674 4.020236 3.048118 0.000000 11 H 1.073926 2.551894 3.726032 2.426034 1.808747 12 H 2.418032 1.808747 3.048118 4.020236 2.192481 13 H 4.106786 4.247913 2.425786 3.725997 4.443998 14 H 3.468201 3.762189 3.048102 4.020250 3.371898 15 H 2.708394 4.444009 4.020250 3.048102 2.561752 16 H 3.376814 4.955571 3.725997 2.425786 3.762112 11 12 13 14 15 11 H 0.000000 12 H 2.977674 0.000000 13 H 4.955571 3.762112 0.000000 14 H 4.444009 2.561752 1.808808 0.000000 15 H 3.762189 3.371898 2.977851 2.192549 0.000000 16 H 4.247913 4.443998 2.552192 2.977851 1.808808 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178471 1.206420 1.070221 2 6 0 -0.414132 -0.000037 1.389516 3 6 0 0.178471 -1.206361 1.070911 4 6 0 0.178471 -1.206361 -1.070911 5 6 0 -0.414132 -0.000037 -1.389516 6 6 0 0.178471 1.206420 -1.070221 7 1 0 -0.340247 2.123986 1.275947 8 1 0 -1.475766 -0.000048 1.567008 9 1 0 -1.475766 -0.000048 -1.567008 10 1 0 1.249821 1.280803 -1.096240 11 1 0 -0.340247 2.123986 -1.275947 12 1 0 1.249821 1.280803 1.096240 13 1 0 -0.340447 -2.123927 1.276096 14 1 0 1.249785 -1.280949 1.096274 15 1 0 1.249785 -1.280949 -1.096274 16 1 0 -0.340447 -2.123927 -1.276096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345328 3.7573892 2.3797364 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16952 -11.16895 -11.16862 -11.16834 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09232 -1.03910 -0.94459 -0.87853 Alpha occ. eigenvalues -- -0.77580 -0.72508 -0.66472 -0.62743 -0.61204 Alpha occ. eigenvalues -- -0.56356 -0.54065 -0.52286 -0.50449 -0.48514 Alpha occ. eigenvalues -- -0.47670 -0.31317 -0.29223 Alpha virt. eigenvalues -- 0.14585 0.17036 0.26436 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34063 0.35700 0.37641 0.38681 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48119 0.53568 Alpha virt. eigenvalues -- 0.59312 0.63303 0.84104 0.87168 0.96821 Alpha virt. eigenvalues -- 0.96905 0.98623 1.00474 1.01010 1.07029 Alpha virt. eigenvalues -- 1.08299 1.09451 1.12952 1.16195 1.18635 Alpha virt. eigenvalues -- 1.25703 1.25815 1.31746 1.32591 1.32658 Alpha virt. eigenvalues -- 1.36847 1.37297 1.37390 1.40835 1.41331 Alpha virt. eigenvalues -- 1.43866 1.46736 1.47409 1.61217 1.78590 Alpha virt. eigenvalues -- 1.84904 1.86597 1.97366 2.11112 2.63473 Alpha virt. eigenvalues -- 2.69550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341860 0.438880 -0.105785 -0.019996 -0.032979 0.081646 2 C 0.438880 5.282015 0.439649 -0.032888 -0.086073 -0.032979 3 C -0.105785 0.439649 5.341675 0.080678 -0.032888 -0.019996 4 C -0.019996 -0.032888 0.080678 5.341675 0.439649 -0.105785 5 C -0.032979 -0.086073 -0.032888 0.439649 5.282015 0.438880 6 C 0.081646 -0.032979 -0.019996 -0.105785 0.438880 5.341860 7 H 0.392452 -0.044226 0.003244 0.000120 0.000418 -0.009507 8 H -0.043406 0.407749 -0.043416 0.000472 -0.000294 0.000473 9 H 0.000473 -0.000294 0.000472 -0.043416 0.407749 -0.043406 10 H -0.016263 -0.000072 0.000332 0.000918 -0.054300 0.395204 11 H -0.009507 0.000418 0.000120 0.003244 -0.044226 0.392452 12 H 0.395204 -0.054300 0.000918 0.000332 -0.000072 -0.016263 13 H 0.003242 -0.044249 0.392474 -0.009441 0.000416 0.000120 14 H 0.000915 -0.054293 0.395245 -0.016194 -0.000078 0.000331 15 H 0.000331 -0.000078 -0.016194 0.395245 -0.054293 0.000915 16 H 0.000120 0.000416 -0.009441 0.392474 -0.044249 0.003242 7 8 9 10 11 12 1 C 0.392452 -0.043406 0.000473 -0.016263 -0.009507 0.395204 2 C -0.044226 0.407749 -0.000294 -0.000072 0.000418 -0.054300 3 C 0.003244 -0.043416 0.000472 0.000332 0.000120 0.000918 4 C 0.000120 0.000472 -0.043416 0.000918 0.003244 0.000332 5 C 0.000418 -0.000294 0.407749 -0.054300 -0.044226 -0.000072 6 C -0.009507 0.000473 -0.043406 0.395204 0.392452 -0.016263 7 H 0.468316 -0.002361 -0.000007 0.000226 -0.000080 -0.023459 8 H -0.002361 0.469568 0.000042 -0.000006 -0.000007 0.002369 9 H -0.000007 0.000042 0.469568 0.002369 -0.002361 -0.000006 10 H 0.000226 -0.000006 0.002369 0.477356 -0.023459 -0.001567 11 H -0.000080 -0.000007 -0.002361 -0.023459 0.468316 0.000226 12 H -0.023459 0.002369 -0.000006 -0.001567 0.000226 0.477356 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000028 0.002369 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003242 0.000915 0.000331 0.000120 2 C -0.044249 -0.054293 -0.000078 0.000416 3 C 0.392474 0.395245 -0.016194 -0.009441 4 C -0.009441 -0.016194 0.395245 0.392474 5 C 0.000416 -0.000078 -0.054293 -0.044249 6 C 0.000120 0.000331 0.000915 0.003242 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001743 -0.000028 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001743 -0.000069 -0.000004 13 H 0.468271 -0.023466 0.000223 -0.000079 14 H -0.023466 0.477279 -0.001563 0.000223 15 H 0.000223 -0.001563 0.477279 -0.023466 16 H -0.000079 0.000223 -0.023466 0.468271 Mulliken atomic charges: 1 1 C -0.427186 2 C -0.219676 3 C -0.427085 4 C -0.427085 5 C -0.219676 6 C -0.427186 7 H 0.214956 8 H 0.208824 9 H 0.208824 10 H 0.217619 11 H 0.214956 12 H 0.217619 13 H 0.214949 14 H 0.217598 15 H 0.217598 16 H 0.214949 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005389 2 C -0.010852 3 C 0.005462 4 C 0.005462 5 C -0.010852 6 C 0.005389 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1578 Y= -0.0002 Z= 0.0000 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1388 YY= -35.7141 ZZ= -44.8260 XY= -0.0012 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7542 YY= 3.1789 ZZ= -5.9330 XY= -0.0012 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4122 YYY= -0.0084 ZZZ= 0.0000 XYY= -1.4233 XXY= -0.0027 XXZ= 0.0000 XZZ= -2.2518 YZZ= 0.0072 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1499 YYYY= -307.7558 ZZZZ= -435.3107 XXXY= -0.0051 XXXZ= 0.0000 YYYX= -0.0046 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2299 XXZZ= -76.0121 YYZZ= -116.5144 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0020 N-N= 2.288155695103D+02 E-N=-9.959765290501D+02 KE= 2.312129037606D+02 Symmetry A' KE= 1.154362722440D+02 Symmetry A" KE= 1.157766315166D+02 1|1|UNPC-CHWS-145|FTS|RHF|3-21G|C6H10|YC5410|06-Feb-2013|0||# opt=qst2 freq hf/3-21g geom=connectivity||boat opt attempt 2||0,1|C,-0.8454720 921,2.2604764359,1.9093379162|C,-1.5902453436,2.0068231875,0.773715142 6|C,-1.8964002706,0.7189157886,0.3794179375|C,0.0171720183,-0.12358121 27,-0.0851731416|C,0.8926305619,0.9136763454,0.1709043666|C,1.06686577 12,1.4185229207,1.4450465399|H,-0.5723569591,3.2706192592,2.1508680281 |H,-1.6311631405,2.7783687164,0.0243075892|H,1.1688662694,1.5455872872 ,-0.6555040347|H,1.0037513137,0.747661792,2.2816845375|H,1.707585847,2 .2668186773,1.5973268346|H,-0.955080426,1.6100853733,2.7572640372|H,-2 .4216324692,0.5562794477,-0.5430702845|H,-2.0702664114,-0.0269062766,1 .1327054819|H,-0.1113737446,-0.8893566826,0.6571111899|H,-0.1414231036 ,-0.4476384936,-1.0966761953||Version=EM64W-G09RevC.01|State=1-A'|HF=- 231.6028022|RMSD=1.721e-009|RMSF=9.270e-005|Dipole=-0.0069232,-0.04109 88,0.046014|Quadrupole=-3.0479004,1.1780209,1.8698795,2.3579895,1.3386 203,-0.4231744|PG=CS [X(C6H10)]||@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 06 18:33:38 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:\homework\lab\3rd year\Computational\Mod 3\chair&boat\boatqst2second.chk ------------------ boat opt attempt 2 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8454720921,2.2604764359,1.9093379162 C,0,-1.5902453436,2.0068231875,0.7737151426 C,0,-1.8964002706,0.7189157886,0.3794179375 C,0,0.0171720183,-0.1235812127,-0.0851731416 C,0,0.8926305619,0.9136763454,0.1709043666 C,0,1.0668657712,1.4185229207,1.4450465399 H,0,-0.5723569591,3.2706192592,2.1508680281 H,0,-1.6311631405,2.7783687164,0.0243075892 H,0,1.1688662694,1.5455872872,-0.6555040347 H,0,1.0037513137,0.747661792,2.2816845375 H,0,1.707585847,2.2668186773,1.5973268346 H,0,-0.955080426,1.6100853733,2.7572640372 H,0,-2.4216324692,0.5562794477,-0.5430702845 H,0,-2.0702664114,-0.0269062766,1.1327054819 H,0,-0.1113737446,-0.8893566826,0.6571111899 H,0,-0.1414231036,-0.4476384936,-1.0966761953 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1404 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1418 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3627 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6476 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.859 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0441 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3879 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7026 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6901 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.464 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4633 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.336 