Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64473/Gau-24658.inp -scrdir=/home/scan-user-1/run/64473/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24659. 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: EM64L-G09RevC.01 23-Sep-2011 25-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2831790.cx1b/rwf ------------------------------------------ # 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; ------------------------------ First opt+freq boat run_ss2310 ------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.64787 0.76846 -2.80643 C -0.36549 1.09712 -1.56366 C 0.4464 0.25268 -0.61261 C -0.6414 -0.0871 0.44214 C -1.82039 0.64266 -0.15297 C -2.9078 0.0626 -0.61479 H -1.24285 1.39995 -3.43838 H -0.73946 2.0223 -1.15871 H -1.72537 1.71424 -0.20294 H -3.03894 -1.00352 -0.58195 H -3.71386 0.62814 -1.04206 H -0.29269 -0.14586 -3.24547 H 1.27035 0.79943 -0.1647 H 0.85605 -0.6351 -1.08242 H -0.80873 -1.15511 0.53198 H -0.3676 0.28803 1.42333 --------------------------- Boat_opt_freq_successfulrun --------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.44636 -0.25302 0.61224 C 0.36566 -1.09699 1.56358 C 0.64727 -0.76816 2.80648 C 2.90756 -0.06211 0.61528 C 1.82058 -0.64255 0.15291 C 0.64144 0.08676 -0.4425 H -1.27 -0.80029 0.16443 H 0.74025 -2.02197 1.15876 H 1.72603 -1.71417 0.20277 H 0.80853 1.15479 -0.53242 H 0.36774 -0.28851 -1.42368 H -0.85645 0.63473 1.08175 H 1.24229 -1.39933 3.4387 H 0.29132 0.14593 3.24539 H 3.03822 1.00408 0.5827 H 3.71368 -0.62736 1.04282 Iteration 1 RMS(Cart)= 0.07175811 RMS(Int)= 0.62639555 Iteration 2 RMS(Cart)= 0.04808624 RMS(Int)= 0.62384733 Iteration 3 RMS(Cart)= 0.04613509 RMS(Int)= 0.62420610 Iteration 4 RMS(Cart)= 0.04104342 RMS(Int)= 0.62742768 Iteration 5 RMS(Cart)= 0.03686123 RMS(Int)= 0.63274411 Iteration 6 RMS(Cart)= 0.03351441 RMS(Int)= 0.63899555 Iteration 7 RMS(Cart)= 0.03184584 RMS(Int)= 0.64368397 Iteration 8 RMS(Cart)= 0.00309994 RMS(Int)= 0.64571093 Iteration 9 RMS(Cart)= 0.00124885 RMS(Int)= 0.64646806 Iteration 10 RMS(Cart)= 0.00047145 RMS(Int)= 0.64674869 Iteration 11 RMS(Cart)= 0.00018104 RMS(Int)= 0.64685281 Iteration 12 RMS(Cart)= 0.00007132 RMS(Int)= 0.64689155 Iteration 13 RMS(Cart)= 0.00002910 RMS(Int)= 0.64690602 Iteration 14 RMS(Cart)= 0.00001237 RMS(Int)= 0.64691146 Iteration 15 RMS(Cart)= 0.00000548 RMS(Int)= 0.64691352 Iteration 16 RMS(Cart)= 0.00000251 RMS(Int)= 0.64691431 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691461 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691473 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.64691478 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691480 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691481 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691481 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691481 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691481 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691481 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691481 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691481 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6645 0.1821 0.1774 0.9739 2 6.0968 4.5486 -1.5812 -1.5481 0.9791 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0095 0.0095 5 2.8514 2.6736 -0.1821 -0.1778 0.9762 6 2.0351 2.0351 0.0000 0.0000 7 2.9344 4.4825 1.5812 1.5481 0.9791 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8514 2.6736 -0.1821 -0.1778 0.9761 11 2.0499 2.0404 -0.0095 -0.0095 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6645 0.1821 0.1773 0.9738 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 1.1191 1.4262 0.3131 0.3071 0.9808 18 2.1270 2.1096 -0.0797 -0.0174 0.2181 19 2.1262 2.0908 -0.0783 -0.0354 0.4519 20 1.7116 1.7272 0.1146 0.0156 0.1360 21 1.8996 1.9247 0.0304 0.0251 0.8266 22 2.0300 2.0091 -0.0750 -0.0209 0.2782 23 2.1783 2.1785 0.0000 0.0001 24 2.0887 2.0530 -0.0364 -0.0357 0.9810 25 2.0160 2.0516 0.0364 0.0356 0.9785 26 1.7453 1.4390 -0.3133 -0.3063 0.9778 27 1.9677 2.0948 0.0796 0.1271 1.5961 28 1.9695 2.0755 0.0784 0.1060 1.3526 29 1.9408 1.9080 -0.1146 -0.0328 0.2866 30 1.9602 1.9183 -0.0301 -0.0420 1.3935 31 1.8800 1.9460 0.0750 0.0660 0.8802 32 1.7453 1.4392 -0.3131 -0.3062 0.9777 33 1.9603 1.9181 -0.0304 -0.0422 1.3904 34 1.9408 1.9080 -0.1146 -0.0328 0.2864 35 1.9696 2.0756 0.0783 0.1060 1.3536 36 1.9676 2.0947 0.0797 0.1271 1.5946 37 1.8800 1.9460 0.0750 0.0660 0.8806 38 2.1783 2.1785 0.0000 0.0002 39 2.0160 2.0516 0.0364 0.0356 0.9784 40 2.0888 2.0531 -0.0364 -0.0357 0.9811 41 1.1188 1.4260 0.3133 0.3073 0.9808 42 1.9000 1.9249 0.0301 0.0249 0.8259 43 1.7116 1.7272 0.1146 0.0156 0.1362 44 2.1263 2.0907 -0.0784 -0.0355 0.4530 45 2.1269 2.1097 -0.0796 -0.0172 0.2165 46 2.0300 2.0091 -0.0750 -0.0209 0.2786 47 1.6732 1.8370 0.1643 0.1638 0.9971 48 -1.4495 -1.2928 0.1638 0.1567 0.9564 49 3.1258 -2.7789 -2.6724 -5.9047 2.2095 50 0.0032 0.3746 0.4687 0.3714 0.7923 51 -0.0192 -0.0597 -0.0326 -0.0405 1.2450 52 3.1413 3.0937 -0.0330 -0.0476 1.4440 53 0.0000 0.0000 0.0000 0.0000 54 -2.0416 -2.0730 -0.0255 -0.0315 1.2321 55 2.1222 2.0968 -0.0200 -0.0255 1.2744 56 -2.1222 -2.0966 0.0201 0.0255 1.2728 57 2.1194 2.1135 -0.0055 -0.0059 58 0.0000 0.0001 0.0001 0.0001 59 2.0418 2.0732 0.0255 0.0314 1.2322 60 0.0002 0.0002 0.0000 0.0000 61 -2.1192 -2.1132 0.0055 0.0060 62 -2.0011 -1.8434 0.1638 0.1577 0.9628 63 2.2196 2.5550 -2.6727 0.3354 -0.1255 64 0.0848 0.0523 -0.0328 -0.0325 0.9912 65 1.1222 1.2863 0.1635 0.1641 1.0036 66 -0.9403 -0.5984 0.4686 0.3418 0.7295 67 -3.0751 -3.1012 -0.0331 -0.0261 0.7893 68 0.0000 0.0000 0.0000 0.0000 69 2.0928 2.0611 -0.0255 -0.0317 1.2407 70 -2.0820 -2.0809 -0.0201 0.0011 -0.0566 71 2.0823 2.0810 0.0200 -0.0012 -0.0625 72 -2.1081 -2.1410 -0.0055 -0.0329 73 0.0002 0.0001 -0.0001 -0.0001 74 -2.0926 -2.0610 0.0255 0.0317 1.2408 75 0.0001 0.0002 0.0000 0.0000 76 2.1085 2.1413 0.0055 0.0328 77 2.0017 1.8435 -0.1643 -0.1582 0.9630 78 -1.1218 -1.2862 -0.1638 -0.1645 1.0037 79 -0.0843 -0.0521 0.0326 0.0323 0.9907 80 3.0754 3.1014 0.0330 0.0260 0.7884 81 -2.2191 -2.5548 2.6724 -0.3357 -0.1256 82 0.9406 0.5987 -0.4687 -0.3419 0.7295 83 -1.6735 -1.8369 -0.1638 -0.1634 0.9973 84 0.0192 0.0599 0.0328 0.0407 1.2429 85 -3.1259 2.7791 2.6727 5.9050 2.2093 86 1.4493 1.2929 -0.1635 -0.1564 0.9565 87 -3.1412 -3.0935 0.0331 0.0477 1.4425 88 -0.0031 -0.3743 -0.4686 -0.3712 0.7922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.407 3.2263 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.372 1.5528 3.2263 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.7151 64.1179 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.8703 121.8664 112.7324 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.7958 121.8238 112.8493 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.9627 98.0701 111.2008 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.2766 108.838 112.3186 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.1139 116.3095 107.7149 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8184 124.81 124.8068 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6299 119.675 115.5055 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5484 115.5069 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.4486 100.0 64.0999 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0227 112.7429 121.8647 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.9181 112.8445 121.8252 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.3202 111.2021 98.0681 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.9082 112.3119 108.862 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.497 107.7144 116.3098 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4588 100.0 64.1179 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.899 112.3186 108.8381 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.3206 111.2008 98.0701 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.923 112.8493 121.8238 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.0148 112.7324 121.8664 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.499 107.7149 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8187 124.8068 124.81 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5452 115.5055 119.675 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6328 119.6797 115.5069 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7045 64.0999 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.2867 108.862 112.3119 estimate D2E/DX2 ! ! A27 A(1,6,11) 98.9624 98.0681 111.2021 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.7909 121.8252 112.8445 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.8774 121.8647 112.7429 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.1124 116.3098 107.7144 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.2506 95.8654 114.6902 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.0701 -83.0487 -64.2729 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.2191 179.0956 -127.1442 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.4602 0.1814 53.8926 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -3.423 -1.1006 -4.8312 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 177.2563 179.9852 176.2056 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0004 0.0001 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.7765 -116.9739 -119.8998 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.1357 121.5941 119.3053 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.1288 -121.5925 -119.2926 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.0943 121.4335 120.8077 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0065 0.0015 0.0127 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.7856 116.9838 119.9083 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0088 0.0098 0.0085 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.0791 -121.4222 -120.7865 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.6196 -114.6558 -95.8855 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.3902 127.1727 -179.1017 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 2.9943 4.8558 1.0997 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.7016 64.2989 83.0374 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -34.2885 -53.8727 -0.1787 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.6844 -176.1895 -179.9774 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0006 0.0 0.0001 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.0941 119.9083 116.9838 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.2274 -119.2926 -121.5925 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.2337 119.3053 121.5941 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.6728 -120.7865 -121.4222 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0057 0.0127 0.0015 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.0845 -119.8998 -116.9739 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0089 0.0085 0.0098 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.6874 120.8077 121.4335 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.6257 114.6902 95.8654 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.6955 -64.2729 -83.0487 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -2.9833 -4.8312 -1.1006 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 177.6954 176.2056 179.9852 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.3782 -127.1442 179.0956 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 34.3005 53.8926 0.1814 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2453 -95.8855 -114.6558 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 3.4339 1.0997 4.8558 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 159.2316 -179.1017 127.1727 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.0755 83.0374 64.2989 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -177.2453 -179.9774 -176.1895 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.4477 -0.1787 -53.8727 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004625 0.622366 -2.618351 2 6 0 -0.320404 1.069826 -1.469568 3 6 0 0.755412 0.388235 -0.853337 4 6 0 -0.906232 -0.130642 0.757963 5 6 0 -1.721763 0.632244 -0.110724 6 6 0 -2.690787 0.095851 -0.983273 7 1 0 -1.570870 1.309565 -3.228570 8 1 0 -0.647031 1.993127 -1.021659 9 1 0 -1.584509 1.700397 -0.112649 10 1 0 -2.888592 -0.965568 -0.977951 11 1 0 -3.492682 0.709391 -1.365093 12 1 0 -0.678180 -0.275366 -3.121621 13 1 0 1.549003 0.946949 -0.380787 14 1 0 1.125590 -0.519795 -1.305238 15 1 0 -1.050915 -1.199555 0.805540 16 1 0 -0.613057 0.271906 1.715693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409994 0.000000 3 C 2.503561 1.414809 0.000000 4 C 3.460665 2.597347 2.372042 0.000000 5 C 2.608176 2.000436 2.597578 1.414816 0.000000 6 C 2.407040 2.608415 3.461020 2.503566 1.409988 7 H 1.079464 2.171458 3.449951 4.290500 3.194135 8 H 2.134545 1.076937 2.137956 2.782919 1.958790 9 H 2.788720 1.958778 2.783095 2.137927 1.076937 10 H 2.960030 3.313624 3.889354 2.764100 2.160226 11 H 2.787231 3.194398 4.290843 3.450036 2.171531 12 H 1.079708 2.160284 2.764175 3.888975 3.313356 13 H 3.410728 2.166847 1.079469 2.913097 3.296951 14 H 2.750748 2.155179 1.079706 2.921736 3.295676 15 H 3.878732 3.295428 2.921604 1.079708 2.155241 16 H 4.365785 3.296696 2.913100 1.079464 2.166765 6 7 8 9 10 6 C 0.000000 7 H 2.787234 0.000000 8 H 2.788919 2.488211 0.000000 9 H 2.134573 3.140366 1.338229 0.000000 10 H 1.079706 3.460911 3.712194 3.091399 0.000000 11 H 1.079469 2.743377 3.140646 2.488339 1.822167 12 H 2.959885 1.822180 3.091419 3.712006 3.155569 13 H 4.366140 4.239690 2.515507 3.233958 4.868940 14 H 3.879100 3.783737 3.088265 3.700832 4.052096 15 H 2.750838 4.779129 3.700675 3.088286 2.571506 16 H 3.410627 5.141972 3.233706 2.515381 3.736993 11 12 13 14 15 11 H 0.000000 12 H 3.460716 0.000000 13 H 5.142362 3.737188 0.000000 14 H 4.779427 2.571494 1.784720 0.000000 15 H 3.783906 4.051623 3.574132 3.107190 0.000000 16 H 4.239679 4.868609 3.086327 3.574312 1.784739 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201134 1.249538 -0.199702 2 6 0 1.000216 0.002870 0.427621 3 6 0 1.188417 -1.253985 -0.194134 4 6 0 -1.183621 -1.258272 -0.194140 5 6 0 -1.000216 -0.000703 0.427620 6 6 0 -1.205902 1.245188 -0.199689 7 1 0 1.367695 2.142551 0.383416 8 1 0 0.669111 0.007025 1.452386 9 1 0 -0.669116 0.004653 1.452382 10 1 0 -1.580326 1.280884 -1.211765 11 1 0 -1.375677 2.137664 0.383333 12 1 0 1.575238 1.286743 -1.211845 13 1 0 1.547073 -2.093342 0.382146 14 1 0 1.556132 -1.284678 -1.208831 15 1 0 -1.551053 -1.290455 -1.208895 16 1 0 -1.539249 -2.098858 0.382218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3210014 3.9204922 2.3852886 Standard basis: 3-21G (6D, 7F) There are 74 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 228.6523708502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.439941885 A.U. after 13 cycles Convg = 0.3506D-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 -- -11.17382 -11.17358 -11.17310 -11.17243 -11.16906 Alpha occ. eigenvalues -- -11.16819 -1.11057 -1.01776 -0.92897 -0.88009 Alpha occ. eigenvalues -- -0.82000 -0.71529 -0.66652 -0.61307 -0.60522 Alpha occ. eigenvalues -- -0.56926 -0.54028 -0.53877 -0.51154 -0.49113 Alpha occ. eigenvalues -- -0.45364 -0.27206 -0.24858 Alpha virt. eigenvalues -- 0.10724 0.11265 0.24316 0.29487 0.31173 Alpha virt. eigenvalues -- 0.31979 0.34903 0.35040 0.36258 0.36610 Alpha virt. eigenvalues -- 0.37157 0.39928 0.48488 0.50205 0.54436 Alpha virt. eigenvalues -- 0.58011 0.62541 0.82515 0.85923 0.95218 Alpha virt. eigenvalues -- 0.96851 0.98166 1.02397 1.03010 1.04028 Alpha virt. eigenvalues -- 1.04668 1.07230 1.11019 1.16485 1.23108 Alpha virt. eigenvalues -- 1.23349 1.26072 1.26846 1.31677 1.32257 Alpha virt. eigenvalues -- 1.35999 1.36219 1.36976 1.37545 1.38237 Alpha virt. eigenvalues -- 1.45051 1.45672 1.60626 1.62651 1.73062 Alpha virt. eigenvalues -- 1.77812 1.83143 2.06960 2.13512 2.38639 Alpha virt. eigenvalues -- 3.02330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280783 0.497671 -0.074911 -0.004452 -0.064087 -0.008891 2 C 0.497671 5.854968 0.439610 -0.060052 -0.503475 -0.064072 3 C -0.074911 0.439610 5.259029 0.071801 -0.060024 -0.004444 4 C -0.004452 -0.060052 0.071801 5.259140 0.439594 -0.074907 5 C -0.064087 -0.503475 -0.060024 0.439594 5.854953 0.497681 6 C -0.008891 -0.064072 -0.004444 -0.074907 0.497681 5.280706 7 H 0.391557 -0.049185 0.002065 -0.000028 0.000878 -0.001280 8 H -0.044356 0.420245 -0.044153 0.001362 -0.039556 0.001751 9 H 0.001749 -0.039557 0.001362 -0.044163 0.420247 -0.044346 10 H -0.000452 0.001140 0.000110 0.000305 -0.051955 0.396116 11 H -0.001278 0.000879 -0.000028 0.002065 -0.049173 0.391550 12 H 0.396116 -0.051947 0.000305 0.000110 0.001140 -0.000453 13 H 0.002038 -0.048433 0.390931 -0.002170 0.000394 -0.000015 14 H 0.000060 -0.053790 0.394329 -0.001661 0.001310 0.000177 15 H 0.000178 0.001310 -0.001663 0.394330 -0.053782 0.000060 16 H -0.000015 0.000393 -0.002170 0.390936 -0.048447 0.002039 7 8 9 10 11 12 1 C 0.391557 -0.044356 0.001749 -0.000452 -0.001278 0.396116 2 C -0.049185 0.420245 -0.039557 0.001140 0.000879 -0.051947 3 C 0.002065 -0.044153 0.001362 0.000110 -0.000028 0.000305 4 C -0.000028 0.001362 -0.044163 0.000305 0.002065 0.000110 5 C 0.000878 -0.039556 0.420247 -0.051955 -0.049173 0.001140 6 C -0.001280 0.001751 -0.044346 0.396116 0.391550 -0.000453 7 H 0.464637 -0.000882 0.000127 0.000004 -0.000125 -0.023696 8 H -0.000882 0.481952 -0.020669 -0.000069 0.000127 0.001971 9 H 0.000127 -0.020669 0.481951 0.001971 -0.000881 -0.000069 10 H 0.000004 -0.000069 0.001971 0.465579 -0.023697 -0.000149 11 H -0.000125 0.000127 -0.000881 -0.023697 0.464627 0.000004 12 H -0.023696 0.001971 -0.000069 -0.000149 0.000004 0.465572 13 H -0.000052 -0.001776 0.000102 0.000001 0.000000 -0.000002 14 H 0.000024 0.002177 -0.000072 -0.000016 0.000001 0.001579 15 H 0.000001 -0.000072 0.002177 0.001579 0.000024 -0.000016 16 H 0.000000 0.000102 -0.001777 -0.000002 -0.000052 0.000001 13 14 15 16 1 C 0.002038 0.000060 0.000178 -0.000015 2 C -0.048433 -0.053790 0.001310 0.000393 3 C 0.390931 0.394329 -0.001663 -0.002170 4 C -0.002170 -0.001661 0.394330 0.390936 5 C 0.000394 0.001310 -0.053782 -0.048447 6 C -0.000015 0.000177 0.000060 0.002039 7 H -0.000052 0.000024 0.000001 0.000000 8 H -0.001776 0.002177 -0.000072 0.000102 9 H 0.000102 -0.000072 0.002177 -0.001777 10 H 0.000001 -0.000016 0.001579 -0.000002 11 H 0.000000 0.000001 0.000024 -0.000052 12 H -0.000002 0.001579 -0.000016 0.000001 13 H 0.473280 -0.028544 0.000009 -0.000111 14 H -0.028544 0.476685 -0.000157 0.000009 15 H 0.000009 -0.000157 0.476679 -0.028541 16 H -0.000111 0.000009 -0.028541 0.473293 Mulliken atomic charges: 1 1 C -0.371710 2 C -0.345706 3 C -0.372149 4 C -0.372208 5 C -0.345697 6 C -0.371672 7 H 0.215954 8 H 0.241848 9 H 0.241851 10 H 0.209534 11 H 0.215957 12 H 0.209533 13 H 0.214348 14 H 0.207889 15 H 0.207885 16 H 0.214342 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053777 2 C -0.103858 3 C 0.050088 4 C 0.050020 5 C -0.103846 6 C 0.053820 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 591.8766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.1646 Z= 0.3103 Tot= 0.3513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0877 YY= -36.9533 ZZ= -36.6472 XY= -0.0124 XZ= 0.0002 YZ= -0.0979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1917 YY= 1.9428 ZZ= 2.2489 XY= -0.0124 XZ= 0.0002 YZ= -0.0979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0124 YYY= 2.4461 ZZZ= -0.1752 XYY= -0.0123 XXY= -2.2172 XXZ= -5.9743 XZZ= -0.0003 YZZ= 0.2192 YYZ= 2.8340 XYZ= -0.0157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.4921 YYYY= -330.2829 ZZZZ= -90.9885 XXXY= -0.1731 XXXZ= 0.0073 YYYX= 0.0406 YYYZ= 0.5894 ZZZX= 0.0004 ZZZY= -0.2382 XXYY= -104.4433 XXZZ= -74.8128 YYZZ= -71.6481 XXYZ= -1.2862 YYXZ= -0.0057 ZZXY= -0.0001 N-N= 2.286523708502D+02 E-N=-9.952531134122D+02 KE= 2.310943648597D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046668961 0.020525458 0.030449114 2 6 0.100218261 0.010251840 -0.134077606 3 6 -0.021882039 0.009992161 -0.019261499 4 6 -0.021802218 0.010008242 -0.019319181 5 6 -0.128880342 -0.061288770 0.088081527 6 6 0.023576423 0.013311752 0.052854217 7 1 -0.006784314 -0.003651350 0.011524985 8 1 0.038259639 0.003999215 -0.038034710 9 1 -0.036717481 -0.019411475 0.034661123 10 1 0.006338851 0.003453223 -0.002728080 11 1 0.011963766 0.002203806 -0.006641443 12 1 -0.003526009 0.000377978 0.006849269 13 1 -0.013429907 0.000426260 0.013364079 14 1 -0.008820175 -0.001101649 0.002427452 15 1 0.002470091 0.002434201 -0.008530952 16 1 0.012346492 0.008469107 -0.011618296 ------------------------------------------------------------------- Cartesian Forces: Max 0.134077606 RMS 0.038849601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.105115438 RMS 0.031816517 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 0.01811 0.01925 0.01925 0.03304 Eigenvalues --- 0.03358 0.03873 0.04296 0.05171 0.05189 Eigenvalues --- 0.05214 0.05317 0.05654 0.06086 0.07337 Eigenvalues --- 0.07616 0.07683 0.08000 0.08241 0.08803 Eigenvalues --- 0.08816 0.10244 0.10367 0.12375 0.15991 Eigenvalues --- 0.15999 0.17496 0.21965 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36059 0.36059 Eigenvalues --- 0.36059 0.36367 0.36367 0.38793 0.41463 Eigenvalues --- 0.42613 0.437581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D11 D15 D12 1 0.22669 0.22561 0.22334 0.22334 0.22107 D30 D26 D27 D28 D23 1 0.22001 0.22001 0.21333 0.19995 0.19994 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06661 -0.06661 0.01840 0.05654 2 R2 -0.57839 0.57839 0.00000 0.01811 3 R3 0.00421 -0.00421 -0.02524 0.01925 4 R4 0.00349 -0.00349 0.00064 0.01925 5 R5 -0.06662 0.06662 -0.00001 0.03304 6 R6 0.00000 0.00000 -0.06480 0.03358 7 R7 0.57839 -0.57839 -0.00001 0.03873 8 R8 -0.00422 0.00422 0.06596 0.04296 9 R9 -0.00349 0.00349 -0.00974 0.05171 10 R10 -0.06661 0.06661 0.00030 0.05189 11 R11 -0.00349 0.00349 0.00002 0.05214 12 R12 -0.00421 0.00421 0.00339 