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6576 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8859 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0147 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3529 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.7123 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.336 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3529 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0147 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8859 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6576 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.7123 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6901 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4633 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.464 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3627 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3879 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0441 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.859 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6476 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7026 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8318 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.873 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0402 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3354 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3366 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9586 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1316 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3597 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3597 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5087 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1316 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5087 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.8183 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9761 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3014 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8867 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2712 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9936 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1451 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3478 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3478 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5071 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1451 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5071 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8183 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8867 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3014 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9936 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9761 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2712 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.8318 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3366 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0402 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.873 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9586 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3354 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845472 2.260476 1.909338 2 6 0 -1.590245 2.006823 0.773715 3 6 0 -1.896400 0.718916 0.379418 4 6 0 0.017172 -0.123581 -0.085173 5 6 0 0.892631 0.913676 0.170904 6 6 0 1.066866 1.418523 1.445047 7 1 0 -0.572357 3.270619 2.150868 8 1 0 -1.631163 2.778369 0.024308 9 1 0 1.168866 1.545587 -0.655504 10 1 0 1.003751 0.747662 2.281685 11 1 0 1.707586 2.266819 1.597327 12 1 0 -0.955080 1.610085 2.757264 13 1 0 -2.421632 0.556279 -0.543070 14 1 0 -2.070266 -0.026906 1.132705 15 1 0 -0.111374 -0.889357 0.657111 16 1 0 -0.141423 -0.447638 -1.096676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381545 0.000000 3 C 2.412781 1.381270 0.000000 4 C 3.225827 2.803587 2.141823 0.000000 5 C 2.803038 2.779033 2.803587 1.381270 0.000000 6 C 2.140441 2.803038 3.225827 2.412781 1.381545 7 H 1.073926 2.128339 3.376732 4.107070 3.409050 8 H 2.106861 1.076368 2.106609 3.339208 3.141354 9 H 3.338718 3.141354 3.339208 2.106609 1.076368 10 H 2.418032 3.253963 3.468476 2.708213 2.120213 11 H 2.572061 3.409050 4.107070 3.376732 2.128339 12 H 1.074244 2.120213 2.708213 3.468476 3.253963 13 H 3.376814 2.128193 1.073920 2.572868 3.409081 14 H 2.708394 2.120224 1.074208 2.418672 3.254000 15 H 3.468201 3.254000 2.418672 1.074208 2.120224 16 H 4.106786 3.409081 2.572868 1.073920 2.128193 6 7 8 9 10 6 C 0.000000 7 H 2.572061 0.000000 8 H 3.338718 2.426034 0.000000 9 H 2.106861 3.726032 3.134016 0.000000 10 H 1.074244 2.977674 4.020236 3.048118 0.000000 11 H 1.073926 2.551894 3.726032 2.426034 1.808747 12 H 2.418032 1.808747 3.048118 4.020236 2.192481 13 H 4.106786 4.247913 2.425786 3.725997 4.443998 14 H 3.468201 3.762189 3.048102 4.020250 3.371898 15 H 2.708394 4.444009 4.020250 3.048102 2.561752 16 H 3.376814 4.955571 3.725997 2.425786 3.762112 11 12 13 14 15 11 H 0.000000 12 H 2.977674 0.000000 13 H 4.955571 3.762112 0.000000 14 H 4.444009 2.561752 1.808808 0.000000 15 H 3.762189 3.371898 2.977851 2.192549 0.000000 16 H 4.247913 4.443998 2.552192 2.977851 1.808808 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178471 1.206420 1.070221 2 6 0 -0.414132 -0.000037 1.389516 3 6 0 0.178471 -1.206361 1.070911 4 6 0 0.178471 -1.206361 -1.070911 5 6 0 -0.414132 -0.000037 -1.389516 6 6 0 0.178471 1.206420 -1.070221 7 1 0 -0.340247 2.123986 1.275947 8 1 0 -1.475766 -0.000048 1.567008 9 1 0 -1.475766 -0.000048 -1.567008 10 1 0 1.249821 1.280803 -1.096240 11 1 0 -0.340247 2.123986 -1.275947 12 1 0 1.249821 1.280803 1.096240 13 1 0 -0.340447 -2.123927 1.276096 14 1 0 1.249785 -1.280949 1.096274 15 1 0 1.249785 -1.280949 -1.096274 16 1 0 -0.340447 -2.123927 -1.276096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345328 3.7573892 2.3797364 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8155695103 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:\homework\lab\3rd year\Computational\Mod 3\chair&boat\boatqst2second.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.602802181 A.U. after 1 cycles Convg = 0.5102D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652591. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.22D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.35D-03 6.17D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.95D-05 9.99D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.58D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.56D-11 2.72D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.90D-12 9.23D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.81D-13 2.12D-07. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.61D-02 1.40D-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= 5.00D-03 2.79D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 8.40D-05 2.15D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.36D-07 1.07D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.68D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.02D-11 1.20D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.28D-13 8.18D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.20D-15 5.98D-09. Inverted reduced A of dimension 171 with in-core refinement. Isotropic polarizability for W= 0.000000 62.