0.05317 13 R13 0.06661 -0.06661 0.00000 0.00753 14 R14 0.00000 0.00000 -0.00404 0.06086 15 R15 0.00349 -0.00349 0.00000 0.07337 16 R16 0.00422 -0.00422 0.00811 0.07616 17 A1 0.11294 -0.11294 -0.00334 0.07683 18 A2 -0.01870 0.01870 0.00000 0.08000 19 A3 -0.02506 0.02506 -0.00125 0.08241 20 A4 0.03636 -0.03636 0.00313 0.08803 21 A5 0.00805 -0.00805 -0.00009 0.08816 22 A6 -0.02088 0.02088 -0.00002 0.10244 23 A7 0.00006 -0.00006 -0.07512 0.10367 24 A8 -0.01328 0.01328 0.00000 0.12375 25 A9 0.01322 -0.01322 0.00049 0.15991 26 A10 -0.11280 0.11280 0.00001 0.15999 27 A11 0.03851 -0.03851 0.00001 0.17496 28 A12 0.02994 -0.02994 0.05037 0.21965 29 A13 -0.03852 0.03852 0.00077 0.36028 30 A14 -0.00902 0.00902 -0.00272 0.36030 31 A15 0.02869 -0.02869 0.00005 0.36030 32 A16 -0.11275 0.11275 -0.00272 0.36030 33 A17 -0.00912 0.00912 -0.00068 0.36057 34 A18 -0.03851 0.03851 -0.00321 0.36059 35 A19 0.02992 -0.02992 -0.00008 0.36059 36 A20 0.03855 -0.03855 -0.00321 0.36059 37 A21 0.02870 -0.02870 -0.01199 0.36367 38 A22 0.00008 -0.00008 -0.01200 0.36367 39 A23 0.01321 -0.01321 0.00000 0.38793 40 A24 -0.01329 0.01329 0.00000 0.41463 41 A25 0.11299 -0.11299 -0.00950 0.42613 42 A26 0.00796 -0.00796 -0.06475 0.43758 43 A27 0.03637 -0.03637 0.000001000.00000 44 A28 -0.02508 0.02508 0.000001000.00000 45 A29 -0.01865 0.01865 0.000001000.00000 46 A30 -0.02089 0.02089 0.000001000.00000 47 D1 0.05683 -0.05683 0.000001000.00000 48 D2 0.05636 -0.05636 0.000001000.00000 49 D3 0.16720 -0.16720 0.000001000.00000 50 D4 0.16674 -0.16674 0.000001000.00000 51 D5 -0.01416 0.01416 0.000001000.00000 52 D6 -0.01463 0.01463 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01214 0.01214 0.000001000.00000 55 D9 -0.01070 0.01070 0.000001000.00000 56 D10 0.01073 -0.01073 0.000001000.00000 57 D11 -0.00141 0.00141 0.000001000.00000 58 D12 0.00003 -0.00003 0.000001000.00000 59 D13 0.01213 -0.01213 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00144 -0.00144 0.000001000.00000 62 D16 0.05689 -0.05689 0.000001000.00000 63 D17 0.16323 -0.16323 0.000001000.00000 64 D18 -0.01276 0.01276 0.000001000.00000 65 D19 0.05719 -0.05719 0.000001000.00000 66 D20 0.16353 -0.16353 0.000001000.00000 67 D21 -0.01246 0.01246 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00684 0.00684 0.000001000.00000 70 D24 -0.00223 0.00223 0.000001000.00000 71 D25 0.00219 -0.00219 0.000001000.00000 72 D26 -0.00466 0.00466 0.000001000.00000 73 D27 -0.00004 0.00004 0.000001000.00000 74 D28 0.00685 -0.00685 0.000001000.00000 75 D29 0.00001 -0.00001 0.000001000.00000 76 D30 0.00462 -0.00462 0.000001000.00000 77 D31 -0.05706 0.05706 0.000001000.00000 78 D32 -0.05731 0.05731 0.000001000.00000 79 D33 0.01268 -0.01268 0.000001000.00000 80 D34 0.01243 -0.01243 0.000001000.00000 81 D35 -0.16334 0.16334 0.000001000.00000 82 D36 -0.16359 0.16359 0.000001000.00000 83 D37 -0.05665 0.05665 0.000001000.00000 84 D38 0.01424 -0.01424 0.000001000.00000 85 D39 -0.16709 0.16709 0.000001000.00000 86 D40 -0.05624 0.05624 0.000001000.00000 87 D41 0.01465 -0.01465 0.000001000.00000 88 D42 -0.16668 0.16668 0.000001000.00000 RFO step: Lambda0=6.200068930D-02 Lambda=-1.07798091D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.03354087 RMS(Int)= 0.00288691 Iteration 2 RMS(Cart)= 0.00407675 RMS(Int)= 0.00026936 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00026935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66450 -0.07805 0.00000 0.01559 0.01560 2.68010 R2 4.54865 0.10512 0.00000 -0.16479 -0.16485 4.38379 R3 2.03989 -0.00528 0.00000 0.00087 0.00087 2.04076 R4 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04106 R5 2.67360 -0.05026 0.00000 -0.02749 -0.02750 2.64610 R6 2.03512 -0.02399 0.00000 -0.00257 -0.00257 2.03255 R7 4.48251 0.08148 0.00000 0.22733 0.22740 4.70991 R8 2.03990 -0.00380 0.00000 -0.00185 -0.00185 2.03805 R9 2.04035 -0.00311 0.00000 -0.00153 -0.00153 2.03882 R10 2.67361 -0.05023 0.00000 -0.02749 -0.02750 2.64611 R11 2.04035 -0.00312 0.00000 -0.00153 -0.00153 2.03882 R12 2.03989 -0.00380 0.00000 -0.00185 -0.00185 2.03804 R13 2.66449 -0.07807 0.00000 0.01559 0.01560 2.68009 R14 2.03512 -0.02399 0.00000 -0.00257 -0.00257 2.03254 R15 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04105 R16 2.03990 -0.00529 0.00000 0.00087 0.00087 2.04077 A1 1.42620 0.03640 0.00000 0.04860 0.04851 1.47470 A2 2.10959 -0.00265 0.00000 -0.00718 -0.00830 2.10128 A3 2.09083 -0.00643 0.00000 -0.00995 -0.01033 2.08050 A4 1.72722 0.01322 0.00000 0.01541 0.01575 1.74297 A5 1.92469 -0.04803 0.00000 -0.00800 -0.00791 1.91678 A6 2.00912 0.00782 0.00000 -0.00599 -0.00636 2.00276 A7 2.17849 0.04640 0.00000 0.00589 0.00589 2.18439 A8 2.05303 -0.02362 0.00000 -0.00759 -0.00761 2.04542 A9 2.05161 -0.02303 0.00000 0.00163 0.00161 2.05321 A10 1.43900 0.04243 0.00000 -0.02783 -0.02786 1.41114 A11 2.09479 -0.00829 0.00000 0.01173 0.01118 2.10597 A12 2.07551 -0.00937 0.00000 0.00829 0.00770 2.08322 A13 1.90800 0.00815 0.00000 -0.01195 -0.01181 1.89619 A14 1.91826 -0.04770 0.00000 -0.01377 -0.01363 1.90463 A15 1.94599 0.01426 0.00000 0.01219 0.01175 1.95774 A16 1.43918 0.04242 0.00000 -0.02782 -0.02784 1.41134 A17 1.91810 -0.04770 0.00000 -0.01380 -0.01366 1.90444 A18 1.90801 0.00816 0.00000 -0.01194 -0.01180 1.89620 A19 2.07560 -0.00937 0.00000 0.00829 0.00770 2.08330 A20 2.09465 -0.00829 0.00000 0.01175 0.01120 2.10585 A21 1.94602 0.01425 0.00000 0.01219 0.01175 1.95777 A22 2.17850 0.04640 0.00000 0.00590 0.00590 2.18440 A23 2.05155 -0.02301 0.00000 0.00162 0.00161 2.05316 A24 2.05308 -0.02364 0.00000 -0.00760 -0.00761 2.04547 A25 1.42601 0.03640 0.00000 0.04862 0.04853 1.47454 A26 1.92487 -0.04802 0.00000 -0.00803 -0.00794 1.91693 A27 1.72722 0.01321 0.00000 0.01541 0.01575 1.74297 A28 2.09075 -0.00643 0.00000 -0.00995 -0.01033 2.08041 A29 2.10971 -0.00265 0.00000 -0.00716 -0.00829 2.10142 A30 2.00909 0.00783 0.00000 -0.00599 -0.00636 2.00273 D1 1.83697 -0.06555 0.00000 0.00025 0.00021 1.83718 D2 -1.29277 -0.03893 0.00000 0.00824 0.00820 -1.28457 D3 -2.77890 -0.02852 0.00000 0.04740 0.04719 -2.73171 D4 0.37455 -0.00190 0.00000 0.05539 0.05518 0.42973 D5 -0.05974 -0.03013 0.00000 -0.01711 -0.01700 -0.07674 D6 3.09371 -0.00350 0.00000 -0.00913 -0.00901 3.08469 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.07304 -0.00381 0.00000 -0.00570 -0.00547 -2.07851 D9 2.09676 -0.00015 0.00000 -0.00371 -0.00321 2.09355 D10 -2.09664 0.00015 0.00000 0.00372 0.00322 -2.09342 D11 2.11350 -0.00366 0.00000 -0.00198 -0.00225 2.11124 D12 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D13 2.07320 0.00381 0.00000 0.00569 0.00547 2.07867 D14 0.00015 -0.00001 0.00000 0.00000 0.00000 0.00015 D15 -2.11323 0.00365 0.00000 0.00198 0.00226 -2.11097 D16 -1.84341 0.06276 0.00000 0.03826 0.03819 -1.80522 D17 2.55499 0.02978 0.00000 0.06721 0.06739 2.62238 D18 0.05226 0.03062 0.00000 0.00791 0.00777 0.06003 D19 1.28634 0.03615 0.00000 0.03022 0.03012 1.31646 D20 -0.59845 0.00318 0.00000 0.05918 0.05931 -0.53913 D21 -3.10118 0.00402 0.00000 -0.00012 -0.00030 -3.10148 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.06113 0.00238 0.00000 -0.00122 -0.00114 2.05999 D24 -2.08091 -0.00547 0.00000 -0.00281 -0.00286 -2.08377 D25 2.08102 0.00547 0.00000 0.00280 0.00285 2.08387 D26 -2.14104 0.00784 0.00000 0.00158 0.00170 -2.13934 D27 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00008 D28 -2.06096 -0.00238 0.00000 0.00122 0.00114 -2.05982 D29 0.00016 -0.00001 0.00000 0.00000 0.00000 0.00016 D30 2.14130 -0.00785 0.00000 -0.00159 -0.00172 2.13958 D31 1.84352 -0.06277 0.00000 -0.03832 -0.03826 1.80526 D32 -1.28623 -0.03616 0.00000 -0.03027 -0.03017 -1.31640 D33 -0.05207 -0.03063 0.00000 -0.00794 -0.00780 -0.05987 D34 3.10137 -0.00403 0.00000 0.00011 0.00029 3.10166 D35 -2.55478 -0.02979 0.00000 -0.06725 -0.06743 -2.62221 D36 0.59866 -0.00319 0.00000 -0.05920 -0.05934 0.53932 D37 -1.83688 0.06554 0.00000 -0.00020 -0.00016 -1.83703 D38 0.05993 0.03012 0.00000 0.01713 0.01702 0.07695 D39 2.77912 0.02851 0.00000 -0.04737 -0.04716 2.73196 D40 1.29286 0.03892 0.00000 -0.00820 -0.00816 1.28470 D41 -3.09351 0.00350 0.00000 0.00913 0.00902 -3.08450 D42 -0.37433 0.00189 0.00000 -0.05537 -0.05516 -0.42949 Item Value Threshold Converged? Maximum Force 0.105115 0.000450 NO RMS Force 0.031817 0.000300 NO Maximum Displacement 0.090003 0.001800 NO RMS Displacement 0.036411 0.001200 NO Predicted change in Energy=-1.206779D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037112 0.606829 -2.592650 2 6 0 -0.295637 1.073567 -1.477392 3 6 0 0.792069 0.409428 -0.897282 4 6 0 -0.953859 -0.135754 0.795774 5 6 0 -1.729915 0.625726 -0.086622 6 6 0 -2.662174 0.099410 -1.016835 7 1 0 -1.588671 1.299649 -3.210729 8 1 0 -0.607061 2.002756 -1.034124 9 1 0 -1.598626 1.693168 -0.072665 10 1 0 -2.858845 -0.962597 -1.022192 11 1 0 -3.472995 0.711195 -1.383631 12 1 0 -0.720612 -0.294942 -3.095848 13 1 0 1.580481 0.963768 -0.413288 14 1 0 1.151402 -0.505612 -1.341803 15 1 0 -1.089556 -1.205487 0.831507 16 1 0 -0.648530 0.267824 1.748155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418249 0.000000 3 C 2.501828 1.400254 0.000000 4 C 3.469838 2.657631 2.492374 0.000000 5 C 2.600098 2.047427 2.657886 1.400263 0.000000 6 C 2.319804 2.600306 3.470187 2.501838 1.418243 7 H 1.079925 2.174283 3.436925 4.302957 3.199089 8 H 2.136015 1.075577 2.124850 2.835846 2.013647 9 H 2.801027 2.013689 2.836090 2.124821 1.075576 10 H 2.871958 3.305028 3.902208 2.760008 2.161607 11 H 2.721423 3.199330 4.303297 3.437030 2.174366 12 H 1.080080 2.161671 2.760078 3.901855 3.304810 13 H 3.424736 2.159673 1.078488 3.015570 3.343606 14 H 2.755311 2.146186 1.078896 3.022938 3.340269 15 H 3.874543 3.339972 3.022776 1.078898 2.146244 16 H 4.371327 3.343338 3.015579 1.078485 2.159605 6 7 8 9 10 6 C 0.000000 7 H 2.721424 0.000000 8 H 2.801163 2.489082 0.000000 9 H 2.136037 3.162658 1.415432 0.000000 10 H 1.080077 3.394229 3.723438 3.089149 0.000000 11 H 1.079931 2.689840 3.162888 2.489209 1.819174 12 H 2.871841 1.819188 3.089178 3.723322 3.052516 13 H 4.371670 4.240521 2.500055 3.279446 4.877424 14 H 3.874922 3.776223 3.078762 3.742726 4.048836 15 H 2.755404 4.781683 3.742486 3.078779 2.574020 16 H 3.424660 5.151607 3.279144 2.499934 3.751567 11 12 13 14 15 11 H 0.000000 12 H 3.394055 0.000000 13 H 5.151987 3.751733 0.000000 14 H 4.781989 2.574004 1.790342 0.000000 15 H 3.776412 4.048373 3.658453 3.199217 0.000000 16 H 4.240550 4.877116 3.181927 3.658660 1.790362 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.158235 1.254605 -0.194105 2 6 0 1.023717 -0.013276 0.427033 3 6 0 1.247855 -1.245612 -0.198924 4 6 0 -1.244518 -1.248699 -0.198941 5 6 0 -1.023709 -0.015758 0.427027 6 6 0 -1.161567 1.251759 -0.194108 7 1 0 1.342172 2.137391 0.400112 8 1 0 0.707711 -0.025955 1.455062 9 1 0 -0.707721 -0.027650 1.455070 10 1 0 -1.528059 1.304248 -1.208749 11 1 0 -1.347666 2.134170 0.400003 12 1 0 1.524454 1.308148 -1.208792 13 1 0 1.593674 -2.095541 0.367791 14 1 0 1.601406 -1.264689 -1.218068 15 1 0 -1.597808 -1.268810 -1.218157 16 1 0 -1.588251 -2.099428 0.367837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3272360 3.8475758 2.3606403 Standard basis: 3-21G (6D, 7F) There are 74 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 227.9446336715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.461902122 A.U. after 13 cycles Convg = 0.4041D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005923445 0.000459095 0.031879007 2 6 0.117156241 0.004705394 -0.090651811 3 6 -0.018959129 0.027997172 -0.050383687 4 6 -0.056889904 0.016149022 -0.013590294 5 6 -0.085538418 -0.058586194 0.105906999 6 6 0.030329241 0.008077149 0.008228380 7 1 -0.002335601 -0.001953882 0.009677328 8 1 0.030966036 0.004049169 -0.031266860 9 1 -0.030426746 -0.015117080 0.028258151 10 1 0.005356489 0.003987853 -0.001607776 11 1 0.009770380 0.001827787 -0.002045611 12 1 -0.002640896 0.001495913 0.006158739 13 1 -0.014203628 -0.001085251 0.016953147 14 1 -0.008079201 -0.001997624 0.003058496 15 1 0.003360997 0.001583891 -0.008044493 16 1 0.016210694 0.008407587 -0.012529716 ------------------------------------------------------------------- Cartesian Forces: Max 0.117156241 RMS 0.034983024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089643886 RMS 0.027211533 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 --- -0.15688 0.00741 0.01817 0.01925 0.01997 Eigenvalues --- 0.03308 0.03658 0.03956 0.05036 0.05042 Eigenvalues --- 0.05210 0.05465 0.05559 0.05948 0.07365 Eigenvalues --- 0.07678 0.07766 0.07940 0.08147 0.08522 Eigenvalues --- 0.08684 0.10272 0.10899 0.12307 0.15977 Eigenvalues --- 0.15997 0.17545 0.21753 0.35959 0.36030 Eigenvalues --- 0.36030 0.36030 0.36037 0.36057 0.36059 Eigenvalues --- 0.36059 0.36076 0.36367 0.37021 0.38899 Eigenvalues --- 0.41450 0.436531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.57162 -0.56957 -0.17246 0.17235 -0.17229 D42 D35 D17 D36 D20 1 0.17223 0.17167 -0.17156 0.17152 -0.17147 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06595 -0.06595 -0.02679 -0.15688 2 R2 -0.57162 0.57162 0.00000 0.00741 3 R3 0.00415 -0.00415 0.00000 0.01817 4 R4 0.00344 -0.00344 0.00000 0.01925 5 R5 -0.06565 0.06565 0.00908 0.01997 6 R6 0.00009 -0.00009 0.00000 0.03308 7 R7 0.56957 -0.56957 -0.02184 0.03658 8 R8 -0.00412 0.00412 0.00000 0.03956 9 R9 -0.00341 0.00341 0.02189 0.05036 10 R10 -0.06565 0.06565 -0.00201 0.05042 11 R11 -0.00342 0.00342 0.05634 0.05210 12 R12 -0.00412 0.00412 -0.00020 0.05465 13 R13 0.06595 -0.06595 0.02793 0.05559 14 R14 0.00008 -0.00008 0.00214 0.05948 15 R15 0.00344 -0.00344 0.00000 0.07365 16 R16 0.00416 -0.00416 -0.00135 0.07678 17 A1 0.11092 -0.11092 0.00517 0.07766 18 A2 -0.02454 0.02454 -0.00001 0.07940 19 A3 -0.02791 0.02791 -0.00461 0.08147 20 A4 0.04454 -0.04454 -0.00318 0.08522 21 A5 0.00865 -0.00865 -0.00001 0.08684 22 A6 -0.02494 0.02494 0.00000 0.10272 23 A7 -0.00042 0.00042 -0.07455 0.10899 24 A8 -0.01284 0.01284 -0.00001 0.12307 25 A9 0.01325 -0.01325 0.00113 0.15977 26 A10 -0.11156 0.11156 -0.00001 0.15997 27 A11 0.03470 -0.03470 0.00001 0.17545 28 A12 0.02687 -0.02687 0.04064 0.21753 29 A13 -0.04511 0.04511 0.00166 0.35959 30 A14 -0.00742 0.00742 -0.00167 0.36030 31 A15 0.02888 -0.02888 -0.00003 0.36030 32 A16 -0.11151 0.11151 -0.00266 0.36030 33 A17 -0.00752 0.00752 -0.00099 0.36037 34 A18 -0.04510 0.04510 -0.00148 0.36057 35 A19 0.02685 -0.02685 -0.00009 0.36059 36 A20 0.03474 -0.03474 -0.00019 0.36059 37 A21 0.02888 -0.02888 -0.00601 0.36076 38 A22 -0.00039 0.00039 -0.00001 0.36367 39 A23 0.01324 -0.01324 -0.02028 0.37021 40 A24 -0.01285 0.01285 -0.00001 0.38899 41 A25 0.11097 -0.11097 0.00000 0.41450 42 A26 0.00855 -0.00855 -0.05810 0.43653 43 A27 0.04455 -0.04455 0.000001000.00000 44 A28 -0.02793 0.02793 0.000001000.00000 45 A29 -0.02450 0.02450 0.000001000.00000 46 A30 -0.02495 0.02495 0.000001000.00000 47 D1 0.05632 -0.05632 0.000001000.00000 48 D2 0.05614 -0.05614 0.000001000.00000 49 D3 0.17246 -0.17246 0.000001000.00000 50 D4 0.17229 -0.17229 0.000001000.00000 51 D5 -0.01293 0.01293 0.000001000.00000 52 D6 -0.01310 0.01310 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01081 0.01081 0.000001000.00000 55 D9 -0.00927 0.00927 0.000001000.00000 56 D10 0.00931 -0.00931 0.000001000.00000 57 D11 -0.00151 0.00151 0.000001000.00000 58 D12 0.00003 -0.00003 0.000001000.00000 59 D13 0.01081 -0.01081 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00154 -0.00154 0.000001000.00000 62 D16 0.05565 -0.05565 0.000001000.00000 63 D17 0.17156 -0.17156 0.000001000.00000 64 D18 -0.01293 0.01293 0.000001000.00000 65 D19 0.05556 -0.05556 0.000001000.00000 66 D20 0.17147 -0.17147 0.000001000.00000 67 D21 -0.01303 0.01303 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00584 0.00584 0.000001000.00000 70 D24 -0.00334 0.00334 0.000001000.00000 71 D25 0.00331 -0.00331 0.000001000.00000 72 D26 -0.00253 0.00253 0.000001000.00000 73 D27 -0.00003 0.00003 0.000001000.00000 74 D28 0.00585 -0.00585 0.000001000.00000 75 D29 0.00001 -0.00001 0.000001000.00000 76 D30 0.00251 -0.00251 0.000001000.00000 77 D31 -0.05583 0.05583 0.000001000.00000 78 D32 -0.05568 0.05568 0.000001000.00000 79 D33 0.01285 -0.01285 0.000001000.00000 80 D34 0.01300 -0.01300 0.000001000.00000 81 D35 -0.17167 0.17167 0.000001000.00000 82 D36 -0.17152 0.17152 0.000001000.00000 83 D37 -0.05614 0.05614 0.000001000.00000 84 D38 0.01301 -0.01301 0.000001000.00000 85 D39 -0.17235 0.17235 0.000001000.00000 86 D40 -0.05602 0.05602 0.000001000.00000 87 D41 0.01313 -0.01313 0.000001000.00000 88 D42 -0.17223 0.17223 0.000001000.00000 RFO step: Lambda0=4.448108396D-03 Lambda=-8.09045970D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.06941676 RMS(Int)= 0.00300416 Iteration 2 RMS(Cart)= 0.00401159 RMS(Int)= 0.00043845 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00043842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68010 -0.04419 0.00000 -0.03196 -0.03196 2.64814 R2 4.38379 0.06429 0.00000 0.21766 0.21766 4.60146 R3 2.04076 -0.00560 0.00000 -0.00409 -0.00409 2.03668 R4 2.04106 -0.00489 0.00000 -0.00355 -0.00355 2.03750 R5 2.64610 -0.07069 0.00000 -0.03159 -0.03159 2.61451 R6 2.03255 -0.01835 0.00000 -0.01173 -0.01173 2.02082 R7 4.70991 0.08964 0.00000 0.09723 0.09722 4.80713 R8 2.03805 -0.00333 0.00000 -0.00165 -0.00165 2.03640 R9 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R10 2.64611 -0.07066 0.00000 -0.03158 -0.03158 2.61454 R11 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R12 2.03804 -0.00333 0.00000 -0.00165 -0.00165 2.03639 R13 2.68009 -0.04421 0.00000 -0.03197 -0.03197 2.64812 R14 2.03254 -0.01835 0.00000 -0.01172 -0.01172 2.02082 R15 2.04105 -0.00489 0.00000 -0.00355 -0.00355 2.03750 R16 2.04077 -0.00561 0.00000 -0.00409 -0.00409 2.03668 A1 1.47470 0.03638 0.00000 0.04228 0.04157 1.51628 A2 2.10128 -0.00434 0.00000 -0.00255 -0.00292 2.09836 A3 2.08050 -0.00644 0.00000 -0.00532 -0.00450 2.07601 A4 1.74297 0.00999 0.00000 0.00754 0.00784 1.75081 A5 1.91678 -0.04089 0.00000 -0.05620 -0.05611 1.86067 A6 2.00276 0.00756 0.00000 0.01024 0.00993 2.01269 A7 2.18439 0.03573 0.00000 0.02625 0.02611 2.21050 A8 2.04542 -0.01698 0.00000 -0.01049 -0.01084 2.03458 A9 2.05321 -0.01914 0.00000 -0.01649 -0.01684 2.03638 A10 1.41114 0.02963 0.00000 0.06549 0.06482 1.47596 A11 2.10597 -0.00472 0.00000 -0.00998 -0.01094 2.09503 A12 2.08322 -0.00612 0.00000 -0.01092 -0.00972 2.07349 A13 1.89619 0.00716 0.00000 0.01048 0.01091 1.90710 A14 1.90463 -0.04110 0.00000 -0.05521 -0.05515 1.84948 A15 1.95774 0.01197 0.00000 0.00847 0.00808 1.96582 A16 1.41134 0.02962 0.00000 0.06547 0.06480 1.47614 A17 1.90444 -0.04110 0.00000 -0.05520 -0.05514 1.84930 A18 1.89620 0.00717 0.00000 0.01048 0.01092 1.90712 A19 2.08330 -0.00612 0.00000 -0.01092 -0.00972 2.07357 A20 2.10585 -0.00472 0.00000 -0.00998 -0.01094 2.09491 A21 1.95777 0.01197 0.00000 0.00847 0.00808 1.96585 A22 2.18440 0.03572 0.00000 0.02624 0.02610 2.21050 A23 2.05316 -0.01912 0.00000 -0.01647 -0.01682 2.03634 A24 2.04547 -0.01699 0.00000 -0.01050 -0.01086 2.03461 A25 1.47454 0.03639 0.00000 0.04229 0.04158 1.51612 A26 1.91693 -0.04089 0.00000 -0.05619 -0.05610 1.86083 A27 1.74297 0.00998 0.00000 0.00753 0.00783 1.75079 A28 2.08041 -0.00644 0.00000 -0.00531 -0.00449 2.07592 A29 2.10142 -0.00434 0.00000 -0.00257 -0.00294 2.09848 A30 2.00273 0.00756 0.00000 0.01025 0.00993 2.01266 D1 1.83718 -0.05434 0.00000 -0.10668 -0.10689 1.73029 D2 -1.28457 -0.03034 0.00000 -0.06106 -0.06102 -1.34559 D3 -2.73171 -0.02165 0.00000 -0.07343 -0.07375 -2.80546 D4 0.42973 0.00235 0.00000 -0.02781 -0.02788 0.40185 D5 -0.07674 -0.02704 0.00000 -0.06518 -0.06526 -0.14199 D6 3.08469 -0.00304 0.00000 -0.01956 -0.01938 3.06531 D7 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D8 -2.07851 -0.00250 0.00000 -0.00444 -0.00371 -2.08222 D9 2.09355 0.00076 0.00000 0.00345 0.00387 2.09743 D10 -2.09342 -0.00076 0.00000 -0.00346 -0.00388 -2.09730 D11 2.11124 -0.00326 0.00000 -0.00791 -0.00759 2.10365 D12 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D13 2.07867 0.00250 0.00000 0.00444 0.00370 2.08237 D14 0.00015 -0.00001 0.00000 -0.00001 -0.00001 0.00014 D15 -2.11097 0.00325 0.00000 0.00788 0.00756 -2.10341 D16 -1.80522 0.05679 0.00000 0.09478 0.09495 -1.71027 D17 2.62238 0.03159 0.00000 0.04529 0.04565 2.66803 D18 0.06003 0.02559 0.00000 0.06671 0.06668 0.12671 D19 1.31646 0.03272 0.00000 0.04904 0.04910 1.36556 D20 -0.53913 0.00751 0.00000 -0.00045 -0.00020 -0.53933 D21 -3.10148 0.00152 0.00000 0.02097 0.02083 -3.08065 D22 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D23 2.05999 0.00253 0.00000 0.00843 0.00724 2.06723 D24 -2.08377 -0.00384 0.00000 -0.00894 -0.00985 -2.09362 D25 2.08387 0.00384 0.00000 0.00894 0.00985 2.09372 D26 -2.13934 0.00637 0.00000 0.01736 0.01709 -2.12226 D27 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D28 -2.05982 -0.00253 0.00000 -0.00844 -0.00725 -2.06707 D29 0.00016 -0.00001 0.00000 -0.00001 -0.00001 0.00014 D30 2.13958 -0.00638 0.00000 -0.01738 -0.01710 2.12248 D31 1.80526 -0.05680 0.00000 -0.09478 -0.09495 1.71031 D32 -1.31640 -0.03273 0.00000 -0.04905 -0.04911 -1.36550 D33 -0.05987 -0.02560 0.00000 -0.06672 -0.06668 -0.12656 D34 3.10166 -0.00153 0.00000 -0.02098 -0.02084 3.08082 D35 -2.62221 -0.03160 0.00000 -0.04530 -0.04566 -2.66787 D36 0.53932 -0.00752 0.00000 0.00043 0.00018 0.53950 D37 -1.83703 0.05433 0.00000 0.10664 0.10685 -1.73018 D38 0.07695 0.02703 0.00000 0.06515 0.06522 0.14218 D39 2.73196 0.02164 0.00000 0.07339 0.07371 2.80567 D40 1.28470 0.03033 0.00000 0.06102 0.06099 1.34569 D41 -3.08450 0.00303 0.00000 0.01954 0.01936 -3.06514 D42 -0.42949 -0.00236 0.00000 0.02778 0.02784 -0.40165 Item Value Threshold Converged? Maximum Force 0.089644 0.000450 NO RMS Force 0.027212 0.000300 NO Maximum Displacement 0.266242 0.001800 NO RMS Displacement 0.071352 0.001200 NO Predicted change in Energy=-9.044725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992704 0.625116 -2.625756 2 6 0 -0.215707 1.098075 -1.559770 3 6 0 0.805488 0.420473 -0.917745 4 6 0 -0.976478 -0.135955 0.810265 5 6 0 -1.814322 0.598907 -0.009621 6 6 0 -2.698437 0.092480 -0.971691 7 1 0 -1.537048 1.315886 -3.248733 8 1 0 -0.476169 2.057977 -1.166954 9 1 0 -1.739515 1.663511 0.058054 10 1 0 -2.857541 -0.972592 -1.024816 11 1 0 -3.513159 0.698748 -1.332588 12 1 0 -0.720020 -0.305122 -3.097793 13 1 0 1.602073 0.969420 -0.443024 14 1 0 1.134696 -0.524629 -1.319277 15 1 0 -1.062629 -1.210851 0.811715 16 1 0 -0.678169 0.257485 1.768109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401336 0.000000 3 C 2.488509 1.383539 0.000000 4 C 3.519337 2.778249 2.543822 0.000000 5 C 2.742245 2.282038 2.778477 1.383553 0.000000 6 C 2.434986 2.742446 3.519656 2.488513 1.401324 7 H 1.077763 2.155454 3.423849 4.347131 3.329082 8 H 2.109029 1.069372 2.094318 2.995503 2.293241 9 H 2.973017 2.293265 2.995725 2.094308 1.069372 10 H 2.931432 3.398989 3.920443 2.757877 2.142087 11 H 2.833795 3.329303 4.347441 3.423931 2.155518 12 H 1.078201 2.142151 2.757947 3.920115 3.398760 13 H 3.408187 2.137288 1.077614 3.072704 3.463651 14 H 2.748569 2.124758 1.078343 3.023751 3.416759 15 H 3.897675 3.416483 3.023592 1.078343 2.124820 16 H 4.420422 3.463414 3.072721 1.077612 2.137226 6 7 8 9 10 6 C 0.000000 7 H 2.833808 0.000000 8 H 2.973177 2.451524 0.000000 9 H 2.109039 3.331168 1.803411 0.000000 10 H 1.078200 3.453497 3.856875 3.061312 0.000000 11 H 1.077766 2.820902 3.331403 2.451625 1.821521 12 H 2.931301 1.821533 3.061346 3.856715 3.051514 13 H 4.420736 4.224468 2.455224 3.449501 4.898781 14 H 3.898019 3.774720 3.047613 3.866017 4.028069 15 H 2.748651 4.805904 3.865786 3.047644 2.579016 16 H 3.408110 5.198710 3.449227 2.455127 3.750091 11 12 13 14 15 11 H 0.000000 12 H 3.453306 0.000000 13 H 5.199057 3.750250 0.000000 14 H 4.806182 2.579006 1.794002 0.000000 15 H 3.774878 4.027651 3.664504 3.136919 0.000000 16 H 4.224476 4.898497 3.255068 3.664715 1.794020 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216818 1.246180 -0.192286 2 6 0 1.141016 -0.010376 0.423395 3 6 0 1.272590 -1.241704 -0.193615 4 6 0 -1.271232 -1.242865 -0.193613 5 6 0 -1.141022 -0.011373 0.423391 6 6 0 -1.218168 1.245082 -0.192300 7 1 0 1.409383 2.128136 0.396478 8 1 0 0.901693 -0.018764 1.465609 9 1 0 -0.901718 -0.019525 1.465612 10 1 0 -1.526531 1.302580 -1.223863 11 1 0 -1.411518 2.126934 0.396369 12 1 0 1.524983 1.304099 -1.223886 13 1 0 1.628590 -2.090535 0.366743 14 1 0 1.569248 -1.274521 -1.229830 15 1 0 -1.567671 -1.276101 -1.229877 16 1 0 -1.626477 -2.091966 0.366812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3569495 3.5252776 2.2440591 Standard basis: 3-21G (6D, 7F) There are 74 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 224.6952016060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.525275869 A.U. after 13 cycles Convg = 0.2660D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008248416 -0.000203675 0.028003830 2 6 0.053962199 0.000354345 -0.054550705 3 6 -0.011136082 0.009123142 -0.029021013 4 6 -0.030627627 0.003039231 -0.010113597 5 6 -0.051014447 -0.032429305 0.047262447 6 6 0.026880030 0.005608615 0.009942300 7 1 -0.004262367 -0.002351410 0.008552708 8 1 0.009618076 0.006535367 -0.009760376 9 1 -0.011115199 0.000062239 0.010341746 10 1 0.003675914 0.002620583 -0.003226416 11 1 0.008784123 0.001724531 -0.004085777 12 1 -0.003794527 0.000291615 0.004028113 13 1 -0.012421242 -0.000900347 0.015348178 14 1 -0.005980812 -0.002157029 0.004188473 15 1 0.004524106 0.001131532 -0.006007649 16 1 0.014659438 0.007550564 -0.010902262 ------------------------------------------------------------------- Cartesian Forces: Max 0.054550705 RMS 0.018925989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031965262 RMS 0.012377704 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17288 0.00680 0.01823 0.01931 0.02045 Eigenvalues --- 0.02900 0.03276 0.04364 0.05173 0.05445 Eigenvalues --- 0.05677 0.05709 0.05995 0.07083 0.07247 Eigenvalues --- 0.07736 0.07891 0.07925 0.08267 0.08320 Eigenvalues --- 0.08466 0.10232 0.12239 0.15914 0.15967 Eigenvalues --- 0.16155 0.17758 0.32412 0.36013 0.36029 Eigenvalues --- 0.36030 0.36030 0.36050 0.36056 0.36059 Eigenvalues --- 0.36059 0.36367 0.36374 0.39222 0.39623 Eigenvalues --- 0.41614 0.497731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.57559 -0.57272 -0.17054 0.17043 -0.16979 D42 D35 D17 D36 D20 1 0.16974 0.16804 -0.16794 0.16788 -0.16783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06621 -0.06621 -0.01174 -0.17288 2 R2 -0.57559 0.57559 0.00000 0.00680 3 R3 0.00419 -0.00419 0.00000 0.01823 4 R4 0.00348 -0.00348 0.00000 0.01931 5 R5 -0.06575 0.06575 -0.00044 0.02045 6 R6 0.00011 -0.00011 -0.01805 0.02900 7 R7 0.57272 -0.57272 0.00000 0.03276 8 R8 -0.00414 0.00414 -0.00001 0.04364 9 R9 -0.00343 0.00343 -0.01135 0.05173 10 R10 -0.06574 0.06574 0.00002 0.05445 11 R11 -0.00344 0.00344 -0.00450 0.05677 12 R12 -0.00414 0.00414 0.00005 0.05709 13 R13 0.06622 -0.06622 -0.00199 0.05995 14 R14 0.00011 -0.00011 0.00158 0.07083 15 R15 0.00347 -0.00347 0.00000 0.07247 16 R16 0.00419 -0.00419 -0.00001 0.07736 17 A1 0.11097 -0.11097 -0.00420 0.07891 18 A2 -0.02732 0.02732 0.00282 0.07925 19 A3 -0.02547 0.02547 -0.00048 0.08267 20 A4 0.04438 -0.04438 0.00000 0.08320 21 A5 0.00832 -0.00832 -0.00826 0.08466 22 A6 -0.02337 0.02337 0.00000 0.10232 23 A7 -0.00043 0.00043 0.00000 0.12239 24 A8 -0.01270 0.01270 0.00860 0.15914 25 A9 0.01315 -0.01315 -0.00002 0.15967 26 A10 -0.11163 0.11163 -0.01928 0.16155 27 A11 0.03998 -0.03998 0.00001 0.17758 28 A12 0.02609 -0.02609 0.01440 0.32412 29 A13 -0.04529 0.04529 -0.00253 0.36013 30 A14 -0.00756 0.00756 -0.00162 0.36029 31 A15 0.02824 -0.02824 -0.00002 0.36030 32 A16 -0.11158 0.11158 -0.00038 0.36030 33 A17 -0.00765 0.00765 -0.00233 0.36050 34 A18 -0.04528 0.04528 0.00058 0.36056 35 A19 0.02607 -0.02607 -0.00007 0.36059 36 A20 0.04002 -0.04002 0.00007 0.36059 37 A21 0.02824 -0.02824 -0.00007 0.36367 38 A22 -0.00042 0.00042 0.00204 0.36374 39 A23 0.01314 -0.01314 0.00000 0.39222 40 A24 -0.01271 0.01271 -0.00383 0.39623 41 A25 0.11103 -0.11103 -0.00001 0.41614 42 A26 0.00822 -0.00822 -0.04554 0.49773 43 A27 0.04439 -0.04439 0.000001000.00000 44 A28 -0.02548 0.02548 0.000001000.00000 45 A29 -0.02728 0.02728 0.000001000.00000 46 A30 -0.02337 0.02337 0.000001000.00000 47 D1 0.05586 -0.05586 0.000001000.00000 48 D2 0.05511 -0.05511 0.000001000.00000 49 D3 0.17054 -0.17054 0.000001000.00000 50 D4 0.16979 -0.16979 0.000001000.00000 51 D5 -0.01317 0.01317 0.000001000.00000 52 D6 -0.01391 0.01391 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00872 0.00872 0.000001000.00000 55 D9 -0.00603 0.00603 0.000001000.00000 56 D10 0.00606 -0.00606 0.000001000.00000 57 D11 -0.00266 0.00266 0.000001000.00000 58 D12 0.00003 -0.00003 0.000001000.00000 59 D13 0.00872 -0.00872 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00269 -0.00269 0.000001000.00000 62 D16 0.05479 -0.05479 0.000001000.00000 63 D17 0.16794 -0.16794 0.000001000.00000 64 D18 -0.01323 0.01323 0.000001000.00000 65 D19 0.05468 -0.05468 0.000001000.00000 66 D20 0.16783 -0.16783 0.000001000.00000 67 D21 -0.01333 0.01333 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00376 0.00376 0.000001000.00000 70 D24 0.00053 -0.00053 0.000001000.00000 71 D25 -0.00056 0.00056 0.000001000.00000 72 D26 -0.00433 0.00433 0.000001000.00000 73 D27 -0.00004 0.00004 0.000001000.00000 74 D28 0.00377 -0.00377 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00430 -0.00430 0.000001000.00000 77 D31 -0.05496 0.05496 0.000001000.00000 78 D32 -0.05480 0.05480 0.000001000.00000 79 D33 0.01315 -0.01315 0.000001000.00000 80 D34 0.01331 -0.01331 0.000001000.00000 81 D35 -0.16804 0.16804 0.000001000.00000 82 D36 -0.16788 0.16788 0.000001000.00000 83 D37 -0.05568 0.05568 0.000001000.00000 84 D38 0.01325 -0.01325 0.000001000.00000 85 D39 -0.17043 0.17043 0.000001000.00000 86 D40 -0.05499 0.05499 0.000001000.00000 87 D41 0.01394 -0.01394 0.000001000.00000 88 D42 -0.16974 0.16974 0.000001000.00000 RFO step: Lambda0=7.929911125D-04 Lambda=-1.73974059D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05823203 RMS(Int)= 0.00315828 Iteration 2 RMS(Cart)= 0.00331812 RMS(Int)= 0.00123618 Iteration 3 RMS(Cart)= 0.00001675 RMS(Int)= 0.00123612 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64814 -0.03127 0.00000 -0.02868 -0.02868 2.61946 R2 4.60146 0.01938 0.00000 0.00699 0.00679 4.60825 R3 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 R4 2.03750 -0.00297 0.00000 -0.00398 -0.00398 2.03353 R5 2.61451 -0.03197 0.00000 -0.02104 -0.02105 2.59346 R6 2.02082 -0.00006 0.00000 0.01794 0.01794 2.03876 R7 4.80713 0.02950 0.00000 -0.09523 -0.09503 4.71210 R8 2.03640 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R9 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03650 R10 2.61454 -0.03196 0.00000 -0.02106 -0.02107 2.59347 R11 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03650 R12 2.03639 -0.00288 0.00000 -0.00405 -0.00405 2.03234 R13 2.64812 -0.03128 0.00000 -0.02867 -0.02867 2.61945 R14 2.02082 -0.00006 0.00000 0.01794 0.01794 2.03876 R15 2.03750 -0.00297 0.00000 -0.00397 -0.00397 2.03353 R16 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 A1 1.51628 0.01462 0.00000 0.03713 0.04039 1.55666 A2 2.09836 -0.00198 0.00000 0.00374 0.00376 2.10212 A3 2.07601 -0.00109 0.00000 0.01053 0.01039 2.08639 A4 1.75081 0.00225 0.00000 -0.04918 -0.05082 1.69999 A5 1.86067 -0.01933 0.00000 -0.04523 -0.04658 1.81409 A6 2.01269 0.00394 0.00000 0.01222 0.01027 2.02296 A7 2.21050 0.00352 0.00000 -0.05205 -0.05358 2.15692 A8 2.03458 -0.00254 0.00000 0.02213 0.02091 2.05549 A9 2.03638 -0.00173 0.00000 0.02468 0.02332 2.05970 A10 1.47596 0.01241 0.00000 0.05725 0.06042 1.53638 A11 2.09503 -0.00129 0.00000 0.00757 0.00812 2.10315 A12 2.07349 -0.00134 0.00000 0.00962 0.01001 2.08351 A13 1.90710 -0.00175 0.00000 -0.06333 -0.06593 1.84117 A14 1.84948 -0.02008 0.00000 -0.05119 -0.05243 1.79705 A15 1.96582 0.00743 0.00000 0.01626 0.01331 1.97913 A16 1.47614 0.01240 0.00000 0.05719 0.06035 1.53649 A17 1.84930 -0.02008 0.00000 -0.05114 -0.05238 1.79692 A18 1.90712 -0.00175 0.00000 -0.06333 -0.06592 1.84120 A19 2.07357 -0.00134 0.00000 0.00958 0.00997 2.08354 A20 2.09491 -0.00128 0.00000 0.00762 0.00816 2.10308 A21 1.96585 0.00743 0.00000 0.01626 0.01331 1.97916 A22 2.21050 0.00352 0.00000 -0.05205 -0.05358 2.15692 A23 2.03634 -0.00172 0.00000 0.02468 0.02332 2.05966 A24 2.03461 -0.00255 0.00000 0.02213 0.02091 2.05552 A25 1.51612 0.01463 0.00000 0.03718 0.04043 1.55655 A26 1.86083 -0.01933 0.00000 -0.04525 -0.04660 1.81422 A27 1.75079 0.00224 0.00000 -0.04919 -0.05083 1.69997 A28 2.07592 -0.00109 0.00000 0.01058 0.01043 2.08636 A29 2.09848 -0.00199 0.00000 0.00367 0.00369 2.10217 A30 2.01266 0.00395 0.00000 0.01223 0.01028 2.02294 D1 1.73029 -0.02615 0.00000 -0.10950 -0.10880 1.62149 D2 -1.34559 -0.01180 0.00000 -0.01152 -0.01165 -1.35725 D3 -2.80546 -0.01513 0.00000 -0.14468 -0.14384 -2.94929 D4 0.40185 -0.00078 0.00000 -0.04670 -0.04669 0.35516 D5 -0.14199 -0.01204 0.00000 -0.07965 -0.07959 -0.22158 D6 3.06531 0.00231 0.00000 0.01833 0.01756 3.08287 D7 0.00002 0.00000 0.00000 0.00003 0.00003 0.00004 D8 -2.08222 -0.00139 0.00000 -0.01791 -0.01735 -2.09957 D9 2.09743 0.00069 0.00000 0.00832 0.00764 2.10507 D10 -2.09730 -0.00069 0.00000 -0.00832 -0.00764 -2.10494 D11 2.10365 -0.00208 0.00000 -0.02625 -0.02503 2.07862 D12 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D13 2.08237 0.00139 0.00000 0.01789 0.01734 2.09971 D14 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00009 D15 -2.10341 0.00207 0.00000 0.02618 0.02496 -2.07845 D16 -1.71027 0.02723 0.00000 0.10108 0.09960 -1.61067 D17 2.66803 0.02221 0.00000 0.14061 0.13958 2.80761 D18 0.12671 0.01098 0.00000 0.07424 0.07393 0.20064 D19 1.36556 0.01285 0.00000 0.00292 0.00214 1.36770 D20 -0.53933 0.00782 0.00000 0.04245 0.04212 -0.49721 D21 -3.08065 -0.00341 0.00000 -0.02392 -0.02352 -3.10418 D22 0.00002 0.00000 0.00000 0.00003 0.00003 0.00004 D23 2.06723 0.00106 0.00000 0.02326 0.02235 2.08958 D24 -2.09362 -0.00280 0.00000 -0.02220 -0.02098 -2.11460 D25 2.09372 0.00280 0.00000 0.02223 0.02101 2.11473 D26 -2.12226 0.00386 0.00000 0.04546 0.04334 -2.07892 D27 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D28 -2.06707 -0.00106 0.00000 -0.02328 -0.02237 -2.08944 D29 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00010 D30 2.12248 -0.00387 0.00000 -0.04550 -0.04338 2.07910 D31 1.71031 -0.02724 0.00000 -0.10111 -0.09963 1.61068 D32 -1.36550 -0.01286 0.00000 -0.00296 -0.00218 -1.36769 D33 -0.12656 -0.01098 0.00000 -0.07429 -0.07399 -0.20054 D34 3.08082 0.00340 0.00000 0.02386 0.02346 3.10428 D35 -2.66787 -0.02222 0.00000 -0.14066 -0.13964 -2.80751 D36 0.53950 -0.00783 0.00000 -0.04252 -0.04219 0.49731 D37 -1.73018 0.02614 0.00000 0.10941 0.10871 -1.62148 D38 0.14218 0.01203 0.00000 0.07955 0.07949 0.22167 D39 2.80567 0.01512 0.00000 0.14456 0.14372 2.94938 D40 1.34569 0.01179 0.00000 0.01143 0.01156 1.35725 D41 -3.06514 -0.00231 0.00000 -0.01843 -0.01765 -3.08279 D42 -0.40165 0.00078 0.00000 0.04659 0.04657 -0.35508 Item Value Threshold Converged? Maximum Force 0.031965 0.000450 NO RMS Force 0.012378 0.000300 NO Maximum Displacement 0.160006 0.001800 NO RMS Displacement 0.059605 0.001200 NO Predicted change in Energy=-2.662406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972530 0.625075 -2.607648 2 6 0 -0.181684 1.146146 -1.595482 3 6 0 0.766505 0.417780 -0.921757 4 6 0 -0.980208 -0.127621 0.772130 5 6 0 -1.862365 0.621325 0.034313 6 6 0 -2.680737 0.091596 -0.951117 7 1 0 -1.571003 1.274103 -3.219485 8 1 0 -0.425539 2.128601 -1.222302 9 1 0 -1.812852 1.695400 0.122952 10 1 0 -2.793915 -0.975643 -1.029707 11 1 0 -3.473094 0.680015 -1.375011 12 1 0 -0.722495 -0.328729 -3.038604 13 1 0 1.550176 0.913401 -0.376918 14 1 0 1.052182 -0.551885 -1.295262 15 1 0 -1.033049 -1.203046 0.727043 16 1 0 -0.599034 0.242410 1.707230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386158 0.000000 3 C 2.430935 1.372402 0.000000 4 C 3.462587 2.804587 2.493536 0.000000 5 C 2.787792 2.399241 2.804721 1.372405 0.000000 6 C 2.438579 2.787929 3.462765 2.430934 1.386153 7 H 1.074128 2.141021 3.387742 4.271635 3.331399 8 H 2.116359 1.078863 2.106705 3.062018 2.432166 9 H 3.050887 2.432160 3.062158 2.106688 1.078864 10 H 2.893033 3.412600 3.824902 2.693565 2.133127 11 H 2.788410 3.331556 4.271815 3.387768 2.141048 12 H 1.076096 2.133152 2.693592 3.824729 3.412437 13 H 3.379842 2.130353 1.075467 2.967639 3.449617 14 H 2.684595 2.120346 1.077668 2.929969 3.411565 15 H 3.803401 3.411400 2.929849 1.077667 2.120371 16 H 4.347886 3.449468 2.967663 1.075467 2.130313 6 7 8 9 10 6 C 0.000000 7 H 2.788427 0.000000 8 H 3.051041 2.455809 0.000000 9 H 2.116374 3.377554 1.980406 0.000000 10 H 1.076097 3.369273 3.909300 3.070111 0.000000 11 H 1.074128 2.715322 3.377767 2.455871 1.822560 12 H 2.892920 1.822569 3.070115 3.909145 2.957185 13 H 4.348068 4.236986 2.468771 3.488746 4.781814 14 H 3.803576 3.730679 3.061697 3.907690 3.878472 15 H 2.684623 4.690496 3.907543 3.061701 2.497705 16 H 3.379800 5.126562 3.488549 2.468699 3.713756 11 12 13 14 15 11 H 0.000000 12 H 3.369110 0.000000 13 H 5.126782 3.713824 0.000000 14 H 4.690635 2.497702 1.799561 0.000000 15 H 3.730733 3.878269 3.517262 2.976898 0.000000 16 H 4.236971 4.781672 3.068062 3.517440 1.799578 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218948 1.216733 -0.200901 2 6 0 1.199622 -0.006433 0.450961 3 6 0 1.247108 -1.214038 -0.199363 4 6 0 -1.246427 -1.214610 -0.199313 5 6 0 -1.199619 -0.006948 0.450959 6 6 0 -1.219631 1.216175 -0.200953 7 1 0 1.357109 2.126543 0.353093 8 1 0 0.990208 -0.008770 1.509302 9 1 0 -0.990198 -0.009155 1.509300 10 1 0 -1.478987 1.256973 -1.244531 11 1 0 -1.358213 2.125968 0.352962 12 1 0 1.478198 1.257749 -1.244496 13 1 0 1.534572 -2.106646 0.327178 14 1 0 1.488844 -1.239925 -1.249249 15 1 0 -1.488053 -1.240712 -1.249218 16 1 0 -1.533490 -2.107299 0.327311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4574362 3.4864108 2.2756038 Standard basis: 3-21G (6D, 7F) There are 74 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 225.4176704793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.554315044 A.U. after 12 cycles Convg = 0.6936D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667272 0.004686946 0.019429097 2 6 0.028795995 -0.000981517 -0.039338731 3 6 -0.001476500 0.003984648 -0.006632658 4 6 -0.007561465 0.002082931 -0.000725051 5 6 -0.036597847 -0.021404057 0.024085373 6 6 0.017048584 0.010219320 0.002252106 7 1 -0.003113040 -0.001289835 0.004273144 8 1 0.008564963 -0.000526052 -0.009011648 9 1 -0.008258911 -0.005778765 0.007298388 10 1 0.002896598 0.001725085 -0.002543305 11 1 0.004404062 0.001060134 -0.003012184 12 1 -0.002889623 -0.000080629 0.003071036 13 1 -0.009253445 -0.000460228 0.011002544 14 1 -0.005179303 -0.000715664 0.002864053 15 1 0.002842003 0.001792086 -0.004917297 16 1 0.010445200 0.005685598 -0.008094867 ------------------------------------------------------------------- Cartesian Forces: Max 0.039338731 RMS 0.011698384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019414715 RMS 0.007936731 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 --- -0.22075 0.00647 0.01194 0.01816 0.01968 Eigenvalues --- 0.02230 0.03480 0.04491 0.05444 0.05718 Eigenvalues --- 0.05747 0.05936 0.06399 0.07291 0.07304 Eigenvalues --- 0.07643 0.07821 0.08100 0.08128 0.08304 Eigenvalues --- 0.08512 0.09968 0.12608 0.15770 0.15771 Eigenvalues --- 0.16194 0.17603 0.32365 0.36024 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.38870 0.39314 0.40672 Eigenvalues --- 0.41488 0.495521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.56334 -0.56053 0.18602 0.18602 -0.17792 R5 D35 D17 D36 D20 1 -0.17790 -0.14764 0.14756 -0.13902 0.13899 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06548 0.18602 0.00111 -0.22075 2 R2 -0.57245 -0.56053 -0.00001 0.00647 3 R3 0.00408 -0.00111 -0.03409 0.01194 4 R4 0.00340 -0.00099 0.00000 0.01816 5 R5 -0.06660 -0.17790 0.00000 0.01968 6 R6 0.00003 0.01978 0.01249 0.02230 7 R7 0.57496 0.56334 0.00000 0.03480 8 R8 -0.00424 -0.00250 -0.00001 0.04491 9 R9 -0.00349 0.00091 -0.01720 0.05444 10 R10 -0.06659 -0.17792 -0.00222 0.05718 11 R11 -0.00349 0.00091 0.00001 0.05747 12 R12 -0.00423 -0.00250 0.00000 0.05936 13 R13 0.06549 0.18602 0.00043 0.06399 14 R14 0.00003 0.01980 0.00224 0.07291 15 R15 0.00339 -0.00099 -0.00004 0.07304 16 R16 0.00408 -0.00111 0.00000 0.07643 17 A1 0.11186 0.10984 0.00832 0.07821 18 A2 -0.02400 -0.02034 0.00000 0.08100 19 A3 -0.02219 -0.02704 -0.00080 0.08128 20 A4 0.04073 -0.00186 -0.00345 0.08304 21 A5 0.00836 0.02307 -0.00500 0.08512 22 A6 -0.01902 -0.00610 0.00000 0.09968 23 A7 -0.00023 -0.04479 0.00000 0.12608 24 A8 -0.01289 0.02428 0.00898 0.15770 25 A9 0.01295 0.01898 0.00184 0.15771 26 A10 -0.10955 -0.10917 -0.02208 0.16194 27 A11 0.03659 0.03208 0.00000 0.17603 28 A12 0.02315 0.03042 0.02084 0.32365 29 A13 -0.04167 -0.02054 -0.00312 0.36024 30 A14 -0.01098 -0.00266 -0.00007 0.36030 31 A15 0.02377 0.00682 -0.00007 0.36030 32 A16 -0.10948 -0.10911 -0.00041 0.36031 33 A17 -0.01108 -0.00276 -0.00047 0.36056 34 A18 -0.04166 -0.02053 -0.00018 0.36059 35 A19 0.02313 0.03042 -0.00005 0.36059 36 A20 0.03663 0.03208 -0.00260 0.36063 37 A21 0.02377 0.00683 0.00000 0.36367 38 A22 -0.00022 -0.04482 -0.01446 0.38870 39 A23 0.01293 0.01899 0.00000 0.39314 40 A24 -0.01290 0.02430 -0.00634 0.40672 41 A25 0.11193 0.10992 0.00000 0.41488 42 A26 0.00825 0.02297 -0.05039 0.49552 43 A27 0.04074 -0.00186 0.000001000.00000 44 A28 -0.02221 -0.02703 0.000001000.00000 45 A29 -0.02396 -0.02035 0.000001000.00000 46 A30 -0.01904 -0.00609 0.000001000.00000 47 D1 0.05716 0.05590 0.000001000.00000 48 D2 0.05733 0.06489 0.000001000.00000 49 D3 0.16901 0.11730 0.000001000.00000 50 D4 0.16917 0.12630 0.000001000.00000 51 D5 -0.01471 -0.03115 0.000001000.00000 52 D6 -0.01454 -0.02216 0.000001000.00000 53 D7 0.00000 0.00002 0.000001000.00000 54 D8 -0.00927 -0.00557 0.000001000.00000 55 D9 -0.00580 -0.00498 0.000001000.00000 56 D10 0.00583 0.00501 0.000001000.00000 57 D11 -0.00344 -0.00058 0.000001000.00000 58 D12 0.00003 0.00001 0.000001000.00000 59 D13 0.00926 0.00558 0.000001000.00000 60 D14 0.00000 -0.00001 0.000001000.00000 61 D15 0.00347 0.00058 0.000001000.00000 62 D16 0.06149 0.06205 0.000001000.00000 63 D17 0.17129 0.14756 0.000001000.00000 64 D18 -0.01135 -0.00025 0.000001000.00000 65 D19 0.05907 0.05349 0.000001000.00000 66 D20 0.16886 0.13899 0.000001000.00000 67 D21 -0.01377 -0.00881 0.000001000.00000 68 D22 0.00001 -0.00001 0.000001000.00000 69 D23 -0.00404 0.00430 0.000001000.00000 70 D24 0.00021 0.00214 0.000001000.00000 71 D25 -0.00025 -0.00218 0.000001000.00000 72 D26 -0.00429 0.00214 0.000001000.00000 73 D27 -0.00004 -0.00002 0.000001000.00000 74 D28 0.00405 -0.00431 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00426 -0.00216 0.000001000.00000 77 D31 -0.06166 -0.06219 0.000001000.00000 78 D32 -0.05919 -0.05358 0.000001000.00000 79 D33 0.01127 0.00019 0.000001000.00000 80 D34 0.01374 0.00880 0.000001000.00000 81 D35 -0.17139 -0.14764 0.000001000.00000 82 D36 -0.16892 -0.13902 0.000001000.00000 83 D37 -0.05700 -0.05577 0.000001000.00000 84 D38 0.01479 0.03119 0.000001000.00000 85 D39 -0.16890 -0.11724 0.000001000.00000 86 D40 -0.05722 -0.06481 0.000001000.00000 87 D41 0.01456 0.02215 0.000001000.00000 88 D42 -0.16912 -0.12628 0.000001000.00000 RFO step: Lambda0=5.562112067D-06 Lambda=-3.89631472D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.07440557 RMS(Int)= 0.00356637 Iteration 2 RMS(Cart)= 0.00432047 RMS(Int)= 0.00130714 Iteration 3 RMS(Cart)= 0.00002075 RMS(Int)= 0.00130704 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00130704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61946 -0.01713 0.00000 -0.01039 -0.01038 2.60908 R2 4.60825 0.00940 0.00000 -0.09865 -0.09849 4.50976 R3 2.02981 -0.00148 0.00000 -0.00189 -0.00189 2.02792 R4 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R5 2.59346 -0.00933 0.00000 0.00528 0.00528 2.59874 R6 2.03876 -0.00553 0.00000 -0.00587 -0.00587 2.03289 R7 4.71210 0.01171 0.00000 -0.15279 -0.15295 4.55915 R8 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R9 2.03650 -0.00172 0.00000 -0.00484 -0.00484 2.03166 R10 2.59347 -0.00933 0.00000 0.00528 0.00527 2.59874 R11 2.03650 -0.00172 0.00000 -0.00483 -0.00483 2.03166 R12 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R13 2.61945 -0.01713 0.00000 -0.01037 -0.01037 2.60908 R14 2.03876 -0.00553 0.00000 -0.00587 -0.00587 2.03289 R15 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R16 2.02981 -0.00148 0.00000 -0.00188 -0.00188 2.02792 A1 1.55666 0.01071 0.00000 0.06138 0.06350 1.62016 A2 2.10212 -0.00063 0.00000 0.00907 0.00906 2.11117 A3 2.08639 -0.00079 0.00000 -0.00172 -0.00074 2.08565 A4 1.69999 0.00232 0.00000 -0.02481 -0.02640 1.67359 A5 1.81409 -0.01480 0.00000 -0.07345 -0.07429 1.73981 A6 2.02296 0.00199 0.00000 0.00710 0.00524 2.02820 A7 2.15692 0.00591 0.00000 -0.02626 -0.02727 2.12964 A8 2.05549 -0.00391 0.00000 0.00634 0.00511 2.06060 A9 2.05970 -0.00332 0.00000 0.00756 0.00628 2.06597 A10 1.53638 0.01036 0.00000 0.07265 0.07441 1.61079 A11 2.10315 -0.00056 0.00000 0.01231 0.01331 2.11645 A12 2.08351 -0.00124 0.00000 -0.00085 0.00041 2.08392 A13 1.84117 -0.00222 0.00000 -0.06637 -0.06828 1.77289 A14 1.79705 -0.01525 0.00000 -0.07873 -0.07973 1.71732 A15 1.97913 0.00499 0.00000 0.02381 0.01915 1.99828 A16 1.53649 0.01035 0.00000 0.07258 0.07434 1.61083 A17 1.79692 -0.01524 0.00000 -0.07868 -0.07968 1.71724 A18 1.84120 -0.00221 0.00000 -0.06636 -0.06827 1.77293 A19 2.08354 -0.00124 0.00000 -0.00085 0.00041 2.08395 A20 2.10308 -0.00055 0.00000 0.01235 0.01334 2.11641 A21 1.97916 0.00498 0.00000 0.02379 0.01914 1.99829 A22 2.15692 0.00591 0.00000 -0.02626 -0.02727 2.12965 A23 2.05966 -0.00332 0.00000 0.00759 0.00630 2.06596 A24 2.05552 -0.00391 0.00000 0.00631 0.00508 2.06060 A25 1.55655 0.01072 0.00000 0.06142 0.06355 1.62010 A26 1.81422 -0.01481 0.00000 -0.07349 -0.07432 1.73990 A27 1.69997 0.00232 0.00000 -0.02481 -0.02641 1.67356 A28 2.08636 -0.00080 0.00000 -0.00171 -0.00073 2.08562 A29 2.10217 -0.00063 0.00000 0.00904 0.00903 2.11121 A30 2.02294 0.00199 0.00000 0.00711 0.00526 2.02820 D1 1.62149 -0.01929 0.00000 -0.12938 -0.12890 1.49259 D2 -1.35725 -0.00931 0.00000 -0.04012 -0.04016 -1.39741 D3 -2.94929 -0.01030 0.00000 -0.12126 -0.12050 -3.06979 D4 0.35516 -0.00032 0.00000 -0.03200 -0.03177 0.32339 D5 -0.22158 -0.00828 0.00000 -0.07991 -0.07992 -0.30150 D6 3.08287 0.00170 0.00000 0.00934 0.00881 3.09168 D7 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D8 -2.09957 -0.00026 0.00000 -0.00593 -0.00468 -2.10425 D9 2.10507 0.00103 0.00000 0.01639 0.01605 2.12112 D10 -2.10494 -0.00103 0.00000 -0.01642 -0.01608 -2.12103 D11 2.07862 -0.00129 0.00000 -0.02234 -0.02075 2.05787 D12 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D13 2.09971 0.00026 0.00000 0.00590 0.00464 2.10435 D14 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00007 D15 -2.07845 0.00129 0.00000 0.02229 0.02070 -2.05775 D16 -1.61067 0.01941 0.00000 0.12374 0.12320 -1.48746 D17 2.80761 0.01581 0.00000 0.15563 0.15502 2.96262 D18 0.20064 0.00763 0.00000 0.07443 0.07412 0.27476 D19 1.36770 0.00936 0.00000 0.03416 0.03409 1.40180 D20 -0.49721 0.00576 0.00000 0.06606 0.06591 -0.43130 D21 -3.10418 -0.00242 0.00000 -0.01514 -0.01499 -3.11917 D22 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D23 2.08958 -0.00014 0.00000 0.00970 0.00780 2.09738 D24 -2.11460 -0.00228 0.00000 -0.02645 -0.02465 -2.13925 D25 2.11473 0.00228 0.00000 0.02644 0.02463 2.13936 D26 -2.07892 0.00214 0.00000 0.03614 0.03243 -2.04649 D27 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D28 -2.08944 0.00014 0.00000 -0.00973 -0.00782 -2.09727 D29 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D30 2.07910 -0.00214 0.00000 -0.03618 -0.03247 2.04663 D31 1.61068 -0.01941 0.00000 -0.12376 -0.12322 1.48746 D32 -1.36769 -0.00936 0.00000 -0.03418 -0.03411 -1.40180 D33 -0.20054 -0.00763 0.00000 -0.07448 -0.07416 -0.27470 D34 3.10428 0.00242 0.00000 0.01510 0.01495 3.11923 D35 -2.80751 -0.01582 0.00000 -0.15568 -0.15506 -2.96257 D36 0.49731 -0.00577 0.00000 -0.06611 -0.06596 0.43136 D37 -1.62148 0.01928 0.00000 0.12933 0.12885 -1.49262 D38 0.22167 0.00828 0.00000 0.07986 0.07987 0.30154 D39 2.94938 0.01029 0.00000 0.12120 0.12044 3.06983 D40 1.35725 0.00930 0.00000 0.04008 0.04013 1.39737 D41 -3.08279 -0.00170 0.00000 -0.00939 -0.00886 -3.09165 D42 -0.35508 0.00031 0.00000 0.03195 0.03171 -0.32336 Item Value Threshold Converged? Maximum Force 0.019415 0.000450 NO RMS Force 0.007937 0.000300 NO Maximum Displacement 0.190870 0.001800 NO RMS Displacement 0.075024 0.001200 NO Predicted change in Energy=-2.316745D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984933 0.625314 -2.582030 2 6 0 -0.144130 1.178783 -1.637064 3 6 0 0.729951 0.413482 -0.901229 4 6 0 -0.960039 -0.114226 0.737704 5 6 0 -1.911202 0.626960 0.076578 6 6 0 -2.656606 0.103230 -0.960880 7 1 0 -1.613316 1.245031 -3.192517 8 1 0 -0.340972 2.185155 -1.311917 9 1 0 -1.913856 1.693984 0.213350 10 1 0 -2.707627 -0.961573 -1.090361 11 1 0 -3.439256 0.674726 -1.421817 12 1 0 -0.782878 -0.360444 -2.957040 13 1 0 1.488880 0.865899 -0.290372 14 1 0 0.954672 -0.587474 -1.222858 15 1 0 -0.955104 -1.183846 0.629326 16 1 0 -0.503228 0.243927 1.641501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380666 0.000000 3 C 2.410559 1.375193 0.000000 4 C 3.401201 2.824376 2.412601 0.000000 5 C 2.815346 2.522622 2.824423 1.375193 0.000000 6 C 2.386460 2.815417 3.401262 2.410563 1.380667 7 H 1.073130 2.140637 3.381180 4.209630 3.340319 8 H 2.112103 1.075757 2.110537 3.141869 2.611802 9 H 3.133545 2.611780 3.141924 2.110530 1.075757 10 H 2.776862 3.384010 3.707221 2.667186 2.125907 11 H 2.715186 3.340398 4.209697 3.381197 2.140659 12 H 1.073860 2.125924 2.667203 3.707174 3.383920 13 H 3.380729 2.139672 1.074151 2.831040 3.428163 14 H 2.660878 2.120989 1.075109 2.780986 3.372924 15 H 3.686022 3.372865 2.780911 1.075108 2.121008 16 H 4.267987 3.428104 2.831070 1.074150 2.139647 6 7 8 9 10 6 C 0.000000 7 H 2.715210 0.000000 8 H 3.133656 2.457509 0.000000 9 H 2.112106 3.448451 2.245362 0.000000 10 H 1.073860 3.238160 3.943608 3.062960 0.000000 11 H 1.073131 2.606661 3.448599 2.457540 1.822806 12 H 2.776779 1.822807 3.062970 3.943495 2.747818 13 H 4.268056 4.264951 2.476358 3.538089 4.646537 14 H 3.686059 3.719166 3.061715 3.936521 3.683739 15 H 2.660908 4.575934 3.936464 3.061723 2.465373 16 H 3.380713 5.059865 3.537989 2.476318 3.711560 11 12 13 14 15 11 H 0.000000 12 H 3.238028 0.000000 13 H 5.059964 3.711592 0.000000 14 H 4.575952 2.465362 1.807541 0.000000 15 H 3.719206 3.683704 3.319693 2.726443 0.000000 16 H 4.264946 4.646509 2.843849 3.319827 1.807547 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193091 1.205277 -0.203505 2 6 0 1.261316 -0.001556 0.463680 3 6 0 1.206434 -1.205241 -0.199108 4 6 0 -1.206166 -1.205472 -0.199056 5 6 0 -1.261306 -0.001772 0.463681 6 6 0 -1.193368 1.205053 -0.203551 7 1 0 1.303109 2.134027 0.322735 8 1 0 1.122697 0.001379 1.530465 9 1 0 -1.122665 0.001229 1.530463 10 1 0 -1.374078 1.235131 -1.261669 11 1 0 -1.303552 2.133816 0.322633 12 1 0 1.373740 1.235461 -1.261632 13 1 0 1.422141 -2.129223 0.304407 14 1 0 1.363378 -1.229879 -1.262414 15 1 0 -1.363065 -1.230218 -1.262366 16 1 0 -1.421709 -2.129454 0.304529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4799861 3.5216896 2.3072682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0632707594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.577174272 A.U. after 13 cycles Convg = 0.3589D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004968610 0.005509955 0.015337722 2 6 0.017287671 -0.008613568 -0.024349900 3 6 -0.005161105 0.003563495 0.003123859 4 6 0.001785552 0.005730848 -0.003609849 5 6 -0.020214552 -0.020323933 0.012014355 6 6 0.012820540 0.011066373 -0.001907921 7 1 -0.000551665 -0.000314875 0.001712782 8 1 0.005876537 0.001134031 -0.005435682 9 1 -0.005412027 -0.002390841 0.005511244 10 1 0.001344071 0.000342096 -0.002047925 11 1 0.001716807 0.000394338 -0.000483256 12 1 -0.002025035 -0.000708952 0.001222348 13 1 -0.006012594 0.000640539 0.005356133 14 1 -0.002525833 -0.000610642 0.001168384 15 1 0.001247274 0.000569474 -0.002493221 16 1 0.004792969 0.004011661 -0.005119074 ------------------------------------------------------------------- Cartesian Forces: Max 0.024349900 RMS 0.007782591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012862504 RMS 0.004968810 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 --- -0.22026 0.00625 0.01546 0.01747 0.02011 Eigenvalues --- 0.02401 0.03706 0.04721 0.05577 0.05842 Eigenvalues --- 0.05902 0.06159 0.06728 0.07185 0.07424 Eigenvalues --- 0.07686 0.07826 0.07856 0.07934 0.08552 Eigenvalues --- 0.08923 0.09471 0.13339 0.15460 0.15481 Eigenvalues --- 0.16091 0.17845 0.32194 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36059 0.36059 Eigenvalues --- 0.36061 0.36367 0.38839 0.39344 0.40702 Eigenvalues --- 0.41440 0.492211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.56913 -0.56102 0.18569 0.18568 -0.17776 R5 D35 D17 D36 D20 1 -0.17774 -0.14428 0.14420 -0.13840 0.13837 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06527 0.18568 -0.00116 -0.22026 2 R2 -0.57367 -0.56102 0.00000 0.00625 3 R3 0.00405 -0.00110 -0.02444 0.01546 4 R4 0.00335 -0.00097 0.00000 0.01747 5 R5 -0.06658 -0.17774 0.00000 0.02011 6 R6 -0.00002 0.01978 -0.01462 0.02401 7 R7 0.57404 0.56913 0.00000 0.03706 8 R8 -0.00427 -0.00246 0.00000 0.04721 9 R9 -0.00354 0.00095 -0.00534 0.05577 10 R10 -0.06656 -0.17776 -0.00001 0.05842 11 R11 -0.00354 0.00095 0.01212 0.05902 12 R12 -0.00426 -0.00246 0.00000 0.06159 13 R13 0.06528 0.18569 0.00067 0.06728 14 R14 -0.00002 0.01980 0.00170 0.07185 15 R15 0.00334 -0.00097 0.00000 0.07424 16 R16 0.00405 -0.00111 0.00000 0.07686 17 A1 0.11117 0.10745 -0.00239 0.07826 18 A2 -0.02440 -0.02017 0.00000 0.07856 19 A3 -0.01835 -0.02363 -0.00112 0.07934 20 A4 0.03975 -0.00179 -0.00236 0.08552 21 A5 0.00833 0.02482 -0.00078 0.08923 22 A6 -0.01570 -0.00427 0.00000 0.09471 23 A7 -0.00059 -0.04336 0.00000 0.13339 24 A8 -0.01274 0.02289 0.00002 0.15460 25 A9 0.01283 0.01842 0.00347 0.15481 26 A10 -0.10716 -0.10351 -0.01177 0.16091 27 A11 0.03376 0.02802 0.00000 0.17845 28 A12 0.01859 0.02569 0.01405 0.32194 29 A13 -0.04114 -0.02183 -0.00051 0.36028 30 A14 -0.01286 -0.00300 -0.00001 0.36030 31 A15 0.01874 0.00360 -0.00004 0.36030 32 A16 -0.10709 -0.10344 -0.00015 0.36031 33 A17 -0.01296 -0.00309 -0.00058 0.36056 34 A18 -0.04114 -0.02182 -0.00016 0.36059 35 A19 0.01858 0.02569 -0.00006 0.36059 36 A20 0.03379 0.02803 -0.00144 0.36061 37 A21 0.01873 0.00360 0.00000 0.36367 38 A22 -0.00059 -0.04339 -0.00690 0.38839 39 A23 0.01282 0.01842 0.00000 0.39344 40 A24 -0.01275 0.02291 -0.00308 0.40702 41 A25 0.11125 0.10754 0.00000 0.41440 42 A26 0.00823 0.02472 -0.02757 0.49221 43 A27 0.03975 -0.00179 0.000001000.00000 44 A28 -0.01837 -0.02362 0.000001000.00000 45 A29 -0.02436 -0.02018 0.000001000.00000 46 A30 -0.01572 -0.00426 0.000001000.00000 47 D1 0.05674 0.05895 0.000001000.00000 48 D2 0.05730 0.06534 0.000001000.00000 49 D3 0.16828 0.12002 0.000001000.00000 50 D4 0.16884 0.12641 0.000001000.00000 51 D5 -0.01540 -0.02923 0.000001000.00000 52 D6 -0.01484 -0.02283 0.000001000.00000 53 D7 -0.00001 0.00002 0.000001000.00000 54 D8 -0.00775 -0.00410 0.000001000.00000 55 D9 -0.00303 -0.00437 0.000001000.00000 56 D10 0.00305 0.00439 0.000001000.00000 57 D11 -0.00469 0.00027 0.000001000.00000 58 D12 0.00003 0.00001 0.000001000.00000 59 D13 0.00774 0.00411 0.000001000.00000 60 D14 0.00000 -0.00001 0.000001000.00000 61 D15 0.00472 -0.00027 0.000001000.00000 62 D16 0.06384 0.05782 0.000001000.00000 63 D17 0.17432 0.14420 0.000001000.00000 64 D18 -0.01059 -0.00201 0.000001000.00000 65 D19 0.05974 0.05199 0.000001000.00000 66 D20 0.17022 0.13837 0.000001000.00000 67 D21 -0.01469 -0.00784 0.000001000.00000 68 D22 0.00001 -0.00001 0.000001000.00000 69 D23 -0.00353 0.00571 0.000001000.00000 70 D24 0.00112 0.00264 0.000001000.00000 71 D25 -0.00114 -0.00268 0.000001000.00000 72 D26 -0.00468 0.00305 0.000001000.00000 73 D27 -0.00004 -0.00002 0.000001000.00000 74 D28 0.00354 -0.00572 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00464 -0.00307 0.000001000.00000 77 D31 -0.06401 -0.05795 0.000001000.00000 78 D32 -0.05986 -0.05208 0.000001000.00000 79 D33 0.01051 0.00195 0.000001000.00000 80 D34 0.01466 0.00782 0.000001000.00000 81 D35 -0.17442 -0.14428 0.000001000.00000 82 D36 -0.17027 -0.13840 0.000001000.00000 83 D37 -0.05658 -0.05883 0.000001000.00000 84 D38 0.01548 0.02927 0.000001000.00000 85 D39 -0.16818 -0.11996 0.000001000.00000 86 D40 -0.05719 -0.06527 0.000001000.00000 87 D41 0.01487 0.02283 0.000001000.00000 88 D42 -0.16879 -0.12640 0.000001000.00000 RFO step: Lambda0=6.150751056D-06 Lambda=-2.45847122D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.06686856 RMS(Int)= 0.00227500 Iteration 2 RMS(Cart)= 0.00329165 RMS(Int)= 0.00062793 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00062790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60908 -0.00961 0.00000 -0.00589 -0.00588 2.60320 R2 4.50976 0.00205 0.00000 -0.14240 -0.14231 4.36745 R3 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 R4 2.02930 -0.00016 0.00000 0.00001 0.00001 2.02932 R5 2.59874 -0.00552 0.00000 -0.00134 -0.00135 2.59739 R6 2.03289 -0.00166 0.00000 0.00078 0.00078 2.03366 R7 4.55915 0.00070 0.00000 -0.17738 -0.17747 4.38168 R8 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R9 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R10 2.59874 -0.00551 0.00000 -0.00134 -0.00135 2.59739 R11 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R12 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R13 2.60908 -0.00961 0.00000 -0.00589 -0.00588 2.60321 R14 2.03289 -0.00166 0.00000 0.00078 0.00078 2.03367 R15 2.02930 -0.00016 0.00000 0.00002 0.00002 2.02932 R16 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02634 A1 1.62016 0.00669 0.00000 0.05786 0.05785 1.67801 A2 2.11117 -0.00082 0.00000 -0.00001 -0.00073 2.11045 A3 2.08565 0.00016 0.00000 0.00099 0.00212 2.08778 A4 1.67359 0.00283 0.00000 0.00545 0.00517 1.67876 A5 1.73981 -0.00993 0.00000 -0.06888 -0.06895 1.67086 A6 2.02820 0.00070 0.00000 0.00022 -0.00021 2.02799 A7 2.12964 0.00511 0.00000 -0.00736 -0.00790 2.12174 A8 2.06060 -0.00311 0.00000 -0.00104 -0.00156 2.05904 A9 2.06597 -0.00320 0.00000 -0.00431 -0.00480 2.06117 A10 1.61079 0.00688 0.00000 0.06474 0.06468 1.67547 A11 2.11645 -0.00096 0.00000 -0.00136 -0.00087 2.11558 A12 2.08392 -0.00029 0.00000 0.00033 0.00154 2.08546 A13 1.77289 -0.00063 0.00000 -0.03662 -0.03684 1.73605 A14 1.71732 -0.00987 0.00000 -0.06703 -0.06725 1.65006 A15 1.99828 0.00258 0.00000 0.01610 0.01393 2.01221 A16 1.61083 0.00687 0.00000 0.06471 0.06465 1.67548 A17 1.71724 -0.00987 0.00000 -0.06699 -0.06721 1.65003 A18 1.77293 -0.00063 0.00000 -0.03662 -0.03685 1.73608 A19 2.08395 -0.00029 0.00000 0.00032 0.00153 2.08548 A20 2.11641 -0.00096 0.00000 -0.00135 -0.00085 2.11556 A21 1.99829 0.00257 0.00000 0.01609 0.01392 2.01222 A22 2.12965 0.00511 0.00000 -0.00737 -0.00790 2.12175 A23 2.06596 -0.00320 0.00000 -0.00430 -0.00480 2.06117 A24 2.06060 -0.00311 0.00000 -0.00104 -0.00156 2.05904 A25 1.62010 0.00669 0.00000 0.05789 0.05788 1.67798 A26 1.73990 -0.00994 0.00000 -0.06891 -0.06898 1.67092 A27 1.67356 0.00283 0.00000 0.00544 0.00517 1.67873 A28 2.08562 0.00016 0.00000 0.00100 0.00214 2.08776 A29 2.11121 -0.00082 0.00000 -0.00003 -0.00074 2.11046 A30 2.02820 0.00070 0.00000 0.00023 -0.00021 2.02799 D1 1.49259 -0.01286 0.00000 -0.11242 -0.11243 1.38016 D2 -1.39741 -0.00686 0.00000 -0.05363 -0.05360 -1.45101 D3 -3.06979 -0.00554 0.00000 -0.07048 -0.07047 -3.14027 D4 0.32339 0.00046 0.00000 -0.01170 -0.01165 0.31175 D5 -0.30150 -0.00529 0.00000 -0.06672 -0.06683 -0.36834 D6 3.09168 0.00071 0.00000 -0.00794 -0.00801 3.08368 D7 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D8 -2.10425 -0.00011 0.00000 -0.00330 -0.00217 -2.10642 D9 2.12112 0.00052 0.00000 0.00938 0.01008 2.13120 D10 -2.12103 -0.00052 0.00000 -0.00940 -0.01010 -2.13112 D11 2.05787 -0.00063 0.00000 -0.01270 -0.01226 2.04561 D12 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D13 2.10435 0.00011 0.00000 0.00328 0.00215 2.10650 D14 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D15 -2.05775 0.00063 0.00000 0.01267 0.01223 -2.04552 D16 -1.48746 0.01272 0.00000 0.10862 0.10865 -1.37881 D17 2.96262 0.00927 0.00000 0.11099 0.11097 3.07359 D18 0.27476 0.00526 0.00000 0.06874 0.06868 0.34344 D19 1.40180 0.00672 0.00000 0.05011 0.05020 1.45200 D20 -0.43130 0.00327 0.00000 0.05248 0.05252 -0.37879 D21 -3.11917 -0.00075 0.00000 0.01022 0.01023 -3.10893 D22 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D23 2.09738 -0.00026 0.00000 0.00402 0.00269 2.10007 D24 -2.13925 -0.00074 0.00000 -0.00946 -0.00885 -2.14809 D25 2.13936 0.00074 0.00000 0.00945 0.00883 2.14819 D26 -2.04649 0.00048 0.00000 0.01347 0.01152 -2.03497 D27 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D28 -2.09727 0.00026 0.00000 -0.00404 -0.00271 -2.09997 D29 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D30 2.04663 -0.00048 0.00000 -0.01350 -0.01155 2.03508 D31 1.48746 -0.01272 0.00000 -0.10863 -0.10866 1.37880 D32 -1.40180 -0.00672 0.00000 -0.05012 -0.05021 -1.45201 D33 -0.27470 -0.00526 0.00000 -0.06878 -0.06872 -0.34342 D34 3.11923 0.00074 0.00000 -0.01027 -0.01027 3.10895 D35 -2.96257 -0.00928 0.00000 -0.11102 -0.11100 -3.07357 D36 0.43136 -0.00327 0.00000 -0.05251 -0.05255 0.37881 D37 -1.49262 0.01286 0.00000 0.11240 0.11241 -1.38021 D38 0.30154 0.00529 0.00000 0.06669 0.06680 0.36833 D39 3.06983 0.00554 0.00000 0.07045 0.07044 3.14026 D40 1.39737 0.00686 0.00000 0.05362 0.05359 1.45096 D41 -3.09165 -0.00071 0.00000 0.00790 0.00797 -3.08368 D42 -0.32336 -0.00046 0.00000 0.01166 0.01162 -0.31175 Item Value Threshold Converged? Maximum Force 0.012863 0.000450 NO RMS Force 0.004969 0.000300 NO Maximum Displacement 0.161165 0.001800 NO RMS Displacement 0.066908 0.001200 NO Predicted change in Energy=-1.332622D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009256 0.621924 -2.552791 2 6 0 -0.115540 1.183267 -1.667452 3 6 0 0.693181 0.407019 -0.872086 4 6 0 -0.931010 -0.100155 0.703059 5 6 0 -1.940944 0.613220 0.102795 6 6 0 -2.628164 0.116315 -0.982783 7 1 0 -1.634435 1.237470 -3.169292 8 1 0 -0.256280 2.214493 -1.393764 9 1 0 -1.999141 1.670234 0.296382 10 1 0 -2.632318 -0.941168 -1.169612 11 1 0 -3.415201 0.681280 -1.442352 12 1 0 -0.863117 -0.388607 -2.885449 13 1 0 1.430189 0.848641 -0.229712 14 1 0 0.873498 -0.617461 -1.141269 15 1 0 -0.869821 -1.161853 0.549489 16 1 0 -0.441285 0.264310 1.585210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377556 0.000000 3 C 2.401925 1.374481 0.000000 4 C 3.335878 2.816290 2.318686 0.000000 5 C 2.814294 2.605922 2.816296 1.374478 0.000000 6 C 2.311153 2.814328 3.335880 2.401928 1.377558 7 H 1.072296 2.136704 3.374107 4.156820 3.345173 8 H 2.108695 1.076169 2.107271 3.195235 2.764391 9 H 3.193213 2.764369 3.195251 2.107265 1.076169 10 H 2.644006 3.330952 3.600704 2.666206 2.124415 11 H 2.650504 3.345210 4.156829 3.374113 2.136714 12 H 1.073868 2.124424 2.666217 3.600723 3.330911 13 H 3.376239 2.137369 1.072779 2.710264 3.395661 14 H 2.659555 2.120775 1.074491 2.631616 3.314115 15 H 3.581263 3.314115 2.631579 1.074491 2.120784 16 H 4.192080 3.395645 2.710293 1.072779 2.137351 6 7 8 9 10 6 C 0.000000 7 H 2.650530 0.000000 8 H 3.193288 2.450792 0.000000 9 H 2.108695 3.511579 2.488047 0.000000 10 H 1.073868 3.121050 3.956513 3.060959 0.000000 11 H 1.072295 2.542203 3.511678 2.450806 1.821986 12 H 2.643951 1.821984 3.060965 3.956441 2.525765 13 H 4.192093 4.264297 2.462671 3.565402 4.537707 14 H 3.581227 3.720668 3.059431 3.943658 3.520843 15 H 2.659575 4.491182 3.943651 3.059435 2.471924 16 H 3.376230 4.997593 3.565351 2.462644 3.720598 11 12 13 14 15 11 H 0.000000 12 H 3.120949 0.000000 13 H 4.997630 3.720614 0.000000 14 H 4.491138 2.471916 1.813917 0.000000 15 H 3.720690 3.520902 3.152663 2.488813 0.000000 16 H 4.264291 4.537735 2.671666 3.152755 1.813919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.155552 1.200908 -0.199424 2 6 0 1.302967 -0.000677 0.457938 3 6 0 1.159362 -1.201013 -0.196103 4 6 0 -1.159324 -1.201055 -0.196055 5 6 0 -1.302955 -0.000702 0.457942 6 6 0 -1.155601 1.200867 -0.199463 7 1 0 1.271067 2.131386 0.320849 8 1 0 1.244043 0.001228 1.532491 9 1 0 -1.244004 0.001240 1.532494 10 1 0 -1.262921 1.238281 -1.267299 11 1 0 -1.271136 2.131366 0.320769 12 1 0 1.262844 1.238377 -1.267261 13 1 0 1.335863 -2.132394 0.306124 14 1 0 1.244425 -1.233470 -1.266730 15 1 0 -1.244388 -1.233574 -1.266680 16 1 0 -1.335803 -2.132409 0.306228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5036312 3.6133208 2.3498239 Standard basis: 3-21G (6D, 7F) There are 74 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 227.3378981419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.590471380 A.U. after 13 cycles Convg = 0.4288D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007061005 0.003669771 0.011462646 2 6 0.010487978 -0.007057737 -0.015253559 3 6 -0.005912674 0.001373624 0.007109326 4 6 0.006236940 0.005165226 -0.004669764 5 6 -0.012162571 -0.014129014 0.006705754 6 6 0.009654951 0.008891322 -0.004744432 7 1 0.000512369 0.000147158 -0.000258096 8 1 0.004566343 0.000682668 -0.004382818 9 1 -0.004295695 -0.002084749 0.004211343 10 1 0.000036362 0.000259599 -0.000771895 11 1 -0.000281601 -0.000100173 0.000512924 12 1 -0.000811166 -0.000005211 0.000051845 13 1 -0.002468180 0.000780000 0.002145744 14 1 -0.000205150 0.000131016 -0.000010386 15 1 -0.000056439 0.000178102 -0.000156239 16 1 0.001759540 0.002098399 -0.001952395 ------------------------------------------------------------------- Cartesian Forces: Max 0.015253559 RMS 0.005505876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008657266 RMS 0.003135450 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 --- -0.21991 0.00614 0.01539 0.01658 0.02040 Eigenvalues --- 0.02436 0.03865 0.04977 0.05439 0.05852 Eigenvalues --- 0.06219 0.06235 0.06745 0.07026 0.07236 Eigenvalues --- 0.07853 0.07915 0.07928 0.07946 0.08852 Eigenvalues --- 0.09028 0.09198 0.14106 0.15221 0.15232 Eigenvalues --- 0.16054 0.18237 0.32007 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.38801 0.39320 0.40696 Eigenvalues --- 0.41428 0.491121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.57579 -0.56207 0.18520 0.18519 -0.17733 R5 D35 D17 D36 D20 1 -0.17732 -0.14041 0.14034 -0.13648 0.13644 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06521 0.18519 -0.00145 -0.21991 2 R2 -0.57590 -0.56207 0.00000 0.00614 3 R3 0.00407 -0.00110 -0.01807 0.01539 4 R4 0.00338 -0.00099 0.00000 0.01658 5 R5 -0.06623 -0.17732 0.00000 0.02040 6 R6 -0.00001 0.01978 -0.00970 0.02436 7 R7 0.57386 0.57579 0.00000 0.03865 8 R8 -0.00426 -0.00243 0.00000 0.04977 9 R9 -0.00353 0.00096 -0.00178 0.05439 10 R10 -0.06621 -0.17733 0.00000 0.05852 11 R11 -0.00353 0.00096 -0.00741 0.06219 12 R12 -0.00426 -0.00243 0.00000 0.06235 13 R13 0.06522 0.18520 0.00111 0.06745 14 R14 -0.00001 0.01980 -0.00086 0.07026 15 R15 0.00337 -0.00099 0.00000 0.07236 16 R16 0.00407 -0.00110 0.00000 0.07853 17 A1 0.11039 0.10588 0.00033 0.07915 18 A2 -0.02800 -0.02227 0.00000 0.07928 19 A3 -0.01585 -0.02155 0.00004 0.07946 20 A4 0.04102 -0.00072 0.00120 0.08852 21 A5 0.00788 0.02522 0.00000 0.09028 22 A6 -0.01410 -0.00369 -0.00057 0.09198 23 A7 -0.00057 -0.04165 0.00000 0.14106 24 A8 -0.01224 0.02201 0.00001 0.15221 25 A9 0.01222 0.01742 0.00187 0.15232 26 A10 -0.10656 -0.09931 -0.00708 0.16054 27 A11 0.03355 0.02659 0.00000 0.18237 28 A12 0.01565 0.02286 0.01008 0.32007 29 A13 -0.04201 -0.02460 -0.00015 0.36028 30 A14 -0.01236 -0.00244 -0.00001 0.36030 31 A15 0.01554 0.00180 -0.00001 0.36030 32 A16 -0.10648 -0.09923 -0.00014 0.36031 33 A17 -0.01247 -0.00254 0.00006 0.36057 34 A18 -0.04201 -0.02460 -0.00001 0.36059 35 A19 0.01563 0.02286 0.00001 0.36059 36 A20 0.03358 0.02659 -0.00017 0.36063 37 A21 0.01553 0.00180 0.00000 0.36367 38 A22 -0.00057 -0.04169 -0.00613 0.38801 39 A23 0.01222 0.01742 0.00000 0.39320 40 A24 -0.01225 0.02202 -0.00069 0.40696 41 A25 0.11047 0.10597 0.00000 0.41428 42 A26 0.00778 0.02511 -0.01368 0.49112 43 A27 0.04102 -0.00072 0.000001000.00000 44 A28 -0.01586 -0.02153 0.000001000.00000 45 A29 -0.02796 -0.02228 0.000001000.00000 46 A30 -0.01411 -0.00369 0.000001000.00000 47 D1 0.05618 0.05977 0.000001000.00000 48 D2 0.05623 0.06443 0.000001000.00000 49 D3 0.16822 0.12070 0.000001000.00000 50 D4 0.16828 0.12536 0.000001000.00000 51 D5 -0.01559 -0.02838 0.000001000.00000 52 D6 -0.01554 -0.02372 0.000001000.00000 53 D7 -0.00001 0.00001 0.000001000.00000 54 D8 -0.00520 -0.00177 0.000001000.00000 55 D9 0.00093 -0.00225 0.000001000.00000 56 D10 -0.00091 0.00227 0.000001000.00000 57 D11 -0.00610 0.00048 0.000001000.00000 58 D12 0.00003 0.00001 0.000001000.00000 59 D13 0.00519 0.00178 0.000001000.00000 60 D14 0.00000 -0.00001 0.000001000.00000 61 D15 0.00613 -0.00048 0.000001000.00000 62 D16 0.06294 0.05295 0.000001000.00000 63 D17 0.17409 0.14034 0.000001000.00000 64 D18 -0.01111 -0.00389 0.000001000.00000 65 D19 0.05870 0.04906 0.000001000.00000 66 D20 0.16985 0.13644 0.000001000.00000 67 D21 -0.01535 -0.00779 0.000001000.00000 68 D22 0.00002 0.00000 0.000001000.00000 69 D23 -0.00252 0.00760 0.000001000.00000 70 D24 0.00339 0.00463 0.000001000.00000 71 D25 -0.00341 -0.00466 0.000001000.00000 72 D26 -0.00595 0.00294 0.000001000.00000 73 D27 -0.00004 -0.00002 0.000001000.00000 74 D28 0.00253 -0.00760 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00591 -0.00297 0.000001000.00000 77 D31 -0.06310 -0.05308 0.000001000.00000 78 D32 -0.05882 -0.04914 0.000001000.00000 79 D33 0.01103 0.00383 0.000001000.00000 80 D34 0.01532 0.00777 0.000001000.00000 81 D35 -0.17419 -0.14041 0.000001000.00000 82 D36 -0.16991 -0.13648 0.000001000.00000 83 D37 -0.05602 -0.05966 0.000001000.00000 84 D38 0.01567 0.02842 0.000001000.00000 85 D39 -0.16812 -0.12065 0.000001000.00000 86 D40 -0.05612 -0.06436 0.000001000.00000 87 D41 0.01557 0.02372 0.000001000.00000 88 D42 -0.16822 -0.12535 0.000001000.00000 RFO step: Lambda0=9.596593453D-06 Lambda=-1.50024182D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.06255504 RMS(Int)= 0.00213567 Iteration 2 RMS(Cart)= 0.00316429 RMS(Int)= 0.00049858 Iteration 3 RMS(Cart)= 0.00000819 RMS(Int)= 0.00049856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60320 -0.00401 0.00000 0.00111 0.00113 2.60433 R2 4.36745 0.00002 0.00000 -0.16240 -0.16232 4.20513 R3 2.02635 -0.00007 0.00000 0.00029 0.00029 2.02663 R4 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R5 2.59739 -0.00113 0.00000 0.00510 0.00509 2.60248 R6 2.03366 -0.00106 0.00000 0.00142 0.00142 2.03509 R7 4.38168 -0.00129 0.00000 -0.18465 -0.18473 4.19695 R8 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R9 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R10 2.59739 -0.00112 0.00000 0.00511 0.00509 2.60248 R11 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R12 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R13 2.60321 -0.00401 0.00000 0.00111 0.00112 2.60433 R14 2.03367 -0.00106 0.00000 0.00142 0.00142 2.03509 R15 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R16 2.02634 -0.00007 0.00000 0.00029 0.00029 2.02663 A1 1.67801 0.00416 0.00000 0.05744 0.05673 1.73474 A2 2.11045 -0.00075 0.00000 -0.00247 -0.00401 2.10643 A3 2.08778 0.00016 0.00000 -0.00172 -0.00079 2.08699 A4 1.67876 0.00303 0.00000 0.02608 0.02604 1.70480 A5 1.67086 -0.00617 0.00000 -0.05910 -0.05882 1.61204 A6 2.02799 0.00015 0.00000 -0.00551 -0.00530 2.02269 A7 2.12174 0.00362 0.00000 -0.00403 -0.00453 2.11722 A8 2.05904 -0.00233 0.00000 -0.00351 -0.00370 2.05534 A9 2.06117 -0.00213 0.00000 -0.00382 -0.00400 2.05717 A10 1.67547 0.00430 0.00000 0.06171 0.06098 1.73645 A11 2.11558 -0.00086 0.00000 -0.00480 -0.00493 2.11065 A12 2.08546 -0.00005 0.00000 -0.00121 -0.00027 2.08519 A13 1.73605 0.00092 0.00000 -0.01094 -0.01074 1.72531 A14 1.65006 -0.00580 0.00000 -0.05116 -0.05100 1.59906 A15 2.01221 0.00102 0.00000 0.00474 0.00405 2.01626 A16 1.67548 0.00430 0.00000 0.06170 0.06096 1.73644 A17 1.65003 -0.00580 0.00000 -0.05113 -0.05097 1.59906 A18 1.73608 0.00092 0.00000 -0.01095 -0.01075 1.72533 A19 2.08548 -0.00005 0.00000 -0.00122 -0.00028 2.08520 A20 2.11556 -0.00086 0.00000 -0.00479 -0.00492 2.11064 A21 2.01222 0.00102 0.00000 0.00474 0.00404 2.01626 A22 2.12175 0.00362 0.00000 -0.00403 -0.00453 2.11722 A23 2.06117 -0.00213 0.00000 -0.00382 -0.00400 2.05716 A24 2.05904 -0.00233 0.00000 -0.00351 -0.00370 2.05534 A25 1.67798 0.00416 0.00000 0.05745 0.05675 1.73473 A26 1.67092 -0.00617 0.00000 -0.05913 -0.05886 1.61206 A27 1.67873 0.00303 0.00000 0.02609 0.02605 1.70477 A28 2.08776 0.00016 0.00000 -0.00171 -0.00078 2.08698 A29 2.11046 -0.00075 0.00000 -0.00248 -0.00402 2.10644 A30 2.02799 0.00015 0.00000 -0.00551 -0.00529 2.02270 D1 1.38016 -0.00866 0.00000 -0.10999 -0.11013 1.27003 D2 -1.45101 -0.00517 0.00000 -0.06774 -0.06774 -1.51875 D3 -3.14027 -0.00261 0.00000 -0.04334 -0.04357 3.09935 D4 0.31175 0.00088 0.00000 -0.00108 -0.00118 0.31057 D5 -0.36834 -0.00396 0.00000 -0.07479 -0.07484 -0.44317 D6 3.08368 -0.00047 0.00000 -0.03254 -0.03245 3.05123 D7 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D8 -2.10642 0.00023 0.00000 0.00228 0.00334 -2.10308 D9 2.13120 0.00063 0.00000 0.01377 0.01518 2.14639 D10 -2.13112 -0.00063 0.00000 -0.01378 -0.01520 -2.14632 D11 2.04561 -0.00040 0.00000 -0.01149 -0.01186 2.03375 D12 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D13 2.10650 -0.00023 0.00000 -0.00230 -0.00336 2.10315 D14 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D15 -2.04552 0.00040 0.00000 0.01147 0.01183 -2.03368 D16 -1.37881 0.00857 0.00000 0.10763 0.10783 -1.27099 D17 3.07359 0.00488 0.00000 0.08164 0.08184 -3.12775 D18 0.34344 0.00433 0.00000 0.08409 0.08411 0.42756 D19 1.45200 0.00505 0.00000 0.06538 0.06545 1.51744 D20 -0.37879 0.00136 0.00000 0.03938 0.03946 -0.33932 D21 -3.10893 0.00081 0.00000 0.04184 0.04173 -3.06720 D22 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D23 2.10007 -0.00037 0.00000 -0.00038 -0.00128 2.09879 D24 -2.14809 -0.00047 0.00000 -0.00897 -0.00919 -2.15728 D25 2.14819 0.00047 0.00000 0.00894 0.00916 2.15735 D26 -2.03497 0.00011 0.00000 0.00857 0.00789 -2.02708 D27 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00004 D28 -2.09997 0.00037 0.00000 0.00036 0.00126 -2.09871 D29 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D30 2.03508 -0.00011 0.00000 -0.00860 -0.00792 2.02716 D31 1.37880 -0.00857 0.00000 -0.10764 -0.10783 1.27097 D32 -1.45201 -0.00505 0.00000 -0.06538 -0.06545 -1.51746 D33 -0.34342 -0.00433 0.00000 -0.08412 -0.08414 -0.42757 D34 3.10895 -0.00081 0.00000 -0.04187 -0.04176 3.06719 D35 -3.07357 -0.00488 0.00000 -0.08166 -0.08187 3.12775 D36 0.37881 -0.00136 0.00000 -0.03940 -0.03948 0.33932 D37 -1.38021 0.00866 0.00000 0.11000 0.11013 -1.27008 D38 0.36833 0.00396 0.00000 0.07477 0.07482 0.44315 D39 3.14026 0.00261 0.00000 0.04333 0.04355 -3.09937 D40 1.45096 0.00517 0.00000 0.06774 0.06774 1.51870 D41 -3.08368 0.00047 0.00000 0.03251 0.03243 -3.05125 D42 -0.31175 -0.00088 0.00000 0.00107 0.00116 -0.31059 Item Value Threshold Converged? Maximum Force 0.008657 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.170270 0.001800 NO RMS Displacement 0.062402 0.001200 NO Predicted change in Energy=-8.344248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040195 0.619226 -2.522346 2 6 0 -0.090300 1.177197 -1.694295 3 6 0 0.658223 0.400213 -0.838366 4 6 0 -0.897484 -0.085588 0.670374 5 6 0 -1.964154 0.592018 0.122953 6 6 0 -2.598931 0.132417 -1.010682 7 1 0 -1.644294 1.237596 -3.157032 8 1 0 -0.166178 2.230244 -1.481940 9 1 0 -2.086193 1.630659 0.380037 10 1 0 -2.566381 -0.914122 -1.248931 11 1 0 -3.403749 0.688080 -1.450738 12 1 0 -0.945632 -0.407933 -2.820788 13 1 0 1.387099 0.842278 -0.187446 14 1 0 0.808309 -0.639287 -1.063004 15 1 0 -0.789891 -1.138369 0.487007 16 1 0 -0.399894 0.284298 1.545570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378152 0.000000 3 C 2.401745 1.377173 0.000000 4 C 3.272704 2.799613 2.220928 0.000000 5 C 2.802151 2.675099 2.799604 1.377173 0.000000 6 C 2.225257 2.802164 3.272684 2.401749 1.378152 7 H 1.072447 2.134982 3.373279 4.117958 3.358182 8 H 2.107542 1.076921 2.107805 3.245049 2.914135 9 H 3.246681 2.914116 3.245046 2.107802 1.076922 10 H 2.510376 3.271535 3.506296 2.674961 2.124429 11 H 2.596049 3.358199 4.117946 3.373283 2.134985 12 H 1.073809 2.124434 2.674967 3.506342 3.271529 13 H 3.375392 2.136696 1.072557 2.610768 3.374888 14 H 2.670300 2.122650 1.074033 2.494175 3.257170 15 H 3.493995 3.257200 2.494169 1.074033 2.122656 16 H 4.131599 3.374884 2.610786 1.072557 2.136689 6 7 8 9 10 6 C 0.000000 7 H 2.596069 0.000000 8 H 3.246729 2.444609 0.000000 9 H 2.107541 3.586172 2.740970 0.000000 10 H 1.073809 3.020097 3.962614 3.059416 0.000000 11 H 1.072447 2.511790 3.586239 2.444615 1.819056 12 H 2.510350 1.819053 3.059419 3.962577 2.313826 13 H 4.131592 4.261932 2.452516 3.606569 4.454401 14 H 3.493930 3.731341 3.059304 3.951350 3.390963 15 H 2.670317 4.433310 3.951370 3.059307 2.493929 16 H 3.375389 4.956993 3.606542 2.452501 3.733512 11 12 13 14 15 11 H 0.000000 12 H 3.020037 0.000000 13 H 4.957006 3.733517 0.000000 14 H 4.433246 2.493920 1.815664 0.000000 15 H 3.731357 3.391062 3.019459 2.281635 0.000000 16 H 4.261929 4.454447 2.551084 3.019507 1.815664 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112666 1.200803 -0.192575 2 6 0 1.337554 -0.000350 0.444575 3 6 0 1.110422 -1.200940 -0.190720 4 6 0 -1.110506 -1.200882 -0.190684 5 6 0 -1.337545 -0.000258 0.444580 6 6 0 -1.112591 1.200865 -0.192603 7 1 0 1.255963 2.129662 0.323982 8 1 0 1.370503 0.001243 1.520991 9 1 0 -1.370468 0.001364 1.520997 10 1 0 -1.156875 1.248674 -1.264433 11 1 0 -1.255828 2.129748 0.323925 12 1 0 1.156951 1.248649 -1.264403 13 1 0 1.275474 -2.132216 0.315108 14 1 0 1.140761 -1.245219 -1.263411 15 1 0 -1.140874 -1.245203 -1.263373 16 1 0 -1.275610 -2.132126 0.315186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5200186 3.7208640 2.3883385 Standard basis: 3-21G (6D, 7F) There are 74 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 228.5924282397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.598469455 A.U. after 13 cycles Convg = 0.3901D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005284287 0.002718198 0.007843585 2 6 0.006127398 -0.005261177 -0.008933596 3 6 -0.005855911 0.001179395 0.006424033 4 6 0.005643078 0.004770172 -0.004728170 5 6 -0.006776969 -0.009290630 0.003578786 6 6 0.006533719 0.006410262 -0.003616195 7 1 0.001003907 0.000195397 -0.001011827 8 1 0.003329502 -0.000246269 -0.003204615 9 1 -0.002912655 -0.002195555 0.002848894 10 1 -0.001366511 -0.000087484 0.000807260 11 1 -0.001004290 -0.000431764 0.000936168 12 1 0.000770428 0.000579753 -0.001264108 13 1 -0.000019555 0.000660632 -0.000151872 14 1 0.001746915 0.000741169 -0.001463814 15 1 -0.001588497 -0.000300083 0.001769837 16 1 -0.000346270 0.000557984 0.000165635 ------------------------------------------------------------------- Cartesian Forces: Max 0.009290630 RMS 0.003824596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004863299 RMS 0.001832097 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 --- -0.21963 0.00608 0.01558 0.01668 0.02061 Eigenvalues --- 0.02453 0.03993 0.05167 0.05246 0.05970 Eigenvalues --- 0.06282 0.06565 0.06685 0.06812 0.06894 Eigenvalues --- 0.07992 0.08064 0.08116 0.08117 0.08706 Eigenvalues --- 0.09230 0.09494 0.14922 0.15032 0.15038 Eigenvalues --- 0.16116 0.18678 0.31816 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.38766 0.39287 0.40658 Eigenvalues --- 0.41443 0.490831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58120 -0.56453 0.18449 0.18448 -0.17671 R5 D35 D17 D36 D20 1 -0.17670 -0.13721 0.13714 -0.13440 0.13436 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06507 0.18448 -0.00091 -0.21963 2 R2 -0.57778 -0.56453 0.00000 0.00608 3 R3 0.00411 -0.00110 0.00000 0.01558 4 R4 0.00341 -0.00100 -0.01029 0.01668 5 R5 -0.06563 -0.17670 0.00000 0.02061 6 R6 0.00000 0.01977 -0.00539 0.02453 7 R7 0.57517 0.58120 0.00000 0.03993 8 R8 -0.00423 -0.00242 0.00000 0.05167 9 R9 -0.00350 0.00096 0.00055 0.05246 10 R10 -0.06561 -0.17671 0.00000 0.05970 11 R11 -0.00350 0.00096 0.00000 0.06282 12 R12 -0.00422 -0.00242 0.00007 0.06565 13 R13 0.06509 0.18449 -0.00116 0.06685 14 R14 0.00000 0.01978 -0.00079 0.06812 15 R15 0.00341 -0.00100 0.00000 0.06894 16 R16 0.00412 -0.00110 0.00000 0.07992 17 A1 0.10935 0.10486 0.00010 0.08064 18 A2 -0.03411 -0.02629 -0.00012 0.08116 19 A3 -0.01505 -0.02090 0.00000 0.08117 20 A4 0.04276 0.00064 0.00000 0.08706 21 A5 0.00806 0.02504 0.00063 0.09230 22 A6 -0.01396 -0.00428 0.00028 0.09494 23 A7 -0.00038 -0.03968 0.00000 0.14922 24 A8 -0.01142 0.02136 0.00087 0.15032 25 A9 0.01136 0.01598 0.00000 0.15038 26 A10 -0.10677 -0.09512 -0.00476 0.16116 27 A11 0.03622 0.02742 0.00000 0.18678 28 A12 0.01478 0.02204 0.00643 0.31816 29 A13 -0.04305 -0.02794 -0.00013 0.36028 30 A14 -0.01103 -0.00226 -0.00001 0.36030 31 A15 0.01423 0.00162 -0.00001 0.36030 32 A16 -0.10669 -0.09505 -0.00012 0.36031 33 A17 -0.01113 -0.00236 0.00016 0.36057 34 A18 -0.04306 -0.02794 0.00001 0.36059 35 A19 0.01476 0.02205 0.00002 0.36059 36 A20 0.03625 0.02742 0.00025 0.36064 37 A21 0.01422 0.00162 0.00000 0.36367 38 A22 -0.00038 -0.03971 -0.00458 0.38766 39 A23 0.01135 0.01598 0.00000 0.39287 40 A24 -0.01142 0.02138 0.00032 0.40658 41 A25 0.10943 0.10495 0.00000 0.41443 42 A26 0.00795 0.02494 -0.00842 0.49083 43 A27 0.04275 0.00063 0.000001000.00000 44 A28 -0.01507 -0.02088 0.000001000.00000 45 A29 -0.03407 -0.02630 0.000001000.00000 46 A30 -0.01397 -0.00428 0.000001000.00000 47 D1 0.05570 0.05872 0.000001000.00000 48 D2 0.05489 0.06252 0.000001000.00000 49 D3 0.16809 0.11983 0.000001000.00000 50 D4 0.16728 0.12363 0.000001000.00000 51 D5 -0.01532 -0.02816 0.000001000.00000 52 D6 -0.01614 -0.02435 0.000001000.00000 53 D7 -0.00002 0.00000 0.000001000.00000 54 D8 -0.00222 0.00074 0.000001000.00000 55 D9 0.00576 0.00073 0.000001000.00000 56 D10 -0.00574 -0.00072 0.000001000.00000 57 D11 -0.00794 0.00001 0.000001000.00000 58 D12 0.00003 0.00001 0.000001000.00000 59 D13 0.00220 -0.00074 0.000001000.00000 60 D14 0.00000 -0.00001 0.000001000.00000 61 D15 0.00798 -0.00001 0.000001000.00000 62 D16 0.06037 0.04864 0.000001000.00000 63 D17 0.17202 0.13714 0.000001000.00000 64 D18 -0.01214 -0.00494 0.000001000.00000 65 D19 0.05676 0.04587 0.000001000.00000 66 D20 0.16841 0.13436 0.000001000.00000 67 D21 -0.01576 -0.00771 0.000001000.00000 68 D22 0.00002 0.00000 0.000001000.00000 69 D23 -0.00112 0.00967 0.000001000.00000 70 D24 0.00662 0.00786 0.000001000.00000 71 D25 -0.00663 -0.00788 0.000001000.00000 72 D26 -0.00778 0.00178 0.000001000.00000 73 D27 -0.00004 -0.00002 0.000001000.00000 74 D28 0.00114 -0.00967 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00774 -0.00181 0.000001000.00000 77 D31 -0.06053 -0.04877 0.000001000.00000 78 D32 -0.05687 -0.04595 0.000001000.00000 79 D33 0.01206 0.00488 0.000001000.00000 80 D34 0.01573 0.00770 0.000001000.00000 81 D35 -0.17212 -0.13721 0.000001000.00000 82 D36 -0.16846 -0.13440 0.000001000.00000 83 D37 -0.05555 -0.05861 0.000001000.00000 84 D38 0.01540 0.02820 0.000001000.00000 85 D39 -0.16799 -0.11977 0.000001000.00000 86 D40 -0.05478 -0.06245 0.000001000.00000 87 D41 0.01617 0.02435 0.000001000.00000 88 D42 -0.16723 -0.12361 0.000001000.00000 RFO step: Lambda0=3.737217201D-06 Lambda=-6.10007753D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05299902 RMS(Int)= 0.00223527 Iteration 2 RMS(Cart)= 0.00314057 RMS(Int)= 0.00064272 Iteration 3 RMS(Cart)= 0.00000740 RMS(Int)= 0.00064270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60433 -0.00209 0.00000 0.00126 0.00129 2.60562 R2 4.20513 0.00155 0.00000 -0.15618 -0.15607 4.04906 R3 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 R4 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R5 2.60248 -0.00054 0.00000 0.00712 0.00710 2.60958 R6 2.03509 -0.00111 0.00000 0.00123 0.00123 2.03631 R7 4.19695 0.00104 0.00000 -0.17225 -0.17236 4.02459 R8 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R9 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R10 2.60248 -0.00054 0.00000 0.00712 0.00709 2.60957 R11 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R12 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R13 2.60433 -0.00209 0.00000 0.00126 0.00129 2.60562 R14 2.03509 -0.00111 0.00000 0.00123 0.00123 2.03631 R15 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R16 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 A1 1.73474 0.00215 0.00000 0.05729 0.05650 1.79124 A2 2.10643 -0.00066 0.00000 -0.00719 -0.00984 2.09659 A3 2.08699 -0.00019 0.00000 -0.00840 -0.00844 2.07855 A4 1.70480 0.00241 0.00000 0.04170 0.04166 1.74646 A5 1.61204 -0.00237 0.00000 -0.02977 -0.02923 1.58281 A6 2.02269 -0.00004 0.00000 -0.01242 -0.01260 2.01009 A7 2.11722 0.00208 0.00000 -0.01011 -0.01061 2.10660 A8 2.05534 -0.00128 0.00000 0.00026 0.00019 2.05554 A9 2.05717 -0.00127 0.00000 -0.00059 -0.00064 2.05653 A10 1.73645 0.00215 0.00000 0.06011 0.05926 1.79571 A11 2.11065 -0.00080 0.00000 -0.01110 -0.01246 2.09819 A12 2.08519 -0.00031 0.00000 -0.00867 -0.00908 2.07611 A13 1.72531 0.00175 0.00000 0.01398 0.01439 1.73970 A14 1.59906 -0.00187 0.00000 -0.01303 -0.01256 1.58650 A15 2.01626 0.00026 0.00000 -0.00564 -0.00608 2.01018 A16 1.73644 0.00215 0.00000 0.06011 0.05926 1.79570 A17 1.59906 -0.00187 0.00000 -0.01301 -0.01254 1.58652 A18 1.72533 0.00175 0.00000 0.01396 0.01437 1.73970 A19 2.08520 -0.00031 0.00000 -0.00868 -0.00909 2.07611 A20 2.11064 -0.00080 0.00000 -0.01109 -0.01245 2.09818 A21 2.01626 0.00026 0.00000 -0.00564 -0.00609 2.01018 A22 2.11722 0.00208 0.00000 -0.01011 -0.01062 2.10660 A23 2.05716 -0.00127 0.00000 -0.00060 -0.00064 2.05652 A24 2.05534 -0.00128 0.00000 0.00026 0.00020 2.05554 A25 1.73473 0.00215 0.00000 0.05731 0.05651 1.79124 A26 1.61206 -0.00237 0.00000 -0.02980 -0.02925 1.58281 A27 1.70477 0.00241 0.00000 0.04171 0.04167 1.74645 A28 2.08698 -0.00019 0.00000 -0.00839 -0.00844 2.07855 A29 2.10644 -0.00066 0.00000 -0.00719 -0.00985 2.09659 A30 2.02270 -0.00004 0.00000 -0.01242 -0.01260 2.01010 D1 1.27003 -0.00486 0.00000 -0.10940 -0.10951 1.16053 D2 -1.51875 -0.00309 0.00000 -0.07611 -0.07607 -1.59482 D3 3.09935 -0.00075 0.00000 -0.02369 -0.02420 3.07515 D4 0.31057 0.00102 0.00000 0.00959 0.00923 0.31980 D5 -0.44317 -0.00330 0.00000 -0.10650 -0.10631 -0.54948 D6 3.05123 -0.00153 0.00000 -0.07322 -0.07287 2.97835 D7 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00002 D8 -2.10308 0.00039 0.00000 0.00669 0.00755 -2.09553 D9 2.14639 0.00057 0.00000 0.01968 0.02142 2.16780 D10 -2.14632 -0.00057 0.00000 -0.01971 -0.02145 -2.16777 D11 2.03375 -0.00017 0.00000 -0.01300 -0.01388 2.01987 D12 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D13 2.10315 -0.00039 0.00000 -0.00673 -0.00758 2.09556 D14 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D15 -2.03368 0.00017 0.00000 0.01297 0.01385 -2.01984 D16 -1.27099 0.00486 0.00000 0.10792 0.10811 -1.16288 D17 -3.12775 0.00157 0.00000 0.05429 0.05480 -3.07295 D18 0.42756 0.00386 0.00000 0.12608 0.12585 0.55341 D19 1.51744 0.00309 0.00000 0.07477 0.07481 1.59226 D20 -0.33932 -0.00020 0.00000 0.02114 0.02151 -0.31781 D21 -3.06720 0.00209 0.00000 0.09293 0.09256 -2.97464 D22 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D23 2.09879 -0.00043 0.00000 -0.00379 -0.00409 2.09470 D24 -2.15728 -0.00033 0.00000 -0.01047 -0.01121 -2.16848 D25 2.15735 0.00033 0.00000 0.01043 0.01117 2.16852 D26 -2.02708 -0.00010 0.00000 0.00665 0.00710 -2.01998 D27 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D28 -2.09871 0.00043 0.00000 0.00376 0.00405 -2.09466 D29 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D30 2.02716 0.00010 0.00000 -0.00669 -0.00714 2.02003 D31 1.27097 -0.00486 0.00000 -0.10792 -0.10810 1.16287 D32 -1.51746 -0.00309 0.00000 -0.07476 -0.07481 -1.59227 D33 -0.42757 -0.00386 0.00000 -0.12610 -0.12587 -0.55343 D34 3.06719 -0.00209 0.00000 -0.09294 -0.09258 2.97462 D35 3.12775 -0.00157 0.00000 -0.05431 -0.05481 3.07294 D36 0.33932 0.00020 0.00000 -0.02115 -0.02152 0.31780 D37 -1.27008 0.00486 0.00000 0.10942 0.10953 -1.16055 D38 0.44315 0.00330 0.00000 0.10650 0.10631 0.54946 D39 -3.09937 0.00075 0.00000 0.02369 0.02420 -3.07517 D40 1.51870 0.00309 0.00000 0.07613 0.07609 1.59479 D41 -3.05125 0.00153 0.00000 0.07321 0.07287 -2.97838 D42 -0.31059 -0.00102 0.00000 -0.00959 -0.00923 -0.31982 Item Value Threshold Converged? Maximum Force 0.004863 0.000450 NO RMS Force 0.001832 0.000300 NO Maximum Displacement 0.184338 0.001800 NO RMS Displacement 0.052769 0.001200 NO Predicted change in Energy=-3.762375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069033 0.619513 -2.491204 2 6 0 -0.064257 1.167754 -1.722414 3 6 0 0.624364 0.395894 -0.807539 4 6 0 -0.867456 -0.069969 0.639236 5 6 0 -1.987533 0.567142 0.142772 6 6 0 -2.569920 0.150790 -1.035641 7 1 0 -1.639085 1.240649 -3.155034 8 1 0 -0.068630 2.235540 -1.577595 9 1 0 -2.177021 1.577124 0.467102 10 1 0 -2.522861 -0.888002 -1.302650 11 1 0 -3.402684 0.689872 -1.444705 12 1 0 -1.003921 -0.413635 -2.775744 13 1 0 1.361133 0.843895 -0.169072 14 1 0 0.773036 -0.646770 -1.014796 15 1 0 -0.742400 -1.120014 0.454911 16 1 0 -0.383374 0.299146 1.522747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378833 0.000000 3 C 2.398401 1.380928 0.000000 4 C 3.211803 2.784686 2.129722 0.000000 5 C 2.790021 2.745659 2.784677 1.380927 0.000000 6 C 2.142668 2.790021 3.211785 2.398402 1.378833 7 H 1.073051 2.130210 3.368611 4.087739 3.383866 8 H 2.108798 1.077571 2.111285 3.296640 3.070082 9 H 3.300944 3.070071 3.296631 2.111281 1.077571 10 H 2.408087 3.232192 3.434902 2.679638 2.119732 11 H 2.558522 3.383871 4.087728 3.368612 2.130210 12 H 1.073591 2.119732 2.679642 3.434940 3.232205 13 H 3.368732 2.132954 1.072928 2.540692 3.374523 14 H 2.678894 2.119972 1.073410 2.399945 3.230215 15 H 3.436894 3.230248 2.399959 1.073410 2.119972 16 H 4.084675 3.374520 2.540695 1.072928 2.132951 6 7 8 9 10 6 C 0.000000 7 H 2.558529 0.000000 8 H 3.300962 2.438124 0.000000 9 H 2.108800 3.677290 3.009919 0.000000 10 H 1.073591 2.956948 3.981879 3.054255 0.000000 11 H 1.073050 2.517710 3.677317 2.438128 1.812169 12 H 2.408087 1.812167 3.054253 3.981876 2.168458 13 H 4.084668 4.251433 2.442301 3.668907 4.401122 14 H 3.436843 3.736481 3.054973 3.980523 3.317226 15 H 2.678902 4.405505 3.980551 3.054969 2.512546 16 H 3.368730 4.934052 3.668897 2.442290 3.737592 11 12 13 14 15 11 H 0.000000 12 H 2.956933 0.000000 13 H 4.934056 3.737593 0.000000 14 H 4.405459 2.512541 1.811958 0.000000 15 H 3.736487 3.317302 2.944680 2.163457 0.000000 16 H 4.251431 4.401154 2.490443 2.944685 1.811957 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071383 1.199032 -0.183490 2 6 0 1.372832 0.000223 0.427383 3 6 0 1.064810 -1.199361 -0.183424 4 6 0 -1.064912 -1.199284 -0.183407 5 6 0 -1.372827 0.000332 0.427386 6 6 0 -1.071285 1.199109 -0.183503 7 1 0 1.258938 2.124939 0.325387 8 1 0 1.504969 0.000872 1.496822 9 1 0 -1.504950 0.001002 1.496827 10 1 0 -1.084171 1.256474 -1.255483 11 1 0 -1.258771 2.125039 0.325360 12 1 0 1.084286 1.256412 -1.255469 13 1 0 1.245139 -2.126472 0.325613 14 1 0 1.081659 -1.256128 -1.255199 15 1 0 -1.081797 -1.256072 -1.255181 16 1 0 -1.245304 -2.126371 0.325652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572934 3.8028676 2.4156430 Standard basis: 3-21G (6D, 7F) There are 74 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 229.6908301634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.602092824 A.U. after 13 cycles Convg = 0.2470D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001185095 0.002287562 0.000216905 2 6 0.001244536 -0.002072773 -0.002572670 3 6 -0.001666424 0.001161559 0.003955477 4 6 0.003377593 0.002736610 -0.000935781 5 6 -0.001790782 -0.003020072 0.000369820 6 6 -0.000516642 0.002496925 -0.000431226 7 1 0.000301014 0.000142650 -0.000768092 8 1 0.001444554 -0.001085289 -0.001458974 9 1 -0.001029680 -0.001857635 0.000939536 10 1 -0.001728928 -0.000488142 0.001326968 11 1 -0.000769116 -0.000191653 0.000269596 12 1 0.001379739 0.000482572 -0.001687621 13 1 0.001311178 0.000278234 -0.000941977 14 1 0.002235846 0.000386660 -0.001654451 15 1 -0.001650550 -0.000826970 0.002114418 16 1 -0.000957241 -0.000430239 0.001258072 ------------------------------------------------------------------- Cartesian Forces: Max 0.003955477 RMS 0.001588630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004108325 RMS 0.001129052 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 --- -0.21937 0.00603 0.01450 0.01631 0.02078 Eigenvalues --- 0.02520 0.04138 0.04965 0.05252 0.06227 Eigenvalues --- 0.06269 0.06393 0.06601 0.06640 0.07008 Eigenvalues --- 0.07927 0.08189 0.08283 0.08286 0.08679 Eigenvalues --- 0.09689 0.09892 0.14849 0.14872 0.15777 Eigenvalues --- 0.16235 0.19091 0.31542 0.36029 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.38702 0.39299 0.40602 Eigenvalues --- 0.41484 0.489591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58959 -0.56417 0.18362 0.18361 -0.17607 R5 D35 D17 D36 D20 1 -0.17605 -0.13266 0.13259 -0.13136 0.13133 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06472 0.18361 -0.00155 -0.21937 2 R2 -0.57918 -0.56417 0.00000 0.00603 3 R3 0.00414 -0.00113 0.00000 0.01450 4 R4 0.00344 -0.00100 -0.00300 0.01631 5 R5 -0.06498 -0.17605 0.00000 0.02078 6 R6 0.00001 0.01973 -0.00103 0.02520 7 R7 0.57714 0.58959 0.00000 0.04138 8 R8 -0.00420 -0.00243 0.00013 0.04965 9 R9 -0.00348 0.00099 0.00000 0.05252 10 R10 -0.06496 -0.17607 -0.00084 0.06227 11 R11 -0.00349 0.00099 0.00001 0.06269 12 R12 -0.00420 -0.00243 0.00000 0.06393 13 R13 0.06474 0.18362 0.00000 0.06601 14 R14 0.00000 0.01975 -0.00015 0.06640 15 R15 0.00343 -0.00100 0.00365 0.07008 16 R16 0.00415 -0.00113 0.00000 0.07927 17 A1 0.10870 0.10288 0.00064 0.08189 18 A2 -0.04277 -0.03214 0.00214 0.08283 19 A3 -0.01766 -0.02277 -0.00003 0.08286 20 A4 0.04433 0.00116 0.00000 0.08679 21 A5 0.00897 0.02548 0.00078 0.09689 22 A6 -0.01628 -0.00635 0.00170 0.09892 23 A7 -0.00015 -0.03711 -0.00018 0.14849 24 A8 -0.01043 0.02066 0.00000 0.14872 25 A9 0.01031 0.01430 0.00000 0.15777 26 A10 -0.10737 -0.09272 -0.00018 0.16235 27 A11 0.04255 0.03141 0.00000 0.19091 28 A12 0.01824 0.02490 0.00601 0.31542 29 A13 -0.04458 -0.03170 0.00049 0.36029 30 A14 -0.01038 -0.00274 0.00000 0.36030 31 A15 0.01633 0.00434 0.00012 0.36030 32 A16 -0.10729 -0.09265 0.00002 0.36031 33 A17 -0.01048 -0.00284 0.00023 0.36057 34 A18 -0.04459 -0.03170 0.00003 0.36059 35 A19 0.01822 0.02491 0.00003 0.36059 36 A20 0.04259 0.03141 0.00068 0.36065 37 A21 0.01632 0.00434 0.00000 0.36367 38 A22 -0.00016 -0.03715 -0.00531 0.38702 39 A23 0.01031 0.01430 0.00000 0.39299 40 A24 -0.01043 0.02069 0.00216 0.40602 41 A25 0.10878 0.10297 0.00000 0.41484 42 A26 0.00887 0.02537 -0.00270 0.48959 43 A27 0.04432 0.00116 0.000001000.00000 44 A28 -0.01767 -0.02275 0.000001000.00000 45 A29 -0.04274 -0.03215 0.000001000.00000 46 A30 -0.01629 -0.00635 0.000001000.00000 47 D1 0.05514 0.05947 0.000001000.00000 48 D2 0.05367 0.06209 0.000001000.00000 49 D3 0.16672 0.11825 0.000001000.00000 50 D4 0.16525 0.12086 0.000001000.00000 51 D5 -0.01460 -0.02480 0.000001000.00000 52 D6 -0.01607 -0.02219 0.000001000.00000 53 D7 -0.00003 0.00000 0.000001000.00000 54 D8 0.00028 0.00201 0.000001000.00000 55 D9 0.01072 0.00323 0.000001000.00000 56 D10 -0.01071 -0.00322 0.000001000.00000 57 D11 -0.01040 -0.00121 0.000001000.00000 58 D12 0.00004 0.00001 0.000001000.00000 59 D13 -0.00031 -0.00202 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01044 0.00122 0.000001000.00000 62 D16 0.05771 0.04257 0.000001000.00000 63 D17 0.16896 0.13259 0.000001000.00000 64 D18 -0.01252 -0.00785 0.000001000.00000 65 D19 0.05473 0.04131 0.000001000.00000 66 D20 0.16598 0.13133 0.000001000.00000 67 D21 -0.01550 -0.00911 0.000001000.00000 68 D22 0.00003 0.00001 0.000001000.00000 69 D23 -0.00007 0.01113 0.000001000.00000 70 D24 0.01006 0.01183 0.000001000.00000 71 D25 -0.01007 -0.01184 0.000001000.00000 72 D26 -0.01017 -0.00073 0.000001000.00000 73 D27 -0.00004 -0.00002 0.000001000.00000 74 D28 0.00009 -0.01112 0.000001000.00000 75 D29 -0.00001 0.00000 0.000001000.00000 76 D30 0.01013 0.00070 0.000001000.00000 77 D31 -0.05787 -0.04269 0.000001000.00000 78 D32 -0.05484 -0.04140 0.000001000.00000 79 D33 0.01244 0.00780 0.000001000.00000 80 D34 0.01547 0.00910 0.000001000.00000 81 D35 -0.16905 -0.13266 0.000001000.00000 82 D36 -0.16603 -0.13136 0.000001000.00000 83 D37 -0.05498 -0.05937 0.000001000.00000 84 D38 0.01468 0.02484 0.000001000.00000 85 D39 -0.16663 -0.11819 0.000001000.00000 86 D40 -0.05356 -0.06202 0.000001000.00000 87 D41 0.01610 0.02219 0.000001000.00000 88 D42 -0.16520 -0.12085 0.000001000.00000 RFO step: Lambda0=1.100270491D-05 Lambda=-1.06675447D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01541728 RMS(Int)= 0.00026185 Iteration 2 RMS(Cart)= 0.00024128 RMS(Int)= 0.00017031 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60562 0.00063 0.00000 0.00599 0.00599 2.61160 R2 4.04906 0.00411 0.00000 -0.03097 -0.03097 4.01809 R3 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 R4 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R5 2.60958 0.00151 0.00000 0.00692 0.00692 2.61649 R6 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R7 4.02459 0.00312 0.00000 -0.02304 -0.02304 4.00155 R8 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R9 2.02845 0.00025 0.00000 0.00089 0.00089 2.02934 R10 2.60957 0.00151 0.00000 0.00692 0.00692 2.61649 R11 2.02845 0.00025 0.00000 0.00089 0.00089 2.02934 R12 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R13 2.60562 0.00063 0.00000 0.00599 0.00599 2.61160 R14 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R15 2.02879 0.00007 0.00000 0.00033 0.00033 2.02913 R16 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 A1 1.79124 -0.00025 0.00000 0.01115 0.01105 1.80229 A2 2.09659 -0.00010 0.00000 -0.00402 -0.00435 2.09224 A3 2.07855 -0.00040 0.00000 -0.00745 -0.00778 2.07076 A4 1.74646 0.00109 0.00000 0.01578 0.01585 1.76231 A5 1.58281 0.00075 0.00000 0.01808 0.01815 1.60096 A6 2.01009 -0.00023 0.00000 -0.00963 -0.01005 2.00004 A7 2.10660 0.00300 0.00000 0.00495 0.00487 2.11147 A8 2.05554 -0.00137 0.00000 -0.00101 -0.00098 2.05455 A9 2.05653 -0.00159 0.00000 -0.00265 -0.00263 2.05390 A10 1.79571 -0.00013 0.00000 0.00949 0.00939 1.80510 A11 2.09819 -0.00046 0.00000 -0.00789 -0.00821 2.08998 A12 2.07611 -0.00042 0.00000 -0.00633 -0.00680 2.06931 A13 1.73970 0.00156 0.00000 0.01481 0.01493 1.75463 A14 1.58650 0.00104 0.00000 0.02662 0.02667 1.61317 A15 2.01018 -0.00025 0.00000 -0.00934 -0.00992 2.00025 A16 1.79570 -0.00013 0.00000 0.00950 0.00940 1.80510 A17 1.58652 0.00104 0.00000 0.02661 0.02666 1.61318 A18 1.73970 0.00156 0.00000 0.01480 0.01493 1.75463 A19 2.07611 -0.00042 0.00000 -0.00633 -0.00680 2.06931 A20 2.09818 -0.00046 0.00000 -0.00789 -0.00820 2.08998 A21 2.01018 -0.00025 0.00000 -0.00934 -0.00992 2.00025 A22 2.10660 0.00300 0.00000 0.00494 0.00487 2.11147 A23 2.05652 -0.00159 0.00000 -0.00265 -0.00263 2.05390 A24 2.05554 -0.00137 0.00000 -0.00101 -0.00098 2.05456 A25 1.79124 -0.00025 0.00000 0.01115 0.01105 1.80229 A26 1.58281 0.00075 0.00000 0.01808 0.01814 1.60095 A27 1.74645 0.00109 0.00000 0.01579 0.01586 1.76231 A28 2.07855 -0.00040 0.00000 -0.00745 -0.00778 2.07076 A29 2.09659 -0.00010 0.00000 -0.00402 -0.00435 2.09224 A30 2.01010 -0.00023 0.00000 -0.00963 -0.01005 2.00004 D1 1.16053 -0.00115 0.00000 -0.02280 -0.02287 1.13766 D2 -1.59482 -0.00087 0.00000 -0.02585 -0.02589 -1.62071 D3 3.07515 -0.00001 0.00000 0.00272 0.00259 3.07774 D4 0.31980 0.00027 0.00000 -0.00033 -0.00043 0.31937 D5 -0.54948 -0.00177 0.00000 -0.04856 -0.04846 -0.59795 D6 2.97835 -0.00148 0.00000 -0.05161 -0.05148 2.92687 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D8 -2.09553 0.00025 0.00000 0.00128 0.00128 -2.09425 D9 2.16780 0.00022 0.00000 0.00587 0.00587 2.17367 D10 -2.16777 -0.00022 0.00000 -0.00591 -0.00591 -2.17368 D11 2.01987 0.00003 0.00000 -0.00462 -0.00461 2.01526 D12 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D13 2.09556 -0.00025 0.00000 -0.00132 -0.00132 2.09424 D14 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D15 -2.01984 -0.00003 0.00000 0.00458 0.00457 -2.01527 D16 -1.16288 0.00110 0.00000 0.02373 0.02378 -1.13910 D17 -3.07295 -0.00054 0.00000 0.00226 0.00243 -3.07052 D18 0.55341 0.00212 0.00000 0.05891 0.05879 0.61220 D19 1.59226 0.00086 0.00000 0.02713 0.02715 1.61941 D20 -0.31781 -0.00078 0.00000 0.00566 0.00580 -0.31202 D21 -2.97464 0.00189 0.00000 0.06231 0.06215 -2.91248 D22 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D23 2.09470 -0.00017 0.00000 0.00211 0.00214 2.09684 D24 -2.16848 -0.00007 0.00000 -0.00069 -0.00061 -2.16909 D25 2.16852 0.00007 0.00000 0.00065 0.00056 2.16908 D26 -2.01998 -0.00011 0.00000 0.00278 0.00272 -2.01726 D27 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D28 -2.09466 0.00017 0.00000 -0.00215 -0.00218 -2.09684 D29 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 2.02003 0.00011 0.00000 -0.00283 -0.00277 2.01726 D31 1.16287 -0.00110 0.00000 -0.02372 -0.02377 1.13910 D32 -1.59227 -0.00086 0.00000 -0.02712 -0.02714 -1.61940 D33 -0.55343 -0.00212 0.00000 -0.05889 -0.05877 -0.61220 D34 2.97462 -0.00188 0.00000 -0.06230 -0.06214 2.91248 D35 3.07294 0.00054 0.00000 -0.00225 -0.00242 3.07052 D36 0.31780 0.00078 0.00000 -0.00565 -0.00579 0.31202 D37 -1.16055 0.00115 0.00000 0.02283 0.02290 -1.13765 D38 0.54946 0.00177 0.00000 0.04859 0.04849 0.59795 D39 -3.07517 0.00002 0.00000 -0.00270 -0.00257 -3.07774 D40 1.59479 0.00087 0.00000 0.02589 0.02592 1.62071 D41 -2.97838 0.00148 0.00000 0.05164 0.05151 -2.92687 D42 -0.31982 -0.00027 0.00000 0.00035 0.00045 -0.31937 Item Value Threshold Converged? Maximum Force 0.004108 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.052074 0.001800 NO RMS Displacement 0.015442 0.001200 NO Predicted change in Energy=-5.429711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078499 0.620954 -2.488437 2 6 0 -0.058653 1.162577 -1.729171 3 6 0 0.623111 0.394972 -0.800158 4 6 0 -0.860172 -0.068239 0.638325 5 6 0 -1.992274 0.558737 0.146051 6 6 0 -2.567915 0.155838 -1.044008 7 1 0 -1.634577 1.246395 -3.161332 8 1 0 -0.041074 2.232367 -1.603948 9 1 0 -2.200611 1.557974 0.490376 10 1 0 -2.539730 -0.885911 -1.302739 11 1 0 -3.410353 0.691857 -1.439188 12 1 0 -1.004952 -0.406632 -2.791154 13 1 0 1.367157 0.851548 -0.174868 14 1 0 0.798519 -0.641428 -1.019985 15 1 0 -0.748500 -1.124541 0.480307 16 1 0 -0.391120 0.302459 1.530304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382001 0.000000 3 C 2.407661 1.384588 0.000000 4 C 3.209251 2.786104 2.117528 0.000000 5 C 2.789154 2.760429 2.786102 1.384588 0.000000 6 C 2.126281 2.789152 3.209251 2.407662 1.382002 7 H 1.073865 2.131114 3.375976 4.094552 3.396999 8 H 2.110740 1.077237 2.112639 3.315343 3.109777 9 H 3.318203 3.109777 3.315337 2.112636 1.077237 10 H 2.410751 3.245596 3.449175 2.693924 2.117949 11 H 2.558026 3.396993 4.094549 3.375978 2.131115 12 H 1.073768 2.117949 2.693923 3.449173 3.245598 13 H 3.374464 2.132024 1.073804 2.543283 3.387404 14 H 2.696879 2.119463 1.073879 2.414497 3.254007 15 H 3.459638 3.254012 2.414503 1.073879 2.119463 16 H 4.089525 3.387405 2.543280 1.073804 2.132025 6 7 8 9 10 6 C 0.000000 7 H 2.558026 0.000000 8 H 3.318197 2.436563 0.000000 9 H 2.110742 3.708430 3.082954 0.000000 10 H 1.073768 2.969916 4.007202 3.050055 0.000000 11 H 1.073865 2.535089 3.708417 2.436565 1.807196 12 H 2.410756 1.807195 3.050054 4.007207 2.191034 13 H 4.089524 4.252679 2.435579 3.697372 4.422061 14 H 3.459637 3.750893 3.050349 4.014143 3.359111 15 H 2.696883 4.434862 4.014151 3.050347 2.538641 16 H 3.374465 4.944558 3.697379 2.435575 3.748984 11 12 13 14 15 11 H 0.000000 12 H 2.969923 0.000000 13 H 4.944554 3.748982 0.000000 14 H 4.434860 2.538637 1.807360 0.000000 15 H 3.750897 3.359109 2.968197 2.208516 0.000000 16 H 4.252680 4.422058 2.510110 2.968187 1.807359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063148 1.203674 -0.180659 2 6 0 1.380214 0.000637 0.421088 3 6 0 1.058756 -1.203983 -0.181108 4 6 0 -1.058772 -1.203970 -0.181113 5 6 0 -1.380215 0.000652 0.421087 6 6 0 -1.063133 1.203688 -0.180654 7 1 0 1.267560 2.126760 0.328570 8 1 0 1.541477 0.000323 1.486186 9 1 0 -1.541477 0.000333 1.486185 10 1 0 -1.095509 1.267674 -1.252025 11 1 0 -1.267529 2.126774 0.328579 12 1 0 1.095525 1.267655 -1.252031 13 1 0 1.255042 -2.125898 0.333284 14 1 0 1.104248 -1.270968 -1.251930 15 1 0 -1.104268 -1.270952 -1.251935 16 1 0 -1.255068 -2.125884 0.333277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400441 3.8037860 2.4052709 Standard basis: 3-21G (6D, 7F) There are 74 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 229.3698640769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.602653560 A.U. after 12 cycles Convg = 0.1376D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002501139 0.002132391 -0.000850673 2 6 0.000436761 -0.001852623 -0.001404993 3 6 -0.000769268 0.001711350 0.000232229 4 6 -0.000318086 0.001852437 -0.000205469 5 6 -0.000760947 -0.002226390 -0.000243013 6 6 -0.001415994 0.000908726 0.002948640 7 1 0.000032368 0.000352665 0.000167222 8 1 0.000131065 -0.000826840 -0.000275418 9 1 -0.000006562 -0.000869675 -0.000142579 10 1 0.000014645 -0.000430711 -0.000173402 11 1 0.000051570 0.000358623 0.000148624 12 1 -0.000032847 -0.000445547 -0.000127153 13 1 0.000478896 0.000316809 -0.000537654 14 1 -0.000039334 -0.000533041 0.000140529 15 1 0.000296668 -0.000428112 -0.000185425 16 1 -0.000600073 -0.000020061 0.000508536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948640 RMS 0.000973970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002832320 RMS 0.000612831 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 --- -0.21904 0.00603 0.01426 0.01690 0.02072 Eigenvalues --- 0.02478 0.04188 0.04877 0.05337 0.06088 Eigenvalues --- 0.06248 0.06481 0.06669 0.06736 0.07135 Eigenvalues --- 0.07904 0.08168 0.08261 0.08278 0.08654 Eigenvalues --- 0.09835 0.10029 0.14878 0.14904 0.15927 Eigenvalues --- 0.16293 0.19192 0.31273 0.36027 0.36030 Eigenvalues --- 0.36030 0.36033 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.38586 0.39290 0.40588 Eigenvalues --- 0.41520 0.488811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59824 -0.55745 0.18267 0.18266 -0.17696 R5 D35 D17 D36 D20 1 -0.17695 -0.13035 0.13028 -0.12826 0.12823 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.18266 -0.00190 -0.21904 2 R2 -0.57945 -0.55745 0.00000 0.00603 3 R3 0.00416 -0.00134 0.00000 0.01426 4 R4 0.00345 -0.00109 -0.00040 0.01690 5 R5 -0.06470 -0.17695 0.00000 0.02072 6 R6 0.00000 0.01965 -0.00036 0.02478 7 R7 0.57846 0.59824 0.00000 0.04188 8 R8 -0.00419 -0.00266 -0.00021 0.04877 9 R9 -0.00347 0.00084 0.00000 0.05337 10 R10 -0.06468 -0.17696 -0.00038 0.06088 11 R11 -0.00347 0.00084 0.00000 0.06248 12 R12 -0.00418 -0.00266 0.00000 0.06481 13 R13 0.06461 0.18267 0.00000 0.06669 14 R14 0.00000 0.01967 0.00005 0.06736 15 R15 0.00345 -0.00109 0.00016 0.07135 16 R16 0.00417 -0.00135 0.00000 0.07904 17 A1 0.10821 0.10026 0.00009 0.08168 18 A2 -0.04596 -0.03352 0.00000 0.08261 19 A3 -0.02067 -0.02365 -0.00023 0.08278 20 A4 0.04533 -0.00143 0.00000 0.08654 21 A5 0.00952 0.02183 -0.00034 0.09835 22 A6 -0.01853 -0.00584 -0.00012 0.10029 23 A7 -0.00001 -0.03676 -0.00001 0.14878 24 A8 -0.01013 0.02045 0.00000 0.14904 25 A9 0.01003 0.01392 0.00000 0.15927 26 A10 -0.10768 -0.09430 -0.00107 0.16293 27 A11 0.04562 0.03543 0.00000 0.19192 28 A12 0.02185 0.02898 0.00219 0.31273 29 A13 -0.04581 -0.03581 0.00084 0.36027 30 A14 -0.00995 -0.00807 0.00003 0.36030 31 A15 0.01900 0.00882 0.00004 0.36030 32 A16 -0.10761 -0.09422 0.00055 0.36033 33 A17 -0.01005 -0.00817 -0.00001 0.36057 34 A18 -0.04582 -0.03581 0.00000 0.36059 35 A19 0.02184 0.02898 0.00000 0.36059 36 A20 0.04566 0.03543 -0.00005 0.36064 37 A21 0.01899 0.00882 0.00000 0.36367 38 A22 -0.00003 -0.03680 -0.00150 0.38586 39 A23 0.01003 0.01393 0.00000 0.39290 40 A24 -0.01013 0.02048 0.00034 0.40588 41 A25 0.10828 0.10035 0.00000 0.41520 42 A26 0.00942 0.02173 -0.00441 0.48881 43 A27 0.04532 -0.00143 0.000001000.00000 44 A28 -0.02068 -0.02363 0.000001000.00000 45 A29 -0.04593 -0.03353 0.000001000.00000 46 A30 -0.01854 -0.00583 0.000001000.00000 47 D1 0.05493 0.06358 0.000001000.00000 48 D2 0.05311 0.06702 0.000001000.00000 49 D3 0.16616 0.11678 0.000001000.00000 50 D4 0.16434 0.12023 0.000001000.00000 51 D5 -0.01371 -0.01397 0.000001000.00000 52 D6 -0.01553 -0.01052 0.000001000.00000 53 D7 -0.00003 0.00000 0.000001000.00000 54 D8 0.00028 0.00117 0.000001000.00000 55 D9 0.01145 0.00236 0.000001000.00000 56 D10 -0.01144 -0.00234 0.000001000.00000 57 D11 -0.01113 -0.00117 0.000001000.00000 58 D12 0.00004 0.00002 0.000001000.00000 59 D13 -0.00031 -0.00117 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01117 0.00119 0.000001000.00000 62 D16 0.05602 0.03632 0.000001000.00000 63 D17 0.16701 0.13028 0.000001000.00000 64 D18 -0.01262 -0.01965 0.000001000.00000 65 D19 0.05358 0.03427 0.000001000.00000 66 D20 0.16456 0.12823 0.000001000.00000 67 D21 -0.01506 -0.02171 0.000001000.00000 68 D22 0.00003 0.00002 0.000001000.00000 69 D23 -0.00036 0.01017 0.000001000.00000 70 D24 0.01062 0.01250 0.000001000.00000 71 D25 -0.01063 -0.01250 0.000001000.00000 72 D26 -0.01102 -0.00235 0.000001000.00000 73 D27 -0.00004 -0.00002 0.000001000.00000 74 D28 0.00038 -0.01015 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01098 0.00233 0.000001000.00000 77 D31 -0.05618 -0.03645 0.000001000.00000 78 D32 -0.05369 -0.03436 0.000001000.00000 79 D33 0.01254 0.01960 0.000001000.00000 80 D34 0.01503 0.02169 0.000001000.00000 81 D35 -0.16710 -0.13035 0.000001000.00000 82 D36 -0.16461 -0.12826 0.000001000.00000 83 D37 -0.05477 -0.06349 0.000001000.00000 84 D38 0.01379 0.01400 0.000001000.00000 85 D39 -0.16607 -0.11674 0.000001000.00000 86 D40 -0.05300 -0.06697 0.000001000.00000 87 D41 0.01556 0.01052 0.000001000.00000 88 D42 -0.16429 -0.12022 0.000001000.00000 RFO step: Lambda0=1.641477988D-05 Lambda=-9.14373587D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435210 RMS(Int)= 0.00001636 Iteration 2 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61160 -0.00155 0.00000 -0.00012 -0.00012 2.61148 R2 4.01809 0.00283 0.00000 -0.00754 -0.00754 4.01055 R3 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 R4 2.02913 0.00046 0.00000 0.00146 0.00146 2.03058 R5 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61372 R6 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R7 4.00155 0.00108 0.00000 0.00478 0.00478 4.00633 R8 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R9 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R10 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61372 R11 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R12 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R13 2.61160 -0.00155 0.00000 -0.00012 -0.00012 2.61148 R14 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R15 2.02913 0.00046 0.00000 0.00146 0.00146 2.03058 R16 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 A1 1.80229 -0.00002 0.00000 0.00498 0.00496 1.80725 A2 2.09224 -0.00025 0.00000 -0.00361 -0.00362 2.08862 A3 2.07076 0.00015 0.00000 0.00027 0.00027 2.07103 A4 1.76231 0.00051 0.00000 0.00273 0.00275 1.76506 A5 1.60096 -0.00052 0.00000 -0.00047 -0.00047 1.60048 A6 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 A7 2.11147 0.00127 0.00000 0.00139 0.00137 2.11284 A8 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A9 2.05390 -0.00074 0.00000 -0.00207 -0.00207 2.05183 A10 1.80510 0.00026 0.00000 0.00279 0.00278 1.80788 A11 2.08998 -0.00044 0.00000 -0.00322 -0.00322 2.08676 A12 2.06931 0.00018 0.00000 0.00179 0.00179 2.07110 A13 1.75463 0.00078 0.00000 0.00345 0.00346 1.75809 A14 1.61317 -0.00067 0.00000 -0.00309 -0.00309 1.61008 A15 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00004 A16 1.80510 0.00026 0.00000 0.00280 0.00278 1.80788 A17 1.61318 -0.00067 0.00000 -0.00310 -0.00309 1.61008 A18 1.75463 0.00078 0.00000 0.00345 0.00346 1.75809 A19 2.06931 0.00018 0.00000 0.00179 0.00179 2.07110 A20 2.08998 -0.00044 0.00000 -0.00322 -0.00322 2.08676 A21 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00004 A22 2.11147 0.00127 0.00000 0.00139 0.00137 2.11284 A23 2.05390 -0.00074 0.00000 -0.00207 -0.00207 2.05182 A24 2.05456 -0.00061 0.00000 -0.00142 -0.00142 2.05314 A25 1.80229 -0.00002 0.00000 0.00498 0.00497 1.80726 A26 1.60095 -0.00052 0.00000 -0.00048 -0.00048 1.60048 A27 1.76231 0.00051 0.00000 0.00273 0.00275 1.76506 A28 2.07076 0.00015 0.00000 0.00028 0.00027 2.07103 A29 2.09224 -0.00025 0.00000 -0.00361 -0.00362 2.08862 A30 2.00004 0.00012 0.00000 -0.00038 -0.00038 1.99966 D1 1.13766 -0.00100 0.00000 -0.00817 -0.00817 1.12949 D2 -1.62071 -0.00060 0.00000 -0.00159 -0.00159 -1.62230 D3 3.07774 -0.00050 0.00000 -0.00295 -0.00297 3.07477 D4 0.31937 -0.00010 0.00000 0.00362 0.00361 0.32299 D5 -0.59795 -0.00042 0.00000 -0.01064 -0.01064 -0.60859 D6 2.92687 -0.00002 0.00000 -0.00407 -0.00407 2.92280 D7 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 -2.09425 0.00000 0.00000 -0.00101 -0.00100 -2.09525 D9 2.17367 -0.00007 0.00000 -0.00086 -0.00085 2.17282 D10 -2.17368 0.00007 0.00000 0.00084 0.00083 -2.17285 D11 2.01526 0.00007 0.00000 -0.00016 -0.00016 2.01510 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D13 2.09424 0.00000 0.00000 0.00099 0.00099 2.09523 D14 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D15 -2.01527 -0.00007 0.00000 0.00014 0.00015 -2.01512 D16 -1.13910 0.00086 0.00000 0.00930 0.00930 -1.12980 D17 -3.07052 -0.00009 0.00000 0.00456 0.00457 -3.06596 D18 0.61220 0.00028 0.00000 0.00791 0.00790 0.62010 D19 1.61941 0.00048 0.00000 0.00287 0.00287 1.62227 D20 -0.31202 -0.00047 0.00000 -0.00187 -0.00187 -0.31389 D21 -2.91248 -0.00009 0.00000 0.00147 0.00147 -2.91101 D22 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D23 2.09684 0.00004 0.00000 0.00145 0.00145 2.09829 D24 -2.16909 0.00006 0.00000 0.00101 0.00100 -2.16809 D25 2.16908 -0.00006 0.00000 -0.00102 -0.00102 2.16807 D26 -2.01726 -0.00002 0.00000 0.00044 0.00044 -2.01682 D27 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D28 -2.09684 -0.00004 0.00000 -0.00147 -0.00147 -2.09831 D29 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D30 2.01726 0.00002 0.00000 -0.00046 -0.00046 2.01680 D31 1.13910 -0.00086 0.00000 -0.00930 -0.00930 1.12980 D32 -1.61940 -0.00048 0.00000 -0.00287 -0.00286 -1.62227 D33 -0.61220 -0.00028 0.00000 -0.00790 -0.00790 -0.62010 D34 2.91248 0.00009 0.00000 -0.00147 -0.00146 2.91102 D35 3.07052 0.00009 0.00000 -0.00456 -0.00456 3.06596 D36 0.31202 0.00047 0.00000 0.00188 0.00187 0.31389 D37 -1.13765 0.00100 0.00000 0.00818 0.00818 -1.12947 D38 0.59795 0.00042 0.00000 0.01065 0.01065 0.60860 D39 -3.07774 0.00050 0.00000 0.00296 0.00297 -3.07476 D40 1.62071 0.00060 0.00000 0.00160 0.00160 1.62232 D41 -2.92687 0.00002 0.00000 0.00408 0.00408 -2.92279 D42 -0.31937 0.00010 0.00000 -0.00361 -0.00360 -0.32298 Item Value Threshold Converged? Maximum Force 0.002832 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.012258 0.001800 NO RMS Displacement 0.004355 0.001200 NO Predicted change in Energy=-3.758384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079914 0.620942 -2.486963 2 6 0 -0.054951 1.160148 -1.733000 3 6 0 0.623684 0.395880 -0.801138 4 6 0 -0.861373 -0.067888 0.639061 5 6 0 -1.995104 0.554268 0.148558 6 6 0 -2.566535 0.156707 -1.045243 7 1 0 -1.632692 1.249799 -3.159673 8 1 0 -0.034587 2.229626 -1.610128 9 1 0 -2.205531 1.551670 0.495267 10 1 0 -2.540800 -0.885088 -1.307226 11 1 0 -3.409779 0.694868 -1.436250 12 1 0 -1.009491 -0.406904 -2.792263 13 1 0 1.368467 0.856487 -0.179240 14 1 0 0.799965 -0.642281 -1.015804 15 1 0 -0.744234 -1.124516 0.481734 16 1 0 -0.396769 0.305210 1.532682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381937 0.000000 3 C 2.407261 1.383119 0.000000 4 C 3.208469 2.790172 2.120058 0.000000 5 C 2.790697 2.769756 2.790172 1.383119 0.000000 6 C 2.122290 2.790691 3.208472 2.407261 1.381937 7 H 1.074041 2.129013 3.373885 4.094094 3.399926 8 H 2.109363 1.076706 2.109600 3.319788 3.121447 9 H 3.320687 3.121451 3.319785 2.109598 1.076706 10 H 2.407092 3.247108 3.451226 2.697466 2.118688 11 H 2.556900 3.399914 4.094092 3.373884 2.129012 12 H 1.074539 2.118687 2.697462 3.451211 3.247109 13 H 3.372778 2.128967 1.074066 2.548779 3.392993 14 H 2.700738 2.119906 1.074679 2.414239 3.255746 15 H 3.460125 3.255740 2.414241 1.074679 2.119905 16 H 4.089489 3.392999 2.548776 1.074066 2.128968 6 7 8 9 10 6 C 0.000000 7 H 2.556898 0.000000 8 H 3.320670 2.432095 0.000000 9 H 2.109364 3.711853 3.099243 0.000000 10 H 1.074539 2.968831 4.009276 3.049455 0.000000 11 H 1.074041 2.536961 3.711824 2.432094 1.807770 12 H 2.407099 1.807770 3.049454 4.009286 2.186070 13 H 4.089487 4.247897 2.429303 3.702931 4.425811 14 H 3.460141 3.754192 3.049188 4.016188 3.362230 15 H 2.700736 4.436955 4.016186 3.049187 2.546636 16 H 3.372779 4.943475 3.702946 2.429303 3.752167 11 12 13 14 15 11 H 0.000000 12 H 2.968848 0.000000 13 H 4.943464 3.752163 0.000000 14 H 4.436969 2.546633 1.808132 0.000000 15 H 3.754192 3.362200 2.970650 2.204477 0.000000 16 H 4.247897 4.425798 2.520048 2.970639 1.808131 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061147 1.203635 -0.179517 2 6 0 1.384876 0.000384 0.418093 3 6 0 1.060028 -1.203626 -0.180116 4 6 0 -1.060030 -1.203620 -0.180128 5 6 0 -1.384879 0.000385 0.418090 6 6 0 -1.061142 1.203640 -0.179506 7 1 0 1.268487 2.124505 0.332901 8 1 0 1.549617 -0.000429 1.482121 9 1 0 -1.549626 -0.000440 1.482117 10 1 0 -1.093034 1.271778 -1.251408 11 1 0 -1.268474 2.124505 0.332924 12 1 0 1.093037 1.271758 -1.251420 13 1 0 1.260019 -2.123381 0.337253 14 1 0 1.102242 -1.274859 -1.251601 15 1 0 -1.102236 -1.274842 -1.251613 16 1 0 -1.260029 -2.123380 0.337230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5449207 3.7970334 2.4017275 Standard basis: 3-21G (6D, 7F) There are 74 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 229.3387682217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.602703179 A.U. after 10 cycles Convg = 0.7715D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001278079 0.001098054 -0.001601058 2 6 -0.000280411 -0.001365817 0.000030813 3 6 0.000826240 0.000945327 -0.000035663 4 6 -0.000307930 0.000590604 0.001064794 5 6 0.000442420 -0.001139511 -0.000670858 6 6 -0.001836353 0.000125139 0.001419454 7 1 -0.000090798 0.000097363 0.000104051 8 1 0.000181618 -0.000335131 -0.000365218 9 1 -0.000241514 -0.000467270 0.000044824 10 1 -0.000070091 0.000100543 0.000061264 11 1 0.000067322 0.000146667 -0.000049451 12 1 0.000026045 0.000130559 -0.000032057 13 1 0.000308158 -0.000011609 -0.000303602 14 1 -0.000293935 0.000051891 0.000306971 15 1 0.000270912 0.000228267 -0.000240751 16 1 -0.000279763 -0.000195076 0.000266488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836353 RMS 0.000633162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001841916 RMS 0.000394873 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 --- -0.20928 0.00602 0.01248 0.01419 0.02077 Eigenvalues --- 0.03069 0.04190 0.05050 0.05339 0.06139 Eigenvalues --- 0.06249 0.06486 0.06681 0.06805 0.07129 Eigenvalues --- 0.07894 0.08174 0.08276 0.08286 0.08672 Eigenvalues --- 0.09771 0.10087 0.14849 0.14876 0.15980 Eigenvalues --- 0.16278 0.19235 0.28915 0.36030 0.36030 Eigenvalues --- 0.36031 0.36054 0.36059 0.36059 0.36060 Eigenvalues --- 0.36170 0.36367 0.37888 0.39310 0.40539 Eigenvalues --- 0.41537 0.471291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61927 -0.52260 0.18210 0.18209 -0.17585 R5 D36 D20 D3 D39 1 -0.17584 -0.13591 0.13586 0.12784 -0.12781 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.18209 -0.00099 -0.20928 2 R2 -0.57902 -0.52260 0.00000 0.00602 3 R3 0.00417 -0.00212 -0.00081 0.01248 4 R4 0.00346 -0.00421 0.00000 0.01419 5 R5 -0.06457 -0.17584 0.00000 0.02077 6 R6 0.00000 0.01980 0.00045 0.03069 7 R7 0.57938 0.61927 0.00000 0.04190 8 R8 -0.00417 -0.00370 0.00026 0.05050 9 R9 -0.00345 -0.00252 0.00000 0.05339 10 R10 -0.06456 -0.17585 -0.00015 0.06139 11 R11 -0.00346 -0.00253 0.00000 0.06249 12 R12 -0.00417 -0.00370 0.00000 0.06486 13 R13 0.06462 0.18210 0.00000 0.06681 14 R14 0.00000 0.01982 0.00012 0.06805 15 R15 0.00346 -0.00421 0.00003 0.07129 16 R16 0.00418 -0.00212 0.00000 0.07894 17 A1 0.10786 0.08344 0.00016 0.08174 18 A2 -0.04660 -0.02290 0.00000 0.08276 19 A3 -0.02113 -0.02391 0.00022 0.08286 20 A4 0.04581 -0.00958 0.00000 0.08672 21 A5 0.00974 0.01924 -0.00033 0.09771 22 A6 -0.01881 -0.00274 0.00010 0.10087 23 A7 0.00009 -0.03123 0.00000 0.14849 24 A8 -0.00990 0.02075 0.00000 0.14876 25 A9 0.00987 0.01580 0.00000 0.15980 26 A10 -0.10827 -0.10829 0.00028 0.16278 27 A11 0.04611 0.04665 0.00000 0.19235 28 A12 0.02189 0.02667 0.00279 0.28915 29 A13 -0.04607 -0.04507 0.00000 0.36030 30 A14 -0.00924 -0.00648 0.00000 0.36030 31 A15 0.01908 0.01168 0.00002 0.36031 32 A16 -0.10819 -0.10822 0.00004 0.36054 33 A17 -0.00934 -0.00656 0.00001 0.36059 34 A18 -0.04608 -0.04507 0.00000 0.36059 35 A19 0.02187 0.02667 0.00002 0.36060 36 A20 0.04615 0.04665 -0.00026 0.36170 37 A21 0.01907 0.01168 0.00000 0.36367 38 A22 0.00007 -0.03127 -0.00136 0.37888 39 A23 0.00988 0.01580 0.00000 0.39310 40 A24 -0.00990 0.02077 0.00064 0.40539 41 A25 0.10793 0.08352 0.00000 0.41537 42 A26 0.00964 0.01915 -0.00118 0.47129 43 A27 0.04580 -0.00960 0.000001000.00000 44 A28 -0.02115 -0.02390 0.000001000.00000 45 A29 -0.04656 -0.02291 0.000001000.00000 46 A30 -0.01882 -0.00273 0.000001000.00000 47 D1 0.05560 0.09188 0.000001000.00000 48 D2 0.05330 0.07277 0.000001000.00000 49 D3 0.16650 0.12784 0.000001000.00000 50 D4 0.16421 0.10873 0.000001000.00000 51 D5 -0.01304 0.02741 0.000001000.00000 52 D6 -0.01534 0.00830 0.000001000.00000 53 D7 -0.00003 0.00003 0.000001000.00000 54 D8 0.00043 0.00480 0.000001000.00000 55 D9 0.01173 0.00438 0.000001000.00000 56 D10 -0.01172 -0.00429 0.000001000.00000 57 D11 -0.01125 0.00048 0.000001000.00000 58 D12 0.00004 0.00005 0.000001000.00000 59 D13 -0.00046 -0.00473 0.000001000.00000 60 D14 0.00000 0.00004 0.000001000.00000 61 D15 0.01130 -0.00039 0.000001000.00000 62 D16 0.05485 0.00604 0.000001000.00000 63 D17 0.16599 0.11570 0.000001000.00000 64 D18 -0.01350 -0.05738 0.000001000.00000 65 D19 0.05289 0.02620 0.000001000.00000 66 D20 0.16404 0.13586 0.000001000.00000 67 D21 -0.01545 -0.03722 0.000001000.00000 68 D22 0.00003 0.00005 0.000001000.00000 69 D23 -0.00008 0.00579 0.000001000.00000 70 D24 0.01118 0.01023 0.000001000.00000 71 D25 -0.01119 -0.01016 0.000001000.00000 72 D26 -0.01130 -0.00442 0.000001000.00000 73 D27 -0.00004 0.00002 0.000001000.00000 74 D28 0.00010 -0.00570 0.000001000.00000 75 D29 0.00000 0.00004 0.000001000.00000 76 D30 0.01126 0.00448 0.000001000.00000 77 D31 -0.05500 -0.00619 0.000001000.00000 78 D32 -0.05301 -0.02630 0.000001000.00000 79 D33 0.01342 0.05730 0.000001000.00000 80 D34 0.01542 0.03718 0.000001000.00000 81 D35 -0.16609 -0.11579 0.000001000.00000 82 D36 -0.16409 -0.13591 0.000001000.00000 83 D37 -0.05544 -0.09182 0.000001000.00000 84 D38 0.01312 -0.02741 0.000001000.00000 85 D39 -0.16641 -0.12781 0.000001000.00000 86 D40 -0.05319 -0.07276 0.000001000.00000 87 D41 0.01537 -0.00836 0.000001000.00000 88 D42 -0.16415 -0.10876 0.000001000.00000 RFO step: Lambda0=4.712669623D-06 Lambda=-9.93168429D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00957858 RMS(Int)= 0.00006309 Iteration 2 RMS(Cart)= 0.00006233 RMS(Int)= 0.00002180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 -0.00015 0.00000 0.00367 0.00367 2.61515 R2 4.01055 0.00184 0.00000 -0.01308 -0.01309 3.99745 R3 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 R4 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R5 2.61372 0.00007 0.00000 -0.00024 -0.00024 2.61348 R6 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R7 4.00633 0.00095 0.00000 0.00651 0.00652 4.01285 R8 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R9 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R10 2.61372 0.00007 0.00000 -0.00024 -0.00024 2.61348 R11 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R12 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R13 2.61148 -0.00015 0.00000 0.00367 0.00367 2.61515 R14 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R15 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R16 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 A1 1.80725 -0.00024 0.00000 0.00497 0.00491 1.81216 A2 2.08862 0.00000 0.00000 -0.00406 -0.00408 2.08454 A3 2.07103 0.00004 0.00000 -0.00019 -0.00023 2.07080 A4 1.76506 0.00030 0.00000 0.00361 0.00366 1.76872 A5 1.60048 -0.00016 0.00000 0.00486 0.00486 1.60534 A6 1.99966 0.00001 0.00000 -0.00267 -0.00271 1.99695 A7 2.11284 0.00139 0.00000 0.00987 0.00984 2.12268 A8 2.05313 -0.00068 0.00000 -0.00504 -0.00503 2.04811 A9 2.05183 -0.00066 0.00000 -0.00367 -0.00366 2.04817 A10 1.80788 -0.00008 0.00000 0.00148 0.00142 1.80929 A11 2.08676 -0.00009 0.00000 -0.00099 -0.00100 2.08576 A12 2.07110 0.00011 0.00000 0.00238 0.00238 2.07348 A13 1.75809 0.00051 0.00000 0.00815 0.00817 1.76627 A14 1.61008 -0.00044 0.00000 -0.00904 -0.00902 1.60107 A15 2.00004 -0.00001 0.00000 -0.00192 -0.00190 1.99814 A16 1.80788 -0.00008 0.00000 0.00147 0.00141 1.80929 A17 1.61008 -0.00044 0.00000 -0.00904 -0.00901 1.60107 A18 1.75809 0.00051 0.00000 0.00815 0.00817 1.76626 A19 2.07110 0.00011 0.00000 0.00237 0.00237 2.07347 A20 2.08676 -0.00009 0.00000 -0.00098 -0.00099 2.08577 A21 2.00004 -0.00001 0.00000 -0.00192 -0.00190 1.99814 A22 2.11284 0.00139 0.00000 0.00987 0.00984 2.12268 A23 2.05182 -0.00066 0.00000 -0.00366 -0.00366 2.04817 A24 2.05314 -0.00068 0.00000 -0.00504 -0.00503 2.04811 A25 1.80726 -0.00024 0.00000 0.00498 0.00492 1.81217 A26 1.60048 -0.00016 0.00000 0.00485 0.00485 1.60533 A27 1.76506 0.00030 0.00000 0.00362 0.00367 1.76873 A28 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A29 2.08862 0.00000 0.00000 -0.00407 -0.00409 2.08453 A30 1.99966 0.00001 0.00000 -0.00268 -0.00271 1.99695 D1 1.12949 -0.00048 0.00000 -0.01119 -0.01122 1.11827 D2 -1.62230 -0.00046 0.00000 -0.01357 -0.01359 -1.63589 D3 3.07477 -0.00027 0.00000 -0.00513 -0.00517 3.06960 D4 0.32299 -0.00025 0.00000 -0.00751 -0.00753 0.31545 D5 -0.60859 -0.00016 0.00000 -0.01986 -0.01986 -0.62845 D6 2.92280 -0.00014 0.00000 -0.02224 -0.02222 2.90058 D7 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00007 D8 -2.09525 0.00005 0.00000 -0.00216 -0.00216 -2.09742 D9 2.17282 0.00004 0.00000 -0.00100 -0.00100 2.17183 D10 -2.17285 -0.00004 0.00000 0.00088 0.00087 -2.17198 D11 2.01510 0.00002 0.00000 -0.00123 -0.00123 2.01387 D12 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00007 D13 2.09523 -0.00005 0.00000 0.00204 0.00204 2.09726 D14 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D15 -2.01512 -0.00002 0.00000 0.00110 0.00110 -2.01402 D16 -1.12980 0.00040 0.00000 0.01304 0.01305 -1.11675 D17 -3.06596 -0.00013 0.00000 0.00234 0.00235 -3.06360 D18 0.62010 -0.00014 0.00000 0.00398 0.00397 0.62407 D19 1.62227 0.00037 0.00000 0.01512 0.01511 1.63739 D20 -0.31389 -0.00016 0.00000 0.00442 0.00442 -0.30946 D21 -2.91101 -0.00017 0.00000 0.00606 0.00604 -2.90497 D22 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00007 D23 2.09829 -0.00004 0.00000 -0.00004 -0.00004 2.09825 D24 -2.16809 -0.00008 0.00000 -0.00299 -0.00301 -2.17110 D25 2.16807 0.00008 0.00000 0.00286 0.00288 2.17094 D26 -2.01682 0.00005 0.00000 0.00288 0.00290 -2.01392 D27 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D28 -2.09831 0.00004 0.00000 -0.00009 -0.00009 -2.09840 D29 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D30 2.01680 -0.00005 0.00000 -0.00302 -0.00304 2.01376 D31 1.12980 -0.00040 0.00000 -0.01299 -0.01299 1.11681 D32 -1.62227 -0.00037 0.00000 -0.01507 -0.01506 -1.63733 D33 -0.62010 0.00014 0.00000 -0.00392 -0.00391 -0.62401 D34 2.91102 0.00017 0.00000 -0.00601 -0.00599 2.90503 D35 3.06596 0.00013 0.00000 -0.00228 -0.00230 3.06366 D36 0.31389 0.00016 0.00000 -0.00437 -0.00438 0.30951 D37 -1.12947 0.00048 0.00000 0.01125 0.01128 -1.11819 D38 0.60860 0.00016 0.00000 0.01991 0.01991 0.62852 D39 -3.07476 0.00027 0.00000 0.00518 0.00522 -3.06955 D40 1.62232 0.00046 0.00000 0.01364 0.01365 1.63597 D41 -2.92279 0.00014 0.00000 0.02230 0.02228 -2.90051 D42 -0.32298 0.00025 0.00000 0.00757 0.00759 -0.31539 Item Value Threshold Converged? Maximum Force 0.001842 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.028130 0.001800 NO RMS Displacement 0.009579 0.001200 NO Predicted change in Energy=-4.761623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085128 0.620756 -2.487295 2 6 0 -0.051523 1.153416 -1.736927 3 6 0 0.627805 0.397601 -0.798881 4 6 0 -0.859676 -0.066973 0.643639 5 6 0 -1.996703 0.545965 0.149529 6 6 0 -2.566913 0.158095 -1.050280 7 1 0 -1.632671 1.256606 -3.158139 8 1 0 -0.022197 2.223670 -1.625014 9 1 0 -2.217598 1.538058 0.504192 10 1 0 -2.551616 -0.883060 -1.315114 11 1 0 -3.410389 0.701600 -1.434066 12 1 0 -1.017793 -0.404183 -2.802478 13 1 0 1.375696 0.863992 -0.184644 14 1 0 0.803117 -0.642929 -1.001082 15 1 0 -0.729982 -1.121730 0.485557 16 1 0 -0.404070 0.308045 1.541378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383879 0.000000 3 C 2.415508 1.382994 0.000000 4 C 3.213495 2.794558 2.123509 0.000000 5 C 2.790950 2.776948 2.794554 1.382993 0.000000 6 C 2.115361 2.790938 3.213532 2.415508 1.383880 7 H 1.074309 2.128502 3.378422 4.099134 3.402675 8 H 2.107768 1.076489 2.107019 3.330946 3.140441 9 H 3.327601 3.140453 3.330910 2.107018 1.076489 10 H 2.405422 3.252019 3.466310 2.713922 2.120194 11 H 2.553951 3.402623 4.099132 3.378417 2.128497 12 H 1.074418 2.120187 2.713899 3.466185 3.251983 13 H 3.378909 2.128451 1.074314 2.559225 3.403805 14 H 2.714995 2.121022 1.074394 2.408675 3.252133 15 H 3.464136 3.252081 2.408678 1.074394 2.121015 16 H 4.097784 3.403854 2.559218 1.074314 2.128457 6 7 8 9 10 6 C 0.000000 7 H 2.553939 0.000000 8 H 3.327537 2.424730 0.000000 9 H 2.107772 3.719412 3.134225 0.000000 10 H 1.074418 2.969743 4.018180 3.046843 0.000000 11 H 1.074309 2.537861 3.719275 2.424717 1.806318 12 H 2.405437 1.806320 3.046842 4.018196 2.189563 13 H 4.097778 4.248069 2.424355 3.720299 4.444540 14 H 3.464269 3.767518 3.047594 4.018367 3.377945 15 H 2.714970 4.443855 4.018354 3.047593 2.572495 16 H 3.378915 4.949211 3.720414 2.424370 3.766992 11 12 13 14 15 11 H 0.000000 12 H 2.969819 0.000000 13 H 4.949145 3.766977 0.000000 14 H 4.443969 2.572496 1.806995 0.000000 15 H 3.767501 3.377704 2.970882 2.188547 0.000000 16 H 4.248070 4.444436 2.540825 2.970817 1.806995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057629 1.207816 -0.177579 2 6 0 1.388472 0.000129 0.411622 3 6 0 1.061808 -1.207689 -0.177562 4 6 0 -1.061701 -1.207756 -0.177631 5 6 0 -1.388476 -0.000001 0.411618 6 6 0 -1.057732 1.207748 -0.177513 7 1 0 1.268859 2.124125 0.341938 8 1 0 1.567103 0.000298 1.473186 9 1 0 -1.567123 0.000091 1.473180 10 1 0 -1.094860 1.285758 -1.248452 11 1 0 -1.269002 2.124003 0.342085 12 1 0 1.094703 1.285743 -1.248526 13 1 0 1.270483 -2.123943 0.343094 14 1 0 1.094362 -1.286753 -1.248549 15 1 0 -1.094185 -1.286737 -1.248625 16 1 0 -1.270343 -2.124067 0.342940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5293483 3.7953573 2.3914892 Standard basis: 3-21G (6D, 7F) There are 74 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 229.1195622347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.602734924 A.U. after 11 cycles Convg = 0.3523D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000899160 -0.000019845 -0.000533997 2 6 0.000403538 -0.000428882 0.001267119 3 6 0.000973451 0.001155775 -0.002733810 4 6 -0.002938263 -0.000066332 0.001059375 5 6 0.001344893 -0.000135216 0.000354300 6 6 -0.000485343 -0.000452278 0.000808124 7 1 0.000057327 0.000048212 0.000144195 8 1 -0.000045117 -0.000019581 0.000065222 9 1 0.000067482 0.000015685 -0.000044002 