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16952 -11.16895 -11.16862 -11.16834 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09232 -1.03910 -0.94459 -0.87853 Alpha occ. eigenvalues -- -0.77580 -0.72508 -0.66472 -0.62743 -0.61204 Alpha occ. eigenvalues -- -0.56356 -0.54065 -0.52286 -0.50449 -0.48514 Alpha occ. eigenvalues -- -0.47670 -0.31317 -0.29223 Alpha virt. eigenvalues -- 0.14585 0.17036 0.26436 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34063 0.35700 0.37641 0.38681 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48119 0.53568 Alpha virt. eigenvalues -- 0.59312 0.63303 0.84104 0.87168 0.96821 Alpha virt. eigenvalues -- 0.96905 0.98623 1.00474 1.01010 1.07029 Alpha virt. eigenvalues -- 1.08299 1.09451 1.12952 1.16195 1.18635 Alpha virt. eigenvalues -- 1.25703 1.25815 1.31746 1.32591 1.32658 Alpha virt. eigenvalues -- 1.36847 1.37297 1.37390 1.40835 1.41331 Alpha virt. eigenvalues -- 1.43866 1.46736 1.47409 1.61217 1.78590 Alpha virt. eigenvalues -- 1.84904 1.86597 1.97366 2.11112 2.63473 Alpha virt. eigenvalues -- 2.69550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341860 0.438880 -0.105785 -0.019996 -0.032979 0.081646 2 C 0.438880 5.282015 0.439649 -0.032888 -0.086073 -0.032979 3 C -0.105785 0.439649 5.341675 0.080678 -0.032888 -0.019996 4 C -0.019996 -0.032888 0.080678 5.341675 0.439649 -0.105785 5 C -0.032979 -0.086073 -0.032888 0.439649 5.282015 0.438880 6 C 0.081646 -0.032979 -0.019996 -0.105785 0.438880 5.341860 7 H 0.392452 -0.044226 0.003244 0.000120 0.000418 -0.009507 8 H -0.043406 0.407749 -0.043416 0.000472 -0.000294 0.000473 9 H 0.000473 -0.000294 0.000472 -0.043416 0.407749 -0.043406 10 H -0.016263 -0.000072 0.000332 0.000918 -0.054300 0.395204 11 H -0.009507 0.000418 0.000120 0.003244 -0.044226 0.392452 12 H 0.395204 -0.054300 0.000918 0.000332 -0.000072 -0.016263 13 H 0.003242 -0.044249 0.392474 -0.009441 0.000416 0.000120 14 H 0.000915 -0.054293 0.395245 -0.016194 -0.000078 0.000331 15 H 0.000331 -0.000078 -0.016194 0.395245 -0.054293 0.000915 16 H 0.000120 0.000416 -0.009441 0.392474 -0.044249 0.003242 7 8 9 10 11 12 1 C 0.392452 -0.043406 0.000473 -0.016263 -0.009507 0.395204 2 C -0.044226 0.407749 -0.000294 -0.000072 0.000418 -0.054300 3 C 0.003244 -0.043416 0.000472 0.000332 0.000120 0.000918 4 C 0.000120 0.000472 -0.043416 0.000918 0.003244 0.000332 5 C 0.000418 -0.000294 0.407749 -0.054300 -0.044226 -0.000072 6 C -0.009507 0.000473 -0.043406 0.395204 0.392452 -0.016263 7 H 0.468316 -0.002361 -0.000007 0.000226 -0.000080 -0.023459 8 H -0.002361 0.469568 0.000042 -0.000006 -0.000007 0.002369 9 H -0.000007 0.000042 0.469568 0.002369 -0.002361 -0.000006 10 H 0.000226 -0.000006 0.002369 0.477356 -0.023459 -0.001567 11 H -0.000080 -0.000007 -0.002361 -0.023459 0.468316 0.000226 12 H -0.023459 0.002369 -0.000006 -0.001567 0.000226 0.477356 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000028 0.002369 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003242 0.000915 0.000331 0.000120 2 C -0.044249 -0.054293 -0.000078 0.000416 3 C 0.392474 0.395245 -0.016194 -0.009441 4 C -0.009441 -0.016194 0.395245 0.392474 5 C 0.000416 -0.000078 -0.054293 -0.044249 6 C 0.000120 0.000331 0.000915 0.003242 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001743 -0.000028 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001743 -0.000069 -0.000004 13 H 0.468271 -0.023466 0.000223 -0.000079 14 H -0.023466 0.477279 -0.001563 0.000223 15 H 0.000223 -0.001563 0.477279 -0.023466 16 H -0.000079 0.000223 -0.023466 0.468271 Mulliken atomic charges: 1 1 C -0.427186 2 C -0.219676 3 C -0.427085 4 C -0.427085 5 C -0.219676 6 C -0.427186 7 H 0.214956 8 H 0.208824 9 H 0.208824 10 H 0.217619 11 H 0.214956 12 H 0.217619 13 H 0.214949 14 H 0.217598 15 H 0.217598 16 H 0.214949 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005389 2 C -0.010852 3 C 0.005462 4 C 0.005462 5 C -0.010852 6 C 0.005389 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064310 2 C -0.168415 3 C 0.063927 4 C 0.063927 5 C -0.168415 6 C 0.064310 7 H 0.004812 8 H 0.022872 9 H 0.022872 10 H 0.003637 11 H 0.004812 12 H 0.003637 13 H 0.005046 14 H 0.003811 15 H 0.003811 16 H 0.005046 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072759 2 C -0.145543 3 C 0.072784 4 C 0.072784 5 C -0.145543 6 C 0.072759 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1578 Y= -0.0002 Z= 0.0000 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1388 YY= -35.7141 ZZ= -44.8260 XY= -0.0012 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7542 YY= 3.1789 ZZ= -5.9330 XY= -0.0012 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4122 YYY= -0.0084 ZZZ= 0.0000 XYY= -1.4233 XXY= -0.0027 XXZ= 0.0000 XZZ= -2.2518 YZZ= 0.0072 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1499 YYYY= -307.7558 ZZZZ= -435.3107 XXXY= -0.0051 XXXZ= 0.0000 YYYX= -0.0046 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2299 XXZZ= -76.0121 YYZZ= -116.5144 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0020 N-N= 2.288155695103D+02 E-N=-9.959765290377D+02 KE= 2.312129037647D+02 Symmetry A' KE= 1.154362722484D+02 Symmetry A" KE= 1.157766315162D+02 Exact polarizability: 50.335 -0.017 74.269 0.000 0.000 63.782 Approx polarizability: 47.594 -0.026 74.201 0.000 0.000 59.551 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.6157 -2.4656 -0.0012 -0.0010 -0.0009 4.8434 Low frequencies --- 7.6665 155.4901 381.7643 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -839.6157 155.4893 381.7643 Red. masses -- 8.4542 2.2258 5.4016 Frc consts -- 3.5114 0.0317 0.4638 IR Inten -- 1.5602 0.0000 0.0617 Raman Activ -- 27.0760 0.1964 42.7898 Depolar (P) -- 0.7499 0.7500 0.1874 Depolar (U) -- 0.8571 0.8571 0.3157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 0.01 0.29 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 -0.01 0.29 4 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 -0.01 -0.29 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 0.01 -0.29 7 1 -0.03 0.01 0.02 0.33 0.04 0.05 0.01 0.02 0.28 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.03 0.00 0.36 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.03 0.00 -0.36 10 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 -0.08 11 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 0.01 0.02 -0.28 12 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 0.08 13 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 0.01 -0.02 0.28 14 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 0.08 15 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 -0.08 16 1 0.03 0.01 0.02 0.33 -0.04 -0.05 0.01 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 394.9772 441.6331 459.2791 Red. masses -- 4.5444 2.1404 2.1533 Frc consts -- 0.4177 0.2460 0.2676 IR Inten -- 0.0005 12.0006 0.0038 Raman Activ -- 21.1452 18.3379 1.8299 Depolar (P) -- 0.7500 0.7500 0.1081 Depolar (U) -- 0.8571 0.8571 0.1951 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.21 -0.09 0.00 -0.08 -0.05 0.05 -0.07 2 6 0.00 0.14 0.00 0.01 0.00 0.15 0.12 0.00 0.14 3 6 -0.04 0.16 -0.21 -0.09 0.00 -0.08 -0.05 -0.05 -0.07 4 6 0.04 -0.16 -0.21 0.09 0.00 -0.08 -0.05 -0.05 0.07 5 6 0.00 -0.14 0.00 -0.01 0.00 0.15 0.12 0.00 -0.14 6 6 -0.04 -0.16 0.21 0.09 0.00 -0.08 -0.05 0.05 0.07 7 1 0.04 0.16 0.23 -0.09 0.00 -0.04 -0.14 -0.02 0.03 8 1 0.00 0.17 0.00 0.07 0.00 0.54 0.17 0.00 0.47 9 1 0.00 -0.17 0.00 -0.07 0.00 0.54 0.17 0.00 -0.47 10 1 -0.04 -0.16 0.22 0.09 -0.06 -0.24 -0.06 0.20 0.18 11 1 -0.04 -0.16 0.23 0.09 0.00 -0.04 -0.14 -0.02 -0.03 12 1 0.04 0.16 0.22 -0.09 0.06 -0.24 -0.06 0.20 -0.18 13 1 -0.04 0.16 -0.23 -0.09 0.00 -0.04 -0.14 0.02 0.03 14 1 -0.04 0.17 -0.22 -0.09 -0.06 -0.24 -0.06 -0.20 -0.18 15 1 0.04 -0.17 -0.22 0.09 0.06 -0.24 -0.06 -0.20 0.18 16 1 0.04 -0.16 -0.23 0.09 0.00 -0.04 -0.14 0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.9376 494.2031 858.4608 Red. masses -- 1.7183 1.8134 1.4366 Frc consts -- 0.2142 0.2609 0.6238 IR Inten -- 2.9323 0.0413 0.1256 Raman Activ -- 0.5674 8.1978 5.1354 Depolar (P) -- 0.7500 0.1959 0.7321 Depolar (U) -- 0.8571 0.3276 0.8453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.01 -0.02 0.09 0.05 0.01 -0.04 0.00 2 6 0.12 0.00 -0.03 0.08 0.00 -0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 0.01 -0.02 -0.09 0.05 0.01 0.03 0.00 4 6 0.03 0.09 0.01 -0.02 -0.09 -0.05 0.01 0.03 0.00 5 6 -0.12 0.00 -0.03 0.08 0.00 0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 0.01 -0.02 0.09 -0.05 0.01 -0.04 0.00 7 1 -0.28 -0.04 -0.03 -0.25 -0.03 -0.01 -0.13 -0.03 -0.38 8 1 0.10 0.00 -0.13 0.04 0.00 -0.31 -0.07 0.00 -0.23 9 1 -0.10 0.00 -0.13 0.04 0.00 0.31 -0.07 0.00 0.23 10 1 0.05 -0.36 0.09 -0.04 0.32 -0.12 0.00 0.08 -0.21 11 1 0.28 0.04 -0.03 -0.25 -0.03 0.01 -0.13 -0.03 0.38 12 1 -0.05 0.36 0.09 -0.04 0.32 0.12 0.00 0.08 0.21 13 1 -0.28 0.04 -0.03 -0.25 0.03 -0.01 -0.13 0.03 -0.38 14 1 -0.05 -0.36 0.09 -0.04 -0.32 0.12 0.01 -0.08 0.22 15 1 0.05 0.36 0.09 -0.04 -0.32 -0.12 0.01 -0.08 -0.22 16 1 0.28 -0.04 -0.03 -0.25 0.03 0.01 -0.13 0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.0274 872.0616 886.0048 Red. masses -- 1.2597 1.4572 1.0879 Frc consts -- 0.5554 0.6529 0.5032 IR Inten -- 15.8268 71.2182 7.2881 Raman Activ -- 1.1486 6.2686 0.6259 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 2 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 3 6 0.03 -0.03 0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.01 4 6 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 5 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 6 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 7 1 0.04 0.06 -0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 8 1 0.00 0.06 0.00 -0.09 0.00 -0.38 0.00 0.09 0.00 9 1 0.00 0.06 0.00 0.09 0.00 -0.38 0.00 0.09 0.00 10 1 -0.03 -0.12 0.37 -0.02 -0.02 0.12 0.02 0.18 -0.19 11 1 0.04 0.06 0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.37 12 1 -0.03 -0.12 -0.37 0.02 0.02 0.12 0.02 0.18 0.19 13 1 -0.04 0.06 0.29 -0.04 -0.01 -0.38 0.20 -0.07 0.37 14 1 0.03 -0.12 0.37 0.02 -0.02 0.12 -0.02 0.18 -0.19 15 1 0.03 -0.12 -0.37 -0.02 0.02 0.12 -0.02 0.18 0.19 16 1 -0.04 0.06 -0.29 0.04 0.01 -0.38 0.20 -0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.0115 1084.9098 1105.9012 Red. masses -- 1.2284 1.0428 1.8258 Frc consts -- 0.6965 0.7232 1.3156 IR Inten -- 0.0003 0.0003 2.6510 Raman Activ -- 0.7809 3.8079 6.9927 Depolar (P) -- 0.7500 0.7500 0.0547 Depolar (U) -- 0.8571 0.8571 0.1036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 -0.01 0.01 -0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 0.01 0.01 0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 0.01 0.01 0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.11 -0.04 7 1 0.19 0.11 0.27 -0.15 -0.15 0.25 -0.23 -0.20 -0.18 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 0.41 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 -0.41 10 1 0.04 0.20 -0.27 -0.01 -0.26 -0.24 -0.01 0.07 0.09 11 1 -0.19 -0.11 0.27 0.15 0.15 0.25 -0.23 -0.20 0.18 12 1 -0.04 -0.20 -0.27 0.01 0.26 -0.24 -0.01 0.07 -0.09 13 1 -0.19 0.11 -0.27 0.15 -0.16 -0.25 -0.23 0.20 -0.18 14 1 0.04 -0.20 0.27 -0.01 0.26 0.24 -0.01 -0.07 -0.10 15 1 -0.04 0.20 0.27 0.01 -0.26 0.24 -0.01 -0.07 0.10 16 1 0.19 -0.11 -0.27 -0.15 0.16 -0.25 -0.23 0.20 0.18 16 17 18 A' A" A' Frequencies -- 1118.9983 1131.1461 1160.3082 Red. masses -- 1.0768 1.9124 1.2585 Frc consts -- 0.7944 1.4417 0.9983 IR Inten -- 0.2063 26.5377 0.1530 Raman Activ -- 0.0003 0.1089 19.4953 Depolar (P) -- 0.2272 0.7500 0.3150 Depolar (U) -- 0.3703 0.8571 0.4791 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 -0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 0.03 3 6 -0.03 -0.02 0.01 -0.01 -0.14 0.01 0.00 0.06 -0.03 4 6 -0.03 -0.02 -0.01 0.01 0.14 0.01 0.00 0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 0.03 0.02 0.00 -0.03 6 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 -0.06 0.03 7 1 -0.16 -0.17 0.19 0.27 0.32 -0.05 -0.10 -0.20 0.36 8 1 0.00 0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 -0.12 9 1 0.00 0.26 0.00 0.07 0.00 -0.18 0.00 0.00 0.12 10 1 0.01 0.25 0.25 -0.01 0.08 -0.17 -0.01 0.03 -0.24 11 1 -0.16 -0.17 -0.19 -0.27 -0.32 -0.05 -0.10 -0.20 -0.36 12 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24 13 1 0.15 -0.16 -0.19 0.27 -0.32 -0.05 -0.10 0.20 0.36 14 1 -0.01 0.25 0.25 0.01 0.08 -0.17 -0.01 -0.03 0.24 15 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 16 1 0.15 -0.16 0.19 -0.27 0.32 -0.05 -0.10 0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.4548 1188.1188 1197.5774 Red. masses -- 1.2213 1.2203 1.2366 Frc consts -- 0.9724 1.0149 1.0449 IR Inten -- 31.3884 0.0000 0.0081 Raman Activ -- 2.9812 5.5025 6.9232 Depolar (P) -- 0.7500 0.1571 0.7500 Depolar (U) -- 0.8571 0.2716 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.02 0.04 -0.02 0.00 0.01 -0.07 2 6 -0.04 0.00 -0.06 -0.05 0.00 -0.03 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 0.02 -0.04 -0.02 0.00 0.01 0.07 4 6 -0.03 0.02 0.03 0.02 -0.04 0.02 0.00 -0.01 0.07 5 6 0.04 0.00 -0.06 -0.05 0.00 0.03 0.00 -0.01 0.00 6 6 -0.03 -0.02 0.03 0.02 0.04 0.02 0.00 -0.01 -0.07 7 1 -0.02 0.07 -0.35 0.02 0.06 -0.04 0.04 -0.05 0.33 8 1 0.05 0.00 0.46 0.03 0.00 0.44 0.00 0.02 0.00 9 1 -0.05 0.00 0.46 0.03 0.00 -0.44 0.00 -0.02 0.00 10 1 -0.03 -0.02 0.09 0.03 0.02 -0.38 0.00 0.02 0.36 11 1 0.02 -0.07 -0.35 0.02 0.06 0.04 -0.04 0.05 0.33 12 1 0.03 0.02 0.09 0.03 0.02 0.38 0.00 -0.02 0.36 13 1 -0.02 -0.07 -0.35 0.02 -0.06 -0.04 -0.04 -0.05 -0.33 14 1 0.03 -0.02 0.09 0.03 -0.02 0.38 0.00 -0.02 -0.37 15 1 -0.03 0.02 0.09 0.03 -0.02 -0.38 0.00 0.02 -0.37 16 1 0.02 0.07 -0.35 0.02 -0.06 0.04 0.04 0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1217.9311 1396.3421 1403.0616 Red. masses -- 1.2707 1.4493 2.0932 Frc consts -- 1.1106 1.6649 2.4278 IR Inten -- 20.4452 3.4964 2.1325 Raman Activ -- 3.2272 7.0261 2.5817 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 3 6 0.00 0.03 0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 6 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 7 1 -0.10 -0.05 -0.14 -0.06 -0.08 0.11 -0.04 -0.07 0.15 8 1 -0.02 0.00 -0.15 0.00 0.50 0.00 -0.18 0.00 0.04 9 1 0.02 0.00 -0.15 0.00 0.50 0.00 0.18 0.00 0.04 10 1 0.01 -0.06 -0.45 -0.05 -0.20 -0.23 -0.07 -0.41 -0.06 11 1 0.10 0.05 -0.14 -0.06 -0.08 -0.11 0.04 0.07 0.15 12 1 -0.01 0.06 -0.45 -0.05 -0.20 0.23 0.07 0.41 -0.06 13 1 -0.09 0.05 -0.13 0.06 -0.08 -0.11 -0.04 0.07 0.15 14 1 -0.01 -0.06 -0.44 0.05 -0.19 -0.23 0.07 -0.41 -0.06 15 1 0.01 0.06 -0.44 0.05 -0.19 0.23 -0.07 0.41 -0.06 16 1 0.09 -0.05 -0.13 0.06 -0.08 0.11 0.04 -0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.5738 1423.4915 1582.9586 Red. masses -- 1.8772 1.3466 1.3353 Frc consts -- 2.2225 1.6077 1.9713 IR Inten -- 0.1060 0.0000 10.4416 Raman Activ -- 9.9511 9.0263 0.0179 Depolar (P) -- 0.0503 0.7500 0.7402 Depolar (U) -- 0.0958 0.8571 0.8507 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 -0.05 -0.04 0.02 0.03 -0.01 -0.02 2 6 -0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.08 -0.01 -0.01 0.06 -0.04 -0.02 -0.03 -0.01 0.02 4 6 0.08 -0.01 0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.02 5 6 -0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.08 0.01 0.01 0.05 0.04 0.02 0.03 -0.01 0.02 7 1 -0.06 -0.08 0.10 -0.06 -0.05 -0.01 -0.24 -0.19 0.08 8 1 -0.17 0.00 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.17 0.00 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.06 0.39 0.20 0.05 0.19 0.02 0.03 -0.15 0.01 11 1 -0.06 -0.08 -0.10 0.06 0.05 -0.01 -0.24 -0.19 -0.08 12 1 0.06 0.39 -0.20 -0.05 -0.19 0.02 0.03 -0.15 -0.01 13 1 -0.06 0.08 0.10 0.06 -0.05 0.01 0.24 -0.19 -0.08 14 1 0.06 -0.39 -0.20 0.05 -0.20 -0.03 -0.03 -0.15 0.01 15 1 0.06 -0.39 0.20 -0.05 0.20 -0.03 -0.03 -0.15 -0.01 16 1 -0.06 0.08 -0.10 -0.06 0.05 0.01 0.24 -0.19 0.08 28 29 30 A" A" A' Frequencies -- 1599.6744 1671.3959 1686.9320 Red. masses -- 1.1982 1.2693 1.4399 Frc consts -- 1.8065 2.0892 2.4142 IR Inten -- 0.0000 0.5684 1.8624 Raman Activ -- 9.3937 3.5210 20.6841 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.04 0.06 -0.01 0.04 0.09 0.01 2 6 0.00 0.08 0.00 -0.03 0.00 0.02 -0.01 -0.09 0.01 3 6 -0.03 0.01 0.00 0.04 -0.06 -0.01 0.00 0.04 -0.02 4 6 0.03 -0.01 0.00 -0.04 0.06 -0.01 0.00 0.04 0.02 5 6 0.00 -0.08 0.00 0.03 0.00 0.02 -0.01 -0.09 -0.01 6 6 -0.03 -0.01 0.00 -0.04 -0.06 -0.01 0.04 0.09 -0.01 7 1 -0.30 -0.19 0.03 -0.33 -0.16 0.03 -0.40 -0.14 -0.05 8 1 0.00 -0.29 0.00 -0.04 0.00 0.00 -0.02 0.21 0.00 9 1 0.00 0.29 0.00 0.04 0.00 0.00 -0.02 0.21 0.00 10 1 -0.04 0.26 -0.05 -0.06 0.32 -0.04 0.08 -0.45 0.11 11 1 0.30 0.19 0.03 0.33 0.16 0.03 -0.40 -0.14 0.05 12 1 0.04 -0.26 -0.05 0.06 -0.32 -0.04 0.08 -0.45 -0.11 13 1 0.30 -0.19 -0.03 -0.33 0.16 0.03 0.07 0.01 0.06 14 1 -0.04 -0.26 0.05 0.06 0.32 -0.04 -0.01 -0.13 0.05 15 1 0.04 0.26 0.05 -0.06 -0.32 -0.04 -0.01 -0.13 -0.05 16 1 -0.30 0.19 -0.03 0.33 -0.16 0.03 0.07 0.01 -0.06 31 32 33 A' A" A" Frequencies -- 1687.1297 1747.5951 3302.0889 Red. masses -- 1.2897 2.8559 1.0710 Frc consts -- 2.1629 5.1389 6.8804 IR Inten -- 6.6528 0.0000 0.4117 Raman Activ -- 13.2431 22.6933 20.6871 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.03 0.12 -0.02 0.01 0.02 0.00 2 6 -0.02 0.04 0.02 0.00 -0.22 0.00 0.04 0.00 -0.01 3 6 0.04 -0.08 0.00 -0.03 0.12 0.02 0.00 -0.02 0.00 4 6 0.04 -0.08 0.00 0.03 -0.12 0.02 0.00 0.02 0.00 5 6 -0.02 0.04 -0.02 0.00 0.22 0.00 -0.04 0.00 -0.01 6 6 0.02 0.02 0.01 -0.03 -0.12 -0.02 -0.01 -0.02 0.00 7 1 -0.18 -0.11 0.04 -0.20 0.00 -0.01 0.14 -0.23 -0.05 8 1 -0.03 -0.10 0.00 0.00 0.38 0.00 -0.54 0.00 0.09 9 1 -0.03 -0.10 0.00 0.00 -0.38 0.00 0.54 0.00 0.09 10 1 0.03 -0.14 0.02 -0.07 0.30 -0.01 0.21 0.01 0.00 11 1 -0.18 -0.11 -0.04 0.20 0.00 -0.01 -0.14 0.23 -0.05 12 1 0.03 -0.14 -0.02 0.07 -0.30 -0.01 -0.21 -0.01 0.00 13 1 -0.41 0.17 -0.01 0.20 0.00 0.01 0.12 0.20 -0.04 14 1 0.08 0.43 -0.10 -0.08 -0.30 0.01 -0.16 0.01 0.00 15 1 0.08 0.43 0.10 0.08 0.30 0.01 0.16 -0.01 0.00 16 1 -0.41 0.17 0.01 -0.20 0.00 0.01 -0.12 -0.20 -0.04 34 35 36 A" A' A" Frequencies -- 3303.0149 3307.3771 3309.1129 Red. masses -- 1.0590 1.0816 1.0752 Frc consts -- 6.8074 6.9707 6.9371 IR Inten -- 0.0275 27.4016 31.0748 Raman Activ -- 26.8353 77.6021 2.1484 Depolar (P) -- 0.7500 0.7008 0.7500 Depolar (U) -- 0.8571 0.8241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.04 0.00 0.01 3 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 7 1 0.15 -0.25 -0.05 -0.09 0.15 0.03 0.10 -0.16 -0.03 8 1 0.04 0.00 -0.01 0.64 0.00 -0.11 0.41 0.00 -0.07 9 1 -0.04 0.00 -0.01 0.64 0.00 0.11 -0.41 0.00 -0.07 10 1 0.39 0.02 0.00 0.06 0.00 0.00 0.34 0.02 0.00 11 1 -0.15 0.25 -0.05 -0.09 0.15 -0.03 -0.10 0.16 -0.03 12 1 -0.39 -0.02 0.00 0.06 0.00 0.00 -0.34 -0.02 0.00 13 1 -0.16 -0.27 0.06 -0.09 -0.15 0.03 0.10 0.18 -0.03 14 1 0.40 -0.02 0.00 0.06 0.00 0.00 -0.36 0.02 0.00 15 1 -0.40 0.02 0.00 0.06 0.00 0.00 0.36 -0.02 0.00 16 1 0.16 0.27 0.06 -0.09 -0.15 -0.03 -0.10 -0.18 -0.03 37 38 39 A' A' A" Frequencies -- 3317.6082 3324.7505 3380.0163 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8459 6.9322 7.5058 IR Inten -- 30.8591 1.1094 0.0013 Raman Activ -- 0.3860 361.6634 23.4407 Depolar (P) -- 0.4930 0.0785 0.7500 Depolar (U) -- 0.6604 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 4 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.17 -0.29 -0.06 -0.15 0.26 0.05 -0.19 0.35 0.07 8 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.35 0.02 0.00 0.31 0.03 0.00 11 1 0.17 -0.29 0.06 -0.15 0.26 -0.05 0.19 -0.35 0.07 12 1 -0.37 -0.02 0.00 0.35 0.02 0.00 -0.31 -0.03 0.00 13 1 -0.17 -0.28 0.06 -0.16 -0.27 0.06 0.18 0.33 -0.07 14 1 0.36 -0.02 0.00 0.36 -0.02 0.00 0.30 -0.02 0.00 15 1 0.36 -0.02 0.00 0.36 -0.02 0.00 -0.30 0.02 0.00 16 1 -0.17 -0.28 -0.06 -0.16 -0.27 -0.06 -0.18 -0.33 -0.07 40 41 42 A" A' A' Frequencies -- 3384.1136 3397.0457 3403.8667 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5223 7.5742 7.6040 IR Inten -- 1.5589 12.5304 40.0178 Raman Activ -- 36.0099 92.0505 97.7027 Depolar (P) -- 0.7500 0.7499 0.6041 Depolar (U) -- 0.8571 0.8571 0.7532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 0.00 4 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 7 1 0.18 -0.32 -0.07 0.18 -0.32 -0.07 -0.16 0.30 0.06 8 1 0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 0.02 9 1 -0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 10 1 -0.29 -0.03 0.00 0.34 0.03 0.00 -0.33 -0.03 0.00 11 1 -0.18 0.32 -0.07 0.18 -0.32 0.07 -0.16 0.30 -0.06 12 1 0.29 0.03 0.00 0.34 0.03 0.00 -0.33 -0.03 0.00 13 1 0.19 0.34 -0.07 -0.17 -0.31 0.07 -0.17 -0.31 0.06 14 1 0.31 -0.03 0.00 -0.33 0.03 0.00 -0.35 0.03 0.00 15 1 -0.31 0.03 0.00 -0.33 0.03 0.00 -0.35 0.03 0.00 16 1 -0.19 -0.34 -0.07 -0.17 -0.31 -0.07 -0.17 -0.31 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.99937 480.31788 758.37862 X 0.00000 0.00002 1.00000 Y 0.00000 1.00000 -0.00002 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21762 0.18033 0.11421 Rotational constants (GHZ): 4.53453 3.75739 2.37974 1 imaginary frequencies ignored. Zero-point vibrational energy 398729.4 (Joules/Mol) 95.29861 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.71 549.27 568.28 635.41 660.80 (Kelvin) 661.75 711.05 1235.13 1244.58 1254.70 1274.76 1411.46 1560.94 1591.14 1609.99 1627.46 1669.42 1672.51 1709.44 1723.04 1752.33 2009.02 2018.69 2039.57 2048.08 2277.52 2301.57 2404.76 2427.12 2427.40 2514.40 4750.96 4752.30 4758.57 4761.07 4773.29 4783.57 4863.08 4868.98 4887.58 4897.40 Zero-point correction= 0.151868 (Hartree/Particle) Thermal correction to Energy= 0.157497 Thermal correction to Enthalpy= 0.158442 Thermal correction to Gibbs Free Energy= 0.123023 Sum of electronic and zero-point Energies= -231.450934 Sum of electronic and thermal Energies= -231.445305 Sum of electronic and thermal Enthalpies= -231.444361 Sum of electronic and thermal Free Energies= -231.479780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.831 21.564 74.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 97.054 15.603 8.941 Vibration 1 0.620 1.897 2.604 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.801 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.259195D-56 -56.586373 -130.294938 Total V=0 0.185314D+14 13.267907 30.550485 Vib (Bot) 0.650631D-69 -69.186665 -159.308184 Vib (Bot) 1 0.130197D+01 0.114601 0.263878 Vib (Bot) 2 0.473020D+00 -0.325120 -0.748617 Vib (Bot) 3 0.452910D+00 -0.343988 -0.792061 Vib (Bot) 4 0.390927D+00 -0.407904 -0.939235 Vib (Bot) 5 0.370558D+00 -0.431144 -0.992746 Vib (Bot) 6 0.369826D+00 -0.432003 -0.994723 Vib (Bot) 7 0.334269D+00 -0.475904 -1.095809 Vib (V=0) 0.465173D+01 0.667615 1.537240 Vib (V=0) 1 0.189468D+01 0.277535 0.639048 Vib (V=0) 2 0.118829D+01 0.074924 0.172518 Vib (V=0) 3 0.117463D+01 0.069902 0.160954 Vib (V=0) 4 0.113468D+01 0.054875 0.126354 Vib (V=0) 5 0.112234D+01 0.050126 0.115420 Vib (V=0) 6 0.112191D+01 0.049958 0.115032 Vib (V=0) 7 0.110144D+01 0.041963 0.096623 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136300D+06 5.134495 11.822612 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288250 -0.000083461 -0.000087369 2 6 -0.000238532 -0.000101790 0.000059403 3 6 0.000032883 0.000158129 -0.000035078 4 6 0.000077936 0.000138293 -0.000046016 5 6 0.000093749 -0.000248085 -0.000021270 6 6 -0.000264451 0.000159879 0.000046819 7 1 -0.000045631 0.000002558 0.000018932 8 1 0.000044122 -0.000019359 -0.000004321 9 1 -0.000041598 0.000018381 0.000016490 10 1 0.000051504 -0.000009854 -0.000012639 11 1 0.000036352 -0.000033538 -0.000000972 12 1 -0.000042544 0.000031552 0.000010195 13 1 -0.000040138 0.000008486 0.000029291 14 1 -0.000005458 0.000006989 0.000010659 15 1 0.000012299 -0.000000830 0.000006347 16 1 0.000041258 -0.000027350 0.000009529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288250 RMS 0.000092696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132970 RMS 0.000033650 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 --- -0.07797 0.00295 0.00919 0.01562 0.01651 Eigenvalues --- 0.01701 0.03077 0.03118 0.03762 0.03991 Eigenvalues --- 0.04917 0.04990 0.05479 0.05884 0.06439 Eigenvalues --- 0.06455 0.06616 0.06641 0.06911 0.07528 Eigenvalues --- 0.08516 0.08729 0.10139 0.13067 0.13197 Eigenvalues --- 0.14250 0.16293 0.22094 0.38556 0.38613 Eigenvalues --- 0.38965 0.39094 0.39281 0.39614 0.39771 Eigenvalues --- 0.39806 0.39886 0.40188 0.40267 0.48024 Eigenvalues --- 0.48503 0.57788 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 -0.55552 0.55491 0.15006 0.15006 -0.14978 R10 D6 D41 D34 D21 1 -0.14978 -0.11750 0.11750 0.11737 -0.11737 Angle between quadratic step and forces= 75.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033446 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 9.30D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.00003 0.00000 -0.00019 -0.00019 2.61055 R2 4.04485 -0.00011 0.00000 -0.00087 -0.00087 4.04398 R3 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.03003 -0.00001 0.00000 0.00001 0.00001 2.03003 R5 2.61022 -0.00013 0.00000 0.00033 0.00033 2.61055 R6 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R7 4.04746 0.00012 0.00000 -0.00348 -0.00348 4.04398 R8 2.02941 -0.00001 0.00000 0.00003 0.00003 2.02944 R9 2.02996 0.00000 0.00000 0.00008 0.00008 2.03003 R10 2.61022 -0.00013 0.00000 0.00033 0.00033 2.61055 R11 2.02996 0.00000 0.00000 0.00008 0.00008 2.03003 R12 2.02941 -0.00001 0.00000 0.00003 0.00003 2.02944 R13 2.61074 0.00003 0.00000 -0.00019 -0.00019 2.61055 R14 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R15 2.03003 -0.00001 0.00000 0.00001 0.00001 2.03003 R16 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 A1 1.80402 0.00003 0.00000 0.00040 0.00040 1.80442 A2 2.08824 -0.00002 0.00000 -0.00015 -0.00015 2.08810 A3 2.07448 -0.00001 0.00000 -0.00009 -0.00009 2.07439 A4 1.76355 0.00002 0.00000 0.00051 0.00051 1.76406 A5 1.59502 0.00001 0.00000 0.00010 0.00010 1.59512 A6 2.00194 -0.00001 0.00000 -0.00029 -0.00029 2.00165 A7 2.12389 0.00001 0.00000 -0.00010 -0.00010 2.12379 A8 2.05013 -0.00001 0.00000 -0.00024 -0.00024 2.04989 A9 2.05012 -0.00001 0.00000 -0.00023 -0.00023 2.04989 A10 1.80355 0.00000 0.00000 0.00086 0.00086 1.80442 A11 2.08842 0.00000 0.00000 -0.00032 -0.00032 2.08810 A12 2.07495 -0.00001 0.00000 -0.00056 -0.00057 2.07439 A13 1.76304 0.00004 0.00000 0.00102 0.00102 1.76406 A14 1.59441 -0.00001 0.00000 0.00072 0.00072 1.59513 A15 2.00211 0.00000 0.00000 -0.00045 -0.00046 2.00165 A16 1.80355 0.00000 0.00000 0.00086 0.00086 1.80442 A17 1.59441 -0.00001 0.00000 0.00072 0.00072 1.59513 A18 1.76304 0.00004 0.00000 0.00102 0.00102 1.76406 A19 2.07495 -0.00001 0.00000 -0.00056 -0.00057 2.07439 A20 2.08842 0.00000 0.00000 -0.00032 -0.00032 2.08810 A21 2.00211 0.00000 0.00000 -0.00045 -0.00046 2.00165 A22 2.12389 0.00001 0.00000 -0.00010 -0.00010 2.12379 A23 2.05012 -0.00001 0.00000 -0.00023 -0.00023 2.04989 A24 2.05013 -0.00001 0.00000 -0.00024 -0.00024 2.04989 A25 1.80402 0.00003 0.00000 0.00040 0.00040 1.80442 A26 1.59502 0.00001 0.00000 0.00010 0.00010 1.59512 A27 1.76355 0.00002 0.00000 0.00051 0.00051 1.76406 A28 2.07448 -0.00001 0.00000 -0.00009 -0.00009 2.07439 A29 2.08824 -0.00002 0.00000 -0.00015 -0.00015 2.08810 A30 2.00194 -0.00001 0.00000 -0.00029 -0.00029 2.00165 D1 1.13153 -0.00003 0.00000 -0.00138 -0.00138 1.13015 D2 -1.63839 0.00001 0.00000 0.00039 0.00039 -1.63801 D3 3.07248 0.00001 0.00000 -0.00054 -0.00054 3.07194 D4 0.30256 0.00005 0.00000 0.00123 0.00123 0.30379 D5 -0.59929 -0.00006 0.00000 -0.00171 -0.00171 -0.60100 D6 2.91398 -0.00002 0.00000 0.00006 0.00006 2.91403 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D9 2.17049 0.00000 0.00000 0.00021 0.00021 2.17070 D10 -2.17049 0.00000 0.00000 -0.00021 -0.00021 -2.17070 D11 2.01601 0.00000 0.00000 -0.00021 -0.00021 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01601 0.00000 0.00000 0.00021 0.00021 -2.01580 D16 -1.13129 0.00005 0.00000 0.00115 0.00115 -1.13015 D17 -3.07136 0.00000 0.00000 -0.00058 -0.00058 -3.07194 D18 0.59867 0.00003 0.00000 0.00233 0.00233 0.60100 D19 1.63863 0.00001 0.00000 -0.00063 -0.00063 1.63801 D20 -0.30144 -0.00004 0.00000 -0.00235 -0.00235 -0.30379 D21 -2.91459 -0.00001 0.00000 0.00055 0.00055 -2.91403 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09693 -0.00001 0.00000 -0.00024 -0.00024 2.09669 D24 -2.17028 -0.00001 0.00000 -0.00042 -0.00042 -2.17070 D25 2.17028 0.00001 0.00000 0.00042 0.00042 2.17070 D26 -2.01598 0.00000 0.00000 0.00018 0.00018 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09693 0.00001 0.00000 0.00024 0.00024 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01598 0.00000 0.00000 -0.00018 -0.00018 2.01580 D31 1.13129 -0.00005 0.00000 -0.00115 -0.00115 1.13015 D32 -1.63863 -0.00001 0.00000 0.00063 0.00063 -1.63801 D33 -0.59867 -0.00003 0.00000 -0.00233 -0.00233 -0.60100 D34 2.91459 0.00001 0.00000 -0.00055 -0.00055 2.91403 D35 3.07136 0.00000 0.00000 0.00058 0.00058 3.07194 D36 0.30144 0.00004 0.00000 0.00235 0.00235 0.30379 D37 -1.13153 0.00003 0.00000 0.00138 0.00138 -1.13015 D38 0.59929 0.00006 0.00000 0.00171 0.00171 0.60100 D39 -3.07248 -0.00001 0.00000 0.00054 0.00054 -3.07194 D40 1.63839 -0.00001 0.00000 -0.00039 -0.00039 1.63801 D41 -2.91398 0.00002 0.00000 -0.00006 -0.00006 -2.91403 D42 -0.30256 -0.00005 0.00000 -0.00123 -0.00123 -0.30379 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001559 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-3.092068D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1404 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1418 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3627 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6476 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.859 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0441 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3879 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7026 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6901 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.464 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4633 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.336 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6576 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8859 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0147 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3529 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.7123 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.336 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3529 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0147 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8859 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6576 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.7123 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6901 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4633 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.464 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3627 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3879 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0441 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.859 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6476 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7026 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.8318 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.873 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0402 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3354 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.3366 -DE/DX = -0.0001 ! ! D6 D(12,1,2,8) 166.9586 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1316 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3597 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3597 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5087 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1316 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5087 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.8183 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9761 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3014 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8867 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2712 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9936 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1451 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3478 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3478 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5071 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1451 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5071 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8183 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8867 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3014 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9936 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9761 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2712 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.8318 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3366 -DE/DX = 0.0001 ! ! D39 D(4,5,6,11) -176.0402 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.873 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9586 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3354 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-145|Freq|RHF|3-21G|C6H10|YC5410|06-Feb-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||boat opt attemp t 2||0,1|C,-0.8454720921,2.2604764359,1.9093379162|C,-1.5902453436,2.0 068231875,0.7737151426|C,-1.8964002706,0.7189157886,0.3794179375|C,0.0 171720183,-0.1235812127,-0.0851731416|C,0.8926305619,0.9136763454,0.17 09043666|C,1.0668657712,1.4185229207,1.4450465399|H,-0.5723569591,3.27 06192592,2.1508680281|H,-1.6311631405,2.7783687164,0.0243075892|H,1.16 88662694,1.5455872872,-0.6555040347|H,1.0037513137,0.747661792,2.28168 45375|H,1.707585847,2.2668186773,1.5973268346|H,-0.955080426,1.6100853 733,2.7572640372|H,-2.4216324692,0.5562794477,-0.5430702845|H,-2.07026 64114,-0.0269062766,1.1327054819|H,-0.1113737446,-0.8893566826,0.65711 11899|H,-0.1414231036,-0.4476384936,-1.0966761953||Version=EM64W-G09Re vC.01|State=1-A'|HF=-231.6028022|RMSD=5.102e-010|RMSF=9.270e-005|ZeroP oint=0.151868|Thermal=0.1574975|Dipole=-0.0069232,-0.0410988,0.046014| DipoleDeriv=0.064005,-0.0630768,-0.0347514,0.1341762,0.0700593,-0.0272 165,-0.1198304,0.0620327,0.0588664,-0.4853724,0.199856,0.0829972,0.032 7859,0.0062467,-0.1026584,0.251058,-0.2171881,-0.0261192,0.1021968,-0. 007026,0.0659347,0.0735281,-0.0210111,-0.0523167,-0.1272631,0.0486154, 0.1105945,0.0278805,-0.0298095,-0.0542285,-0.1089353,0.0837594,0.05283 17,0.1363789,-0.053984,0.0801403,-0.4353948,0.1731466,0.0734322,0.3402 067,-0.1270311,-0.1784273,-0.0946106,-0.0638566,0.057181,0.0816385,0.0 792298,0.006945,-0.119535,0.1156898,0.0141386,0.0947657,-0.0688836,-0. 0043976,0.0908564,0.0007428,0.0136052,-0.0243237,-0.0982244,-0.0656631 ,0.0004396,-0.0514355,0.0218043,0.1395729,-0.0526482,-0.0156949,0.0133 693,-0.0447874,0.0760976,-0.082132,0.1213918,-0.0261701,0.1164779,-0.0 508396,-0.0012335,-0.116863,0.0162311,0.1038181,0.0652144,0.0585485,-0 .0640936,0.0456639,-0.0596499,-0.0129073,-0.0002156,-0.0051273,0.08979 19,-0.0364905,0.0602398,-0.0296253,-0.0381911,-0.1039146,-0.0538101,-0 .0844747,-0.0006487,-0.0075837,-0.0304409,0.0013642,0.0532761,0.086650 5,-0.0011125,0.0282071,-0.0394752,-0.0215597,0.0768408,0.0135787,0.019 6023,-0.0541795,-0.0206424,-0.0502896,-0.0996583,-0.0269606,0.0653078, 0.0044294,-0.0850027,-0.0108807,-0.0295286,0.0399553,-0.0416057,-0.037 237,-0.0538297,-0.000804,0.0606185,0.0280923,0.0830013,-0.0277174,0.09 09015,-0.0059567,0.0196756,-0.0147068,-0.0435996,0.020617,-0.0076189,0 .0846231,-0.0358679,0.0938014,0.0129541,0.018724,-0.0047465,0.005499,- 0.0653178,-0.0061385,-0.0731906,-0.0841635|Polar=65.6056974,1.9379293, 62.2032161,3.9967608,10.8452025,60.5772312|PolarDeriv=-7.0082832,2.633 0868,3.8729659,-0.7559857,-3.3460419,-7.695427,1.0216367,-2.8489779,-0 .7079601,-1.3103288,0.0637609,5.0381871,-0.1519358,-2.3748865,4.021741 9,-2.9664649,5.1590417,0.4359247,-1.4481755,4.6955904,-4.3399331,2.758 5628,0.6088615,2.4361689,6.2023801,-1.1431297,-4.7838966,3.3549638,0.3 800018,0.1663166,2.9108549,-0.307589,-4.2589323,1.9799432,-4.730076,2. 2417884,-11.4601572,-2.1357702,-4.3295332,0.9744692,-1.5174158,3.83896 39,-1.8788185,-0.0159222,7.2694522,-4.1128764,0.5612446,-2.0753411,1.7 83343,0.1447309,0.9469285,-0.1424596,3.3654491,-0.3267794,7.5507798,0. 7391416,8.3085282,-0.4066961,1.2270332,-5.4696056,-0.7491792,3.7331701 ,-4.5520087,2.0195145,-5.3122629,-1.2194396,-0.2463322,0.5959384,-3.63 46216,2.0881915,1.3092399,0.8604731,2.3775707,-3.845614,-1.5467182,-4. 4131551,1.1197545,2.6286888,-4.7229195,-2.0894225,-0.0778643,0.8276864 ,4.7884752,3.3866629,-6.2854895,-2.5220714,0.4414472,-1.2248123,-0.751 6817,5.0840121,9.0692482,-3.5624035,-2.8885697,3.2010322,1.2394202,5.7 097689,-2.578134,1.8466446,-0.1381941,-1.2679516,-3.5904308,-1.9353686 ,4.6549031,3.4657241,0.1565128,1.612615,-0.377175,-6.0221023,1.1314594 ,1.3271552,0.8346225,0.3607615,0.8064804,1.0485064,-0.0557158,0.599535 2,8.6895305,0.2815645,3.1064752,1.0526853,-0.3938434,0.3150922,1.59969 16,0.210742,2.0969644,2.0468899,-0.6175351,0.8389687,-0.0350449,-1.070 947,-0.3523243,0.0489548,0.3426631,-1.2942631,4.8723014,0.8948309,-2.6 084479,1.6126833,-0.4980053,1.0182849,-2.791653,-1.1075142,3.147764,-3 .1733952,1.5408011,1.1517697,0.2371584,-1.3609219,-0.0812648,0.8759784 ,1.0657327,1.3867117,1.9460992,-1.5140082,-2.4742393,2.3815941,-1.1866 891,-1.117025,-1.0124489,2.4439821,2.066907,-5.0548106,0.2293919,-0.02 82648,0.7018764,1.3644517,-0.5061993,-0.5028843,0.0537468,0.9015913,-2 .2049255,-0.7401515,2.5691358,-2.0091147,1.0036865,-0.4580718,0.828390 7,1.9711616,-1.8196114,5.3890747,4.4544416,3.702258,1.7199719,1.089099 2,0.5361955,0.0966794,3.5879782,3.2536506,4.0519735,1.1099243,1.275446 7,0.6127924,0.6892411,0.3763041,0.4567419,1.785372,1.0345858,1.3161171 ,0.0671251,-0.9530139,-0.3484398,1.673013,0.7849059,-0.0994584,-0.6488 797,-0.0505125,-0.3955678,0.3977247,1.8526559,-2.7595948,-0.0878549,0. 4601478,0.6917782,-1.1020354,-0.860541,6.8136817,-3.2184098,-0.958817, 0.0174176,-3.4404035,-0.3280733,-2.1159524,-0.9363269,-1.6525695,-1.09 17519,-0.2430901,-1.2582743,-0.5070638,-3.2887148,-0.8119177,-0.474601 2,-3.7070364,-1.2736482,-5.1072499,-1.1068938,-1.7810826,0.0908901,0.6 700966,0.7021374,-1.2207385,-1.7395922,-2.3334393,-4.1405289,0.6634673 ,1.4681118,-0.6090721,0.7448228,1.2188042,1.7230976,-1.7238084,-2.2495 46,2.2783174,-0.8288134,-1.3501146,-1.0929919,0.8016825,-0.5150529,0.5 344373,0.5137962,-0.0213616,-6.2828052,-0.2753478,1.5304698,-1.0941419 ,0.4601476,0.017482,3.0183119,-0.1011746,-2.3930224,1.061561,-0.732552 ,-0.4728907,-1.2021995,-1.44506,-0.3784157,-0.11408,0.521631,-0.271704 3,-2.4538551,-0.085921,-2.3521224,-2.0417851,-0.1081339,-0.020947,-1.7 123853,-0.0167016,-3.7246508,-7.8435031|HyperPolar=6.3367051,13.785956 5,8.3424362,28.1816173,-12.2648838,4.5066813,18.5565684,-11.8928234,-2 5.2444351,-25.1413222|PG=CS [X(C6H10)]|NImag=1||0.16526751,0.18804852, 0.68433336,0.14989363,-0.01968418,0.72424896,-0.09792647,-0.05702446,- 0.13697766,0.32210405,0.02218683,-0.14703974,-0.01261210,0.10007533,0. 73058803,-0.08467159,-0.05342240,-0.32511671,0.18207662,-0.06503147,0. 67421112,0.05043956,-0.03180520,0.00909652,-0.11475682,-0.13429029,-0. 07824745,0.25154187,-0.09951539,0.00585140,-0.04308049,-0.05397214,-0. 33597871,-0.00326100,0.24056209,0.65329852,-0.05342842,-0.03620279,-0. 02306747,-0.02719178,-0.04325589,-0.12016156,0.19407096,-0.06279086,0. 66983858,-0.11482024,0.01905384,-0.03646786,0.03712179,0.09443166,0.08 531556,0.08134049,-0.11871852,-0.04874701,0.18722277,-0.01595054,0.003 26489,-0.00315521,0.00874847,-0.00285101,-0.00055334,0.00168262,-0.020 71616,-0.00238749,0.25044454,0.65706426,0.00251312,-0.00501274,0.00193 643,-0.00125759,-0.00739459,-0.00914939,-0.01107954,0.01026036,-0.0159 7911,0.07717434,-0.00684833,0.73039195,0.03400189,-0.00582058,0.014911 57,-0.04615016,-0.02540579,-0.02140628,-0.05443010,0.05056125,0.023988 85,-0.13423261,-0.17089854,-0.04183121,0.37327960,0.08669461,-0.023051 84,0.01364613,-0.01548028,-0.04778070,-0.05670310,-0.04448408,0.057647 50,0.02500329,-0.10492787,-0.29365130,-0.04185752,0.24172579,0.5959379 2,0.08708681,-0.01979956,0.01421005,-0.03138968,-0.04989788,-0.0428133 7,-0.04560685,0.05672310,0.02190399,0.03524238,-0.02275760,-0.14301317 ,0.00395540,-0.02647049,0.75768569,0.08360637,-0.02724378,0.02030328,- 0.05631784,-0.04601154,-0.05119142,-0.03461899,0.05565190,0.02058003,0 .06107050,-0.00165313,-0.02922260,-0.10846547,-0.08902341,-0.09516790, 0.26797994,-0.07441113,-0.00234769,-0.01611176,0.03715085,0.03396379,0 .04030245,0.02987362,-0.04856985,-0.02416700,-0.07099559,-0.02204104,- 0.03848144,-0.02415809,-0.11050405,-0.05565414,0.28359786,0.58028754,- 0.09138812,0.02161148,-0.03676622,0.03794432,0.04537932,0.04751415,0.0 4283025,-0.06402527,-0.02643009,-0.08878757,-0.02488072,-0.00580597,-0 .01684660,-0.03737576,-0.35111341,0.13467899,-0.04716298,0.72558235,-0 .05643526,-0.07376689,-0.01953058,-0.00602641,-0.02999475,-0.00904301, -0.00030300,0.00550321,-0.00357454,0.00715337,0.00115516,0.00065135,-0 .00245815,-0.00388064,-0.00527108,-0.00536631,0.01371904,0.00787371,0. 06663179,-0.08631035,-0.33992815,-0.06289432,0.00175810,0.00076144,0.0 0478985,-0.00115026,0.00035146,-0.00069454,-0.00119855,-0.00024666,-0. 00021416,0.00031545,0.00078019,0.00110926,0.00030330,-0.00428369,-0.00 114738,0.08789186,0.35676342,-0.02896817,-0.05647288,-0.08176207,-0.00 319109,-0.02993298,0.00027504,-0.00343116,-0.00193743,-0.00509190,-0.0 0351227,-0.00002099,-0.00020189,0.00130271,0.00173744,0.00250879,0.001 37240,-0.00498614,-0.00397802,0.02836087,0.06687129,0.07782105,0.00350 564,0.01432689,-0.01924582,-0.05436167,-0.00200184,-0.00982481,0.00456 856,-0.00586441,0.00701039,0.00158065,-0.00033450,0.00043905,0.0018123 4,-0.00173840,-0.00002388,0.00057833,-0.00088733,0.00028860,-0.0040113 9,0.00112286,0.00219427,0.04067774,-0.00118940,0.00781686,-0.00726728, 0.00461967,-0.21716361,0.14353142,-0.00145969,-0.02451706,0.02859608,0 .00012157,0.00048905,-0.00027034,-0.00096510,0.00004161,-0.00014305,-0 .00054285,0.00082924,0.00064675,0.00203154,0.00085824,-0.00043912,0.00 062721,0.23323495,0.00110129,0.02506132,-0.02083507,-0.01648955,0.1480 8987,-0.20948762,-0.00213988,-0.01137397,0.01042062,0.00037143,0.00042 754,-0.00005827,-0.00079458,0.00038570,-0.00060222,-0.00046649,0.00050 165,0.00058999,0.00244591,-0.00113916,0.00030822,0.02315388,-0.1595773 5,0.22020894,0.00165758,0.00017727,-0.00011159,0.00196349,-0.00055905, -0.00129834,0.00073987,0.00006914,-0.00082729,-0.00228514,-0.01915356, 0.01939986,-0.07366293,-0.04872244,0.05054072,0.00551352,0.00313460,-0 .00365015,-0.00024237,0.00007902,0.00003776,-0.00095301,0.00053073,0.0 0022794,0.06459909,0.00005030,-0.00010983,0.00056358,-0.00133300,-0.00 034496,0.00049123,-0.00060297,0.00079331,0.00055298,-0.00609010,-0.015 29900,0.02499813,-0.05535036,-0.16644907,0.13357715,0.00118814,0.01130 856,-0.01492552,-0.00000926,0.00001512,0.00004796,0.00049062,0.0000620 1,-0.00024047,0.06673080,0.17039055,0.00024906,-0.00018723,0.00044981, -0.00052645,-0.00003483,-0.00036680,-0.00036791,0.00074493,0.00047824, -0.00312697,-0.00698033,0.00805627,0.05721706,0.12904507,-0.24090091,0 .00766998,0.02467201,-0.02633465,0.00007706,-0.00013231,-0.00010728,0. 00026790,-0.00026780,0.00024396,-0.05990877,-0.14161313,0.25913199,-0. 02224256,0.01318779,-0.00891510,0.00636745,0.00741997,0.00848477,0.005 22780,-0.01010197,-0.00388379,-0.01545167,0.00066907,0.00061235,0.0092 9505,0.01196315,0.01089500,-0.03903103,-0.03043701,-0.00558631,-0.0001 5577,0.00037382,0.00019394,0.00043462,0.00005904,0.00005010,0.00659474 ,-0.00327964,-0.00031396,0.04830358,0.00889049,-0.00706810,0.00488297, -0.00272761,-0.00216907,-0.00373267,-0.00172544,0.00401792,0.00178641, 0.00647490,0.00064396,-0.00072557,-0.00236651,0.00923390,-0.01858563,- 0.02916022,-0.18049256,0.15971584,0.00022243,0.00000490,-0.00006478,-0 .00005164,-0.00014550,-0.00024338,-0.00287792,0.00106929,-0.00324658,0 .02228144,0.18722450,0.00452687,-0.00115968,-0.00075458,-0.00107108,-0 .00129344,-0.00068691,-0.00070890,0.00154039,0.00029027,0.00325213,0.0 0058212,0.00160034,0.00359984,0.02522993,-0.02775997,0.01029344,0.1468 5115,-0.24617874,-0.00013044,-0.00026453,0.00016059,-0.00021053,0.0000 1991,0.00021639,-0.00259228,-0.00209903,-0.00433500,-0.01751294,-0.160 86844,0.26800008,-0.01430981,-0.00508860,-0.00261229,0.00307540,0.0031 4778,0.00468166,0.00300806,-0.00504358,-0.00291850,-0.00162143,-0.0039 3428,-0.00041141,0.00608956,0.00572433,0.00826080,-0.15449341,-0.16563 044,-0.03602182,0.00119545,0.00053751,-0.00037845,-0.00017364,0.000205 73,-0.00008625,-0.00378179,0.00266167,-0.00024290,0.00106493,0.0002664 2,-0.00037382,0.16127660,0.00966200,0.00161006,0.00215317,-0.00201873, -0.00235919,-0.00329747,-0.00227572,0.00376027,0.00206219,0.00255035,0 .00313283,-0.00284472,-0.01058069,-0.01188088,-0.00112798,-0.15514577, -0.25016876,-0.02843955,-0.00048445,0.00110613,0.00054072,0.00006259,- 0.00008563,-0.00006377,0.00325645,-0.00040306,-0.00049790,-0.01284829, -0.01380836,-0.00490450,0.16779087,0.26806233,0.00146836,0.00049387,-0 .00092827,-0.00013235,0.00007136,0.00011463,0.00049408,0.00016319,-0.0 0006352,-0.00024860,-0.00090639,-0.00655484,-0.02560448,-0.03003219,0. 00080140,-0.02285079,-0.02638116,-0.07346332,0.00029151,-0.00000236,0. 00052714,0.00005253,-0.00001809,-0.00007526,0.00057796,0.00009497,0.00 133991,0.01767898,0.02125343,0.00645776,0.02911218,0.03702516,0.071877 33,-0.03262270,-0.03444532,0.02973880,-0.00186583,0.00739655,-0.031279 25,-0.00886560,0.01079872,0.00554602,0.01081467,0.00265721,-0.00005928 ,-0.00395990,-0.00740697,-0.00847739,-0.01874467,0.00433418,0.01817197 ,0.00025522,-0.00431660,0.00669109,0.00401996,-0.00294050,-0.00644092, 0.00008834,-0.00033470,-0.00023008,0.00002875,-0.00021094,0.00152969,- 0.00038322,-0.00006585,0.00004232,0.05170432,-0.03332552,-0.17813613,0 .14448938,0.00463994,0.01032314,-0.00052544,0.00458191,-0.00425909,-0. 00314215,-0.00537750,-0.00107468,0.00039205,0.00247095,0.00407193,0.00 357711,0.00827534,-0.00357728,-0.00726732,-0.00297780,-0.01597935,0.02 696532,-0.00336041,0.00163150,-0.00015666,-0.00029201,0.00020080,-0.00 002465,0.00122374,0.00157067,-0.00196232,0.00020408,0.00025065,0.00003 074,0.02441151,0.18468966,0.00951303,0.14748290,-0.25494350,0.00700043 ,0.02603447,-0.01768833,0.00365152,-0.00275708,-0.00008268,-0.00385403 ,-0.00076985,-0.00020400,0.00156747,0.00224859,0.00339943,0.00537582,0 .00024219,-0.00774328,-0.00146634,-0.00640833,0.00943847,-0.00412961,- 0.00122930,-0.00232243,0.00015383,-0.00000790,0.00021636,-0.00146600,- 0.00029508,0.00197603,0.00015176,-0.00025771,0.00014229,-0.01614251,-0 .16235248,0.26713417,-0.00144093,-0.00132545,-0.00459432,0.00422921,0. 00800023,0.00199388,-0.11650680,-0.03922249,-0.14399967,-0.01446013,-0 .00137902,-0.00716223,0.00352780,0.00491206,0.00338525,0.00354627,-0.0 0427297,-0.00446501,0.00038195,0.00012937,-0.00086296,-0.00437412,0.00 099679,0.00195511,-0.00021124,-0.00003294,0.00018669,-0.00072353,0.000 40089,0.00010180,-0.00057437,0.00030314,0.00005272,0.00017476,-0.00000 465,-0.00076681,0.12056877,-0.00081563,-0.00663108,0.00082139,-0.02209 557,-0.00056279,-0.03564691,-0.02558792,-0.07043158,-0.02861739,0.0043 7042,-0.00076785,0.00219923,-0.00087762,-0.00093164,-0.00071331,-0.000 33614,0.00082080,0.00124311,-0.00076087,-0.00031560,-0.00145553,0.0017 6110,0.00099233,-0.00022466,0.00008000,-0.00008794,-0.00003624,0.00006 415,-0.00007705,-0.00005791,0.00017910,-0.00007139,-0.00006963,-0.0000 1201,0.00004381,-0.00000497,0.03046090,0.07152259,0.00146964,-0.002158 88,0.00306915,-0.00546018,0.00020233,-0.00864049,-0.13569966,-0.034286 80,-0.29123721,0.00697204,0.00080404,0.00162821,-0.00156862,-0.0024371 0,-0.00175716,-0.00190679,0.00213855,0.00233470,-0.00071796,0.00005108 ,0.00002256,0.00234477,-0.00101872,0.00051134,0.00002274,-0.00007833,- 0.00003565,0.00044424,-0.00021382,0.00000957,0.00017978,-0.00013881,0. 00001055,-0.00002783,0.00021856,0.00078067,0.14703117,0.04181852,0.309 10769,-0.01506140,0.00330940,-0.00199285,0.00910485,0.00896085,0.01496 037,-0.04576264,-0.06060005,0.02216225,-0.02524164,-0.00433707,0.01070 760,0.00663895,0.00851854,0.00737986,0.00594306,-0.00598222,-0.0087349 8,0.00066499,0.00015897,-0.00038327,0.00674796,-0.00195528,-0.00253200 ,0.00039374,0.00007101,0.00013372,-0.00199853,0.00063247,0.00007057,-0 .00066409,0.00057661,-0.00010707,0.00144382,-0.00144829,-0.00042692,0. 00506297,0.01332789,-0.01247370,0.05290895,0.00626971,0.00051110,0.001 43410,-0.00681290,-0.02780200,0.02717227,-0.04278680,-0.20253193,0.147 86902,0.00936128,-0.00064329,-0.00253803,-0.00228010,-0.00232962,-0.00 272051,-0.00197386,0.00174697,0.00304736,0.00062967,0.00018066,-0.0004 1593,-0.00433456,-0.00413953,-0.00157946,-0.00024042,0.00021054,-0.000 07074,0.00045261,-0.00013597,-0.00011981,0.00024819,-0.00012877,-0.000 02392,-0.00132172,0.00096998,-0.00115859,0.00125319,0.00579540,-0.0053 1545,0.03948024,0.22658776,0.00317661,-0.00118432,0.00132108,-0.004603 03,-0.01213619,0.00949267,0.02330686,0.15788280,-0.21753662,0.00572514 ,0.00206844,-0.00413512,-0.00173460,-0.00202931,-0.00079041,-0.0008761 4,0.00144464,0.00185236,-0.00012842,0.00013650,0.00015600,-0.00201570, -0.00243291,0.00075542,0.00002006,-0.00027142,-0.00009988,0.00025596,- 0.00022139,0.00001854,0.00024390,-0.00018162,-0.00000083,0.00055634,0. 00010705,-0.00000973,0.00645930,0.02070506,-0.01713610,-0.02981109,-0. 16340313,0.22406409,0.01003651,-0.00138392,0.00435314,-0.00412223,-0.0 0843483,-0.00713306,-0.01595157,0.02046173,-0.00010883,-0.03289038,-0. 02778046,0.01590223,-0.00826851,-0.03123408,0.01294824,-0.00912837,0.0 0838269,0.00847476,-0.00073339,0.00011088,0.00038625,0.00017133,-0.000 24938,-0.00030595,0.00306404,-0.00749268,-0.00195761,0.00183621,0.0000 8543,-0.00139156,0.00006080,0.00005661,-0.00001897,-0.00139868,0.00076 574,0.00061120,-0.00033282,0.00009370,-0.00021052,0.00002334,0.0020666 4,-0.00075256,0.05607357,-0.00573497,0.00058490,-0.00223942,0.00263508 ,0.00505645,0.00362610,0.00711724,-0.01237438,0.00177595,-0.04799405,- 0.21718411,0.15051344,0.00162955,-0.01045452,0.02786553,0.00583369,-0. 00268064,-0.00370286,0.00040963,0.00001863,-0.00027291,0.00012993,0.00 023165,0.00005669,-0.00509461,-0.00065282,-0.00125403,-0.00068759,-0.0 0006053,-0.00092979,-0.00062740,0.00089630,-0.00020654,0.00093641,-0.0 0052393,-0.00053941,0.00027478,0.00007542,-0.00018244,-0.00100176,0.00 161812,-0.00042024,0.04092894,0.22469867,-0.00288426,0.00077479,-0.001 07901,0.00148948,0.00181757,0.00258470,0.00423193,-0.00428802,-0.00169 411,0.01911044,0.15038624,-0.21575669,0.00152057,-0.00321634,0.0095185 4,0.00255943,-0.00277853,-0.00142020,0.00008909,0.00000702,-0.00007894 ,-0.00031536,-0.00002219,0.00010141,-0.00250799,-0.00047797,0.00095264 ,-0.00120256,0.00046714,0.00062838,0.00011300,0.00011964,0.00004456,0. 00044247,-0.00039998,-0.00019336,0.00008325,0.00003857,0.00027332,0.00 079173,-0.00184512,0.00191885,-0.02756839,-0.16508054,0.22278854,0.006 34431,-0.00019951,0.00215113,-0.00243881,-0.00492110,-0.00341765,-0.00 567070,0.00943053,0.01132132,-0.04530100,-0.01993593,-0.03637605,-0.00 301736,-0.01264031,-0.03375770,-0.00207190,-0.00341805,0.00521796,-0.0 0055071,0.00019461,0.00018807,-0.00022331,0.00010990,-0.00005004,-0.00 347792,0.00333309,0.00087316,0.00044997,-0.00013419,0.00061723,0.00023 094,-0.00083914,-0.00080838,-0.00068923,0.00021297,0.00022715,0.001132 22,0.00014850,-0.00039913,-0.00020432,-0.00001116,0.00017737,0.0015601 3,0.00124511,0.00404717,0.05392771,-0.00454950,0.00034001,-0.00094595, 0.00183726,0.00335893,0.00226049,0.00235090,-0.00634163,-0.00638782,-0 .03150639,-0.09011986,-0.08217579,0.00200040,-0.00067945,-0.02498199,- 0.00375955,-0.00429132,-0.00271651,0.00031211,-0.00008675,-0.00016404, 0.00005188,-0.00013611,0.00007610,0.00288199,-0.00070350,-0.00011624,- 0.00034027,0.00019202,-0.00056404,-0.00064138,0.00008747,-0.00149243,0 .00052001,-0.00020167,-0.00022745,-0.00049384,0.00062657,0.00059730,0. 00028867,0.00009057,-0.00006394,0.00362299,0.01075078,0.02449772,0.027 42469,0.08711393,0.00034213,-0.00013968,0.00001744,-0.00022040,-0.0000 0553,-0.00008113,-0.00040078,0.00048615,-0.00158744,-0.04841916,-0.085 00811,-0.34275473,0.00172288,0.00282568,-0.00127726,-0.00115122,-0.000 42948,0.00136035,0.00007286,-0.00006792,0.00000225,0.00001431,-0.00010 801,0.00002459,-0.00008446,-0.00061221,0.00131099,0.00026530,0.0000915 4,0.00035726,0.00030236,-0.00014686,-0.00022950,-0.00006144,0.00005078 ,0.00009989,0.00060181,0.00000066,0.00105885,0.00025579,-0.00033206,0. 00012968,-0.00322838,-0.00900954,-0.01858864,0.04998840,0.09240460,0.3 6015740||-0.00028825,0.00008346,0.00008737,0.00023853,0.00010179,-0.00 005940,-0.00003288,-0.00015813,0.00003508,-0.00007794,-0.00013829,0.00 004602,-0.00009375,0.00024809,0.00002127,0.00026445,-0.00015988,-0.000 04682,0.00004563,-0.00000256,-0.00001893,-0.00004412,0.00001936,0.0000 0432,0.00004160,-0.00001838,-0.00001649,-0.00005150,0.00000985,0.00001 264,-0.00003635,0.00003354,0.00000097,0.00004254,-0.00003155,-0.000010 19,0.00004014,-0.00000849,-0.00002929,0.00000546,-0.00000699,-0.000010 66,-0.00001230,0.00000083,-0.00000635,-0.00004126,0.00002735,-0.000009 53|||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 06 18:33:48 2013.