10 1 0.000267013 -0.000069721 -0.000137794 11 1 0.000122981 0.000068239 0.000080138 12 1 -0.000104842 -0.000185700 0.000221878 13 1 -0.000168887 0.000048642 -0.000086086 14 1 -0.000436741 -0.000105417 0.000125218 15 1 0.000143193 0.000075407 -0.000436376 16 1 -0.000099845 0.000071013 -0.000153504 ------------------------------------------------------------------- Cartesian Forces: Max 0.002938263 RMS 0.000741286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001837218 RMS 0.000370163 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 --- -0.20996 0.00602 0.01412 0.01569 0.02072 Eigenvalues --- 0.03355 0.04164 0.04949 0.05337 0.06080 Eigenvalues --- 0.06255 0.06489 0.06703 0.06731 0.07117 Eigenvalues --- 0.07875 0.08054 0.08218 0.08292 0.08700 Eigenvalues --- 0.09686 0.10184 0.14886 0.14912 0.16020 Eigenvalues --- 0.16227 0.19323 0.27549 0.36030 0.36030 Eigenvalues --- 0.36031 0.36058 0.36059 0.36059 0.36062 Eigenvalues --- 0.36171 0.36367 0.37754 0.39313 0.40474 Eigenvalues --- 0.41580 0.465461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.62428 -0.53185 0.18376 0.18375 -0.17922 R5 D36 D20 D3 D39 1 -0.17921 -0.14027 0.14025 0.12271 -0.12266 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.18375 0.00144 -0.20996 2 R2 -0.57876 -0.53185 0.00000 0.00602 3 R3 0.00419 -0.00161 0.00000 0.01412 4 R4 0.00348 -0.00398 0.00011 0.01569 5 R5 -0.06438 -0.17921 0.00000 0.02072 6 R6 0.00000 0.01891 0.00008 0.03355 7 R7 0.58082 0.62428 0.00000 0.04164 8 R8 -0.00416 -0.00340 0.00079 0.04949 9 R9 -0.00344 -0.00297 0.00000 0.05337 10 R10 -0.06436 -0.17922 0.00009 0.06080 11 R11 -0.00344 -0.00297 0.00000 0.06255 12 R12 -0.00415 -0.00341 0.00000 0.06489 13 R13 0.06458 0.18376 0.00000 0.06703 14 R14 0.00000 0.01893 0.00008 0.06731 15 R15 0.00348 -0.00398 0.00005 0.07117 16 R16 0.00420 -0.00161 0.00000 0.07875 17 A1 0.10737 0.09071 0.00009 0.08054 18 A2 -0.04746 -0.02826 -0.00008 0.08218 19 A3 -0.02213 -0.02683 0.00000 0.08292 20 A4 0.04674 -0.00128 0.00000 0.08700 21 A5 0.00968 0.02624 0.00009 0.09686 22 A6 -0.01941 -0.00787 0.00045 0.10184 23 A7 0.00015 -0.02192 0.00012 0.14886 24 A8 -0.00956 0.01672 0.00000 0.14912 25 A9 0.00968 0.01200 0.00000 0.16020 26 A10 -0.10888 -0.10295 0.00143 0.16227 27 A11 0.04689 0.04268 0.00000 0.19323 28 A12 0.02139 0.02643 -0.00025 0.27549 29 A13 -0.04644 -0.03332 0.00001 0.36030 30 A14 -0.00808 -0.00741 0.00000 0.36030 31 A15 0.01895 0.00753 0.00012 0.36031 32 A16 -0.10880 -0.10288 -0.00012 0.36058 33 A17 -0.00818 -0.00749 -0.00002 0.36059 34 A18 -0.04645 -0.03333 -0.00003 0.36059 35 A19 0.02137 0.02642 -0.00017 0.36062 36 A20 0.04692 0.04268 0.00012 0.36171 37 A21 0.01894 0.00753 0.00000 0.36367 38 A22 0.00012 -0.02197 0.00040 0.37754 39 A23 0.00969 0.01201 0.00000 0.39313 40 A24 -0.00956 0.01675 0.00091 0.40474 41 A25 0.10745 0.09079 0.00000 0.41580 42 A26 0.00958 0.02614 -0.00243 0.46546 43 A27 0.04673 -0.00128 0.000001000.00000 44 A28 -0.02215 -0.02681 0.000001000.00000 45 A29 -0.04742 -0.02827 0.000001000.00000 46 A30 -0.01942 -0.00787 0.000001000.00000 47 D1 0.05584 0.07412 0.000001000.00000 48 D2 0.05304 0.05145 0.000001000.00000 49 D3 0.16674 0.12271 0.000001000.00000 50 D4 0.16394 0.10005 0.000001000.00000 51 D5 -0.01228 -0.00213 0.000001000.00000 52 D6 -0.01508 -0.02480 0.000001000.00000 53 D7 -0.00003 -0.00001 0.000001000.00000 54 D8 0.00055 0.00344 0.000001000.00000 55 D9 0.01201 0.00547 0.000001000.00000 56 D10 -0.01200 -0.00548 0.000001000.00000 57 D11 -0.01142 -0.00202 0.000001000.00000 58 D12 0.00004 0.00001 0.000001000.00000 59 D13 -0.00058 -0.00347 0.000001000.00000 60 D14 0.00001 -0.00001 0.000001000.00000 61 D15 0.01146 0.00202 0.000001000.00000 62 D16 0.05277 0.02320 0.000001000.00000 63 D17 0.16465 0.11658 0.000001000.00000 64 D18 -0.01484 -0.03833 0.000001000.00000 65 D19 0.05151 0.04687 0.000001000.00000 66 D20 0.16339 0.14025 0.000001000.00000 67 D21 -0.01610 -0.01467 0.000001000.00000 68 D22 0.00003 0.00000 0.000001000.00000 69 D23 0.00068 0.00718 0.000001000.00000 70 D24 0.01230 0.00892 0.000001000.00000 71 D25 -0.01231 -0.00894 0.000001000.00000 72 D26 -0.01167 -0.00177 0.000001000.00000 73 D27 -0.00004 -0.00003 0.000001000.00000 74 D28 -0.00065 -0.00719 0.000001000.00000 75 D29 0.00000 -0.00001 0.000001000.00000 76 D30 0.01162 0.00173 0.000001000.00000 77 D31 -0.05292 -0.02330 0.000001000.00000 78 D32 -0.05162 -0.04693 0.000001000.00000 79 D33 0.01476 0.03829 0.000001000.00000 80 D34 0.01607 0.01466 0.000001000.00000 81 D35 -0.16475 -0.11664 0.000001000.00000 82 D36 -0.16344 -0.14027 0.000001000.00000 83 D37 -0.05568 -0.07402 0.000001000.00000 84 D38 0.01236 0.00217 0.000001000.00000 85 D39 -0.16664 -0.12266 0.000001000.00000 86 D40 -0.05293 -0.05139 0.000001000.00000 87 D41 0.01511 0.02479 0.000001000.00000 88 D42 -0.16388 -0.10003 0.000001000.00000 RFO step: Lambda0=9.888298941D-06 Lambda=-4.44265949D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00276509 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61515 -0.00036 0.00000 -0.00252 -0.00252 2.61264 R2 3.99745 0.00051 0.00000 0.01228 0.01228 4.00974 R3 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 R4 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R5 2.61348 -0.00184 0.00000 -0.00148 -0.00148 2.61200 R6 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R7 4.01285 0.00174 0.00000 0.00283 0.00283 4.01569 R8 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R9 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R10 2.61348 -0.00184 0.00000 -0.00149 -0.00149 2.61199 R11 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R12 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R13 2.61515 -0.00036 0.00000 -0.00251 -0.00251 2.61264 R14 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R15 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R16 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 A1 1.81216 0.00017 0.00000 -0.00133 -0.00133 1.81083 A2 2.08454 -0.00007 0.00000 -0.00015 -0.00015 2.08439 A3 2.07080 0.00003 0.00000 0.00144 0.00144 2.07224 A4 1.76872 -0.00010 0.00000 -0.00285 -0.00285 1.76587 A5 1.60534 -0.00018 0.00000 -0.00037 -0.00037 1.60497 A6 1.99695 0.00010 0.00000 0.00123 0.00123 1.99818 A7 2.12268 -0.00055 0.00000 -0.00379 -0.00379 2.11889 A8 2.04811 0.00029 0.00000 0.00186 0.00186 2.04997 A9 2.04817 0.00026 0.00000 0.00209 0.00209 2.05026 A10 1.80929 0.00007 0.00000 0.00044 0.00044 1.80973 A11 2.08576 -0.00003 0.00000 0.00007 0.00007 2.08583 A12 2.07348 0.00000 0.00000 -0.00037 -0.00037 2.07311 A13 1.76627 -0.00003 0.00000 -0.00096 -0.00096 1.76531 A14 1.60107 -0.00025 0.00000 -0.00145 -0.00144 1.59962 A15 1.99814 0.00014 0.00000 0.00132 0.00132 1.99946 A16 1.80929 0.00007 0.00000 0.00043 0.00043 1.80972 A17 1.60107 -0.00025 0.00000 -0.00143 -0.00143 1.59964 A18 1.76626 -0.00003 0.00000 -0.00097 -0.00097 1.76529 A19 2.07347 0.00000 0.00000 -0.00038 -0.00038 2.07309 A20 2.08577 -0.00003 0.00000 0.00008 0.00008 2.08585 A21 1.99814 0.00014 0.00000 0.00132 0.00132 1.99946 A22 2.12268 -0.00055 0.00000 -0.00379 -0.00379 2.11889 A23 2.04817 0.00026 0.00000 0.00209 0.00209 2.05025 A24 2.04811 0.00029 0.00000 0.00186 0.00187 2.04998 A25 1.81217 0.00017 0.00000 -0.00132 -0.00133 1.81084 A26 1.60533 -0.00018 0.00000 -0.00038 -0.00038 1.60495 A27 1.76873 -0.00010 0.00000 -0.00284 -0.00284 1.76589 A28 2.07081 0.00003 0.00000 0.00145 0.00144 2.07226 A29 2.08453 -0.00007 0.00000 -0.00015 -0.00016 2.08437 A30 1.99695 0.00010 0.00000 0.00123 0.00123 1.99818 D1 1.11827 0.00009 0.00000 0.00269 0.00268 1.12095 D2 -1.63589 0.00002 0.00000 0.00170 0.00170 -1.63419 D3 3.06960 0.00005 0.00000 -0.00188 -0.00188 3.06772 D4 0.31545 -0.00002 0.00000 -0.00287 -0.00287 0.31258 D5 -0.62845 0.00019 0.00000 0.00342 0.00342 -0.62503 D6 2.90058 0.00012 0.00000 0.00243 0.00244 2.90302 D7 -0.00007 0.00000 0.00000 -0.00005 -0.00005 -0.00012 D8 -2.09742 -0.00001 0.00000 -0.00120 -0.00120 -2.09862 D9 2.17183 -0.00006 0.00000 -0.00201 -0.00200 2.16983 D10 -2.17198 0.00006 0.00000 0.00190 0.00190 -2.17008 D11 2.01387 0.00005 0.00000 0.00075 0.00075 2.01461 D12 -0.00007 0.00000 0.00000 -0.00005 -0.00005 -0.00013 D13 2.09726 0.00001 0.00000 0.00110 0.00110 2.09836 D14 -0.00008 0.00000 0.00000 -0.00005 -0.00005 -0.00013 D15 -2.01402 -0.00005 0.00000 -0.00085 -0.00085 -2.01487 D16 -1.11675 -0.00003 0.00000 -0.00352 -0.00352 -1.12027 D17 -3.06360 -0.00003 0.00000 -0.00267 -0.00267 -3.06627 D18 0.62407 -0.00029 0.00000 -0.00510 -0.00510 0.61897 D19 1.63739 0.00004 0.00000 -0.00258 -0.00258 1.63481 D20 -0.30946 0.00004 0.00000 -0.00173 -0.00173 -0.31119 D21 -2.90497 -0.00022 0.00000 -0.00416 -0.00417 -2.90914 D22 -0.00007 0.00000 0.00000 -0.00005 -0.00005 -0.00012 D23 2.09825 -0.00006 0.00000 -0.00080 -0.00080 2.09745 D24 -2.17110 0.00002 0.00000 0.00010 0.00010 -2.17099 D25 2.17094 -0.00002 0.00000 -0.00020 -0.00020 2.17074 D26 -2.01392 -0.00008 0.00000 -0.00095 -0.00095 -2.01487 D27 -0.00008 0.00000 0.00000 -0.00005 -0.00005 -0.00013 D28 -2.09840 0.00006 0.00000 0.00069 0.00069 -2.09771 D29 -0.00008 0.00000 0.00000 -0.00005 -0.00005 -0.00014 D30 2.01376 0.00008 0.00000 0.00085 0.00085 2.01461 D31 1.11681 0.00003 0.00000 0.00357 0.00357 1.12038 D32 -1.63733 -0.00004 0.00000 0.00263 0.00263 -1.63470 D33 -0.62401 0.00029 0.00000 0.00515 0.00515 -0.61887 D34 2.90503 0.00022 0.00000 0.00421 0.00421 2.90923 D35 3.06366 0.00003 0.00000 0.00270 0.00270 3.06636 D36 0.30951 -0.00004 0.00000 0.00176 0.00176 0.31128 D37 -1.11819 -0.00009 0.00000 -0.00265 -0.00264 -1.12083 D38 0.62852 -0.00019 0.00000 -0.00339 -0.00339 0.62513 D39 -3.06955 -0.00005 0.00000 0.00191 0.00192 -3.06763 D40 1.63597 -0.00002 0.00000 -0.00166 -0.00166 1.63431 D41 -2.90051 -0.00012 0.00000 -0.00240 -0.00240 -2.90291 D42 -0.31539 0.00002 0.00000 0.00290 0.00290 -0.31248 Item Value Threshold Converged? Maximum Force 0.001837 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.009446 0.001800 NO RMS Displacement 0.002767 0.001200 NO Predicted change in Energy=-1.727976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081059 0.620522 -2.487954 2 6 0 -0.050872 1.155772 -1.737181 3 6 0 0.626934 0.398033 -0.800747 4 6 0 -0.861601 -0.066914 0.642774 5 6 0 -1.997644 0.547819 0.150837 6 6 0 -2.567408 0.156483 -1.046522 7 1 0 -1.631233 1.255305 -3.157419 8 1 0 -0.023127 2.226090 -1.624251 9 1 0 -2.217587 1.540753 0.504122 10 1 0 -2.550672 -0.885013 -1.310535 11 1 0 -3.409264 0.700296 -1.433009 12 1 0 -1.012794 -0.404941 -2.801742 13 1 0 1.374931 0.862411 -0.185477 14 1 0 0.799087 -0.642843 -1.004071 15 1 0 -0.732947 -1.121342 0.481432 16 1 0 -0.404387 0.306497 1.540117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382547 0.000000 3 C 2.411101 1.382208 0.000000 4 C 3.212817 2.795788 2.125009 0.000000 5 C 2.794393 2.779234 2.795775 1.382206 0.000000 6 C 2.121861 2.794377 3.212876 2.411101 1.382550 7 H 1.074162 2.127092 3.374632 4.096592 3.402845 8 H 2.107855 1.076617 2.107732 3.331713 3.141059 9 H 3.330321 3.141067 3.331635 2.107728 1.076617 10 H 2.410957 3.255124 3.464574 2.708812 2.120014 11 H 2.557306 3.402760 4.096585 3.374622 2.127084 12 H 1.074569 2.120002 2.708774 3.464363 3.255059 13 H 3.375174 2.127619 1.074107 2.559633 3.403871 14 H 2.707942 2.120117 1.074430 2.408667 3.251645 15 H 3.460134 3.251572 2.408684 1.074430 2.120105 16 H 4.096566 3.403958 2.559618 1.074106 2.127628 6 7 8 9 10 6 C 0.000000 7 H 2.557288 0.000000 8 H 3.330227 2.424672 0.000000 9 H 2.107860 3.719163 3.132940 0.000000 10 H 1.074569 2.972761 4.020680 3.047666 0.000000 11 H 1.074162 2.538311 3.718944 2.424652 1.807038 12 H 2.410979 1.807039 3.047664 4.020695 2.195276 13 H 4.096557 4.245448 2.425749 3.720468 4.441803 14 H 3.460349 3.761161 3.048186 4.017843 3.372455 15 H 2.707901 4.438086 4.017841 3.048183 2.563420 16 H 3.375184 4.946942 3.720675 2.425772 3.761975 11 12 13 14 15 11 H 0.000000 12 H 2.972886 0.000000 13 H 4.946831 3.761949 0.000000 14 H 4.438269 2.563422 1.807618 0.000000 15 H 3.761132 3.372058 2.970387 2.186964 0.000000 16 H 4.245449 4.441626 2.540215 2.970268 1.807619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060854 1.205558 -0.178327 2 6 0 1.389617 0.000097 0.413463 3 6 0 1.062582 -1.205543 -0.178128 4 6 0 -1.062428 -1.205637 -0.178242 5 6 0 -1.389618 -0.000098 0.413462 6 6 0 -1.061006 1.205463 -0.178215 7 1 0 1.269055 2.122532 0.340938 8 1 0 1.566464 0.000399 1.475456 9 1 0 -1.566476 0.000077 1.475453 10 1 0 -1.097762 1.282134 -1.249415 11 1 0 -1.269256 2.122348 0.341187 12 1 0 1.097514 1.282089 -1.249541 13 1 0 1.270206 -2.122916 0.340545 14 1 0 1.093610 -1.281330 -1.249432 15 1 0 -1.093354 -1.281282 -1.249559 16 1 0 -1.270008 -2.123100 0.340291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398754 3.7854032 2.3919435 Standard basis: 3-21G (6D, 7F) There are 74 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 229.1417423363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.602754899 A.U. after 10 cycles Convg = 0.5333D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234797 0.000297104 -0.001262652 2 6 -0.000118299 -0.000438713 0.001118393 3 6 0.001332896 0.000774985 -0.001286823 4 6 -0.001437847 -0.000091010 0.001400042 5 6 0.001195890 -0.000028309 -0.000157007 6 6 -0.001287933 -0.000178098 0.000213838 7 1 -0.000045880 -0.000043995 -0.000043947 8 1 0.000023881 -0.000188756 0.000001843 9 1 0.000060121 -0.000177254 -0.000033535 10 1 0.000377944 0.000126618 -0.000174179 11 1 -0.000030130 -0.000039887 -0.000059966 12 1 -0.000197667 -0.000052850 0.000382546 13 1 0.000023401 -0.000037977 0.000024308 14 1 -0.000216958 0.000014024 0.000061436 15 1 0.000050262 0.000097048 -0.000196257 16 1 0.000035521 -0.000032927 0.000011960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437847 RMS 0.000559466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001158351 RMS 0.000214725 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 --- -0.19016 0.00378 0.00607 0.01414 0.02072 Eigenvalues --- 0.02226 0.03824 0.04172 0.05335 0.06258 Eigenvalues --- 0.06426 0.06485 0.06693 0.06737 0.07250 Eigenvalues --- 0.07879 0.07948 0.08260 0.08292 0.08696 Eigenvalues --- 0.09665 0.10095 0.14875 0.14907 0.15481 Eigenvalues --- 0.16013 0.19293 0.28036 0.36029 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36069 Eigenvalues --- 0.36201 0.36367 0.37948 0.39327 0.39898 Eigenvalues --- 0.41570 0.463381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.66660 -0.47604 -0.18518 -0.18513 0.17045 R1 D20 D36 D3 D39 1 0.17042 0.13633 -0.13586 0.10558 -0.10507 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.17042 0.00090 -0.19016 2 R2 -0.57921 -0.47604 0.00074 0.00378 3 R3 0.00418 -0.00332 0.00012 0.00607 4 R4 0.00347 -0.00208 0.00000 0.01414 5 R5 -0.06448 -0.18513 0.00000 0.02072 6 R6 0.00000 0.02331 -0.00033 0.02226 7 R7 0.57996 0.66660 0.00007 0.03824 8 R8 -0.00417 -0.00568 0.00000 0.04172 9 R9 -0.00345 -0.00287 0.00000 0.05335 10 R10 -0.06446 -0.18518 0.00000 0.06258 11 R11 -0.00345 -0.00287 -0.00012 0.06426 12 R12 -0.00416 -0.00568 0.00000 0.06485 13 R13 0.06456 0.17045 0.00000 0.06693 14 R14 0.00000 0.02332 0.00000 0.06737 15 R15 0.00347 -0.00208 0.00012 0.07250 16 R16 0.00418 -0.00333 0.00000 0.07879 17 A1 0.10786 0.08969 0.00013 0.07948 18 A2 -0.04704 -0.03904 0.00018 0.08260 19 A3 -0.02190 -0.01554 0.00000 0.08292 20 A4 0.04652 -0.02208 0.00000 0.08696 21 A5 0.00933 0.03859 -0.00011 0.09665 22 A6 -0.01921 -0.00163 0.00008 0.10095 23 A7 0.00006 -0.04800 0.00005 0.14875 24 A8 -0.00970 0.02834 0.00000 0.14907 25 A9 0.00974 0.02834 0.00034 0.15481 26 A10 -0.10846 -0.10213 0.00000 0.16013 27 A11 0.04675 0.04332 0.00000 0.19293 28 A12 0.02128 0.02884 0.00117 0.28036 29 A13 -0.04628 -0.03598 0.00002 0.36029 30 A14 -0.00871 -0.03066 0.00000 0.36030 31 A15 0.01884 0.01704 0.00001 0.36030 32 A16 -0.10839 -0.10215 -0.00002 0.36056 33 A17 -0.00881 -0.03063 0.00000 0.36059 34 A18 -0.04629 -0.03606 0.00000 0.36059 35 A19 0.02126 0.02877 0.00001 0.36069 36 A20 0.04679 0.04340 -0.00009 0.36201 37 A21 0.01883 0.01706 0.00000 0.36367 38 A22 0.00002 -0.04806 -0.00064 0.37948 39 A23 0.00975 0.02831 0.00000 0.39327 40 A24 -0.00969 0.02841 -0.00074 0.39898 41 A25 0.10794 0.08982 0.00000 0.41570 42 A26 0.00923 0.03840 0.00012 0.46338 43 A27 0.04651 -0.02201 0.000001000.00000 44 A28 -0.02192 -0.01546 0.000001000.00000 45 A29 -0.04700 -0.03913 0.000001000.00000 46 A30 -0.01922 -0.00163 0.000001000.00000 47 D1 0.05526 0.08902 0.000001000.00000 48 D2 0.05291 0.05705 0.000001000.00000 49 D3 0.16624 0.10558 0.000001000.00000 50 D4 0.16389 0.07361 0.000001000.00000 51 D5 -0.01300 -0.00541 0.000001000.00000 52 D6 -0.01535 -0.03738 0.000001000.00000 53 D7 -0.00003 -0.00063 0.000001000.00000 54 D8 0.00042 -0.01248 0.000001000.00000 55 D9 0.01188 -0.01692 0.000001000.00000 56 D10 -0.01187 0.01565 0.000001000.00000 57 D11 -0.01142 0.00381 0.000001000.00000 58 D12 0.00004 -0.00064 0.000001000.00000 59 D13 -0.00045 0.01117 0.000001000.00000 60 D14 0.00000 -0.00068 0.000001000.00000 61 D15 0.01146 -0.00512 0.000001000.00000 62 D16 0.05403 0.00856 0.000001000.00000 63 D17 0.16548 0.10436 0.000001000.00000 64 D18 -0.01402 -0.07926 0.000001000.00000 65 D19 0.05227 0.04053 0.000001000.00000 66 D20 0.16371 0.13633 0.000001000.00000 67 D21 -0.01578 -0.04729 0.000001000.00000 68 D22 0.00003 -0.00062 0.000001000.00000 69 D23 0.00063 0.00239 0.000001000.00000 70 D24 0.01211 0.00828 0.000001000.00000 71 D25 -0.01212 -0.00958 0.000001000.00000 72 D26 -0.01152 -0.00657 0.000001000.00000 73 D27 -0.00004 -0.00068 0.000001000.00000 74 D28 -0.00060 -0.00371 0.000001000.00000 75 D29 0.00000 -0.00069 0.000001000.00000 76 D30 0.01148 0.00519 0.000001000.00000 77 D31 -0.05418 -0.00804 0.000001000.00000 78 D32 -0.05238 -0.03999 0.000001000.00000 79 D33 0.01395 0.07977 0.000001000.00000 80 D34 0.01575 0.04782 0.000001000.00000 81 D35 -0.16557 -0.10391 0.000001000.00000 82 D36 -0.16376 -0.13586 0.000001000.00000 83 D37 -0.05511 -0.08836 0.000001000.00000 84 D38 0.01308 0.00595 0.000001000.00000 85 D39 -0.16615 -0.10507 0.000001000.00000 86 D40 -0.05280 -0.05644 0.000001000.00000 87 D41 0.01538 0.03788 0.000001000.00000 88 D42 -0.16384 -0.07314 0.000001000.00000 RFO step: Lambda0=4.241553138D-06 Lambda=-1.57687710D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01538253 RMS(Int)= 0.00028604 Iteration 2 RMS(Cart)= 0.00032257 RMS(Int)= 0.00017183 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61264 0.00051 0.00000 0.00032 0.00032 2.61295 R2 4.00974 0.00032 0.00000 0.05812 0.05811 4.06785 R3 2.02987 0.00002 0.00000 -0.00018 -0.00018 2.02969 R4 2.03064 -0.00007 0.00000 -0.00132 -0.00132 2.02932 R5 2.61200 -0.00039 0.00000 0.00500 0.00500 2.61699 R6 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03363 R7 4.01569 0.00116 0.00000 0.03080 0.03081 4.04649 R8 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R9 2.03038 -0.00006 0.00000 -0.00044 -0.00044 2.02994 R10 2.61199 -0.00039 0.00000 0.00491 0.00491 2.61690 R11 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R12 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R13 2.61264 0.00051 0.00000 0.00040 0.00040 2.61304 R14 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03363 R15 2.03064 -0.00007 0.00000 -0.00132 -0.00132 2.02932 R16 2.02987 0.00002 0.00000 -0.00018 -0.00018 2.02969 A1 1.81083 -0.00013 0.00000 -0.01938 -0.01950 1.79133 A2 2.08439 0.00010 0.00000 0.00823 0.00754 2.09193 A3 2.07224 0.00001 0.00000 0.01060 0.01015 2.08239 A4 1.76587 0.00003 0.00000 -0.02389 -0.02380 1.74207 A5 1.60497 -0.00019 0.00000 -0.01147 -0.01131 1.59367 A6 1.99818 0.00003 0.00000 0.01056 0.01001 2.00820 A7 2.11889 0.00055 0.00000 0.00247 0.00239 2.12128 A8 2.04997 -0.00023 0.00000 -0.00017 -0.00016 2.04981 A9 2.05026 -0.00026 0.00000 0.00043 0.00045 2.05071 A10 1.80973 -0.00021 0.00000 -0.01418 -0.01429 1.79544 A11 2.08583 0.00010 0.00000 0.01031 0.01017 2.09600 A12 2.07311 -0.00002 0.00000 -0.00242 -0.00258 2.07053 A13 1.76531 0.00009 0.00000 -0.00868 -0.00855 1.75676 A14 1.59962 -0.00006 0.00000 -0.00561 -0.00563 1.59399 A15 1.99946 0.00001 0.00000 0.00696 0.00685 2.00631 A16 1.80972 -0.00021 0.00000 -0.01444 -0.01456 1.79516 A17 1.59964 -0.00006 0.00000 -0.00520 -0.00522 1.59442 A18 1.76529 0.00009 0.00000 -0.00899 -0.00886 1.75643 A19 2.07309 -0.00002 0.00000 -0.00270 -0.00286 2.07024 A20 2.08585 0.00010 0.00000 0.01063 0.01049 2.09634 A21 1.99946 0.00001 0.00000 0.00700 0.00689 2.00635 A22 2.11889 0.00055 0.00000 0.00246 0.00238 2.12127 A23 2.05025 -0.00026 0.00000 0.00032 0.00034 2.05059 A24 2.04998 -0.00023 0.00000 -0.00006 -0.00004 2.04993 A25 1.81084 -0.00013 0.00000 -0.01915 -0.01926 1.79158 A26 1.60495 -0.00019 0.00000 -0.01186 -0.01170 1.59325 A27 1.76589 0.00003 0.00000 -0.02358 -0.02350 1.74239 A28 2.07226 0.00001 0.00000 0.01087 0.01042 2.08268 A29 2.08437 0.00010 0.00000 0.00792 0.00723 2.09160 A30 1.99818 0.00003 0.00000 0.01052 0.00998 2.00816 D1 1.12095 0.00006 0.00000 0.03377 0.03373 1.15468 D2 -1.63419 -0.00008 0.00000 0.02582 0.02581 -1.60837 D3 3.06772 0.00006 0.00000 -0.00565 -0.00584 3.06187 D4 0.31258 -0.00008 0.00000 -0.01359 -0.01376 0.29882 D5 -0.62503 0.00035 0.00000 0.05541 0.05557 -0.56946 D6 2.90302 0.00022 0.00000 0.04746 0.04765 2.95067 D7 -0.00012 0.00000 0.00000 -0.00257 -0.00256 -0.00268 D8 -2.09862 0.00007 0.00000 -0.00685 -0.00676 -2.10538 D9 2.16983 0.00008 0.00000 -0.01176 -0.01160 2.15823 D10 -2.17008 -0.00008 0.00000 0.00650 0.00634 -2.16373 D11 2.01461 -0.00001 0.00000 0.00223 0.00214 2.01675 D12 -0.00013 0.00000 0.00000 -0.00269 -0.00270 -0.00282 D13 2.09836 -0.00007 0.00000 0.00150 0.00142 2.09979 D14 -0.00013 0.00000 0.00000 -0.00278 -0.00278 -0.00291 D15 -2.01487 0.00001 0.00000 -0.00769 -0.00761 -2.02249 D16 -1.12027 -0.00002 0.00000 -0.03380 -0.03378 -1.15406 D17 -3.06627 -0.00003 0.00000 -0.01798 -0.01788 -3.08414 D18 0.61897 -0.00022 0.00000 -0.04979 -0.04979 0.56918 D19 1.63481 0.00012 0.00000 -0.02597 -0.02599 1.60881 D20 -0.31119 0.00011 0.00000 -0.01016 -0.01009 -0.32128 D21 -2.90914 -0.00008 0.00000 -0.04196 -0.04200 -2.95113 D22 -0.00012 0.00000 0.00000 -0.00261 -0.00260 -0.00273 D23 2.09745 -0.00008 0.00000 -0.00951 -0.00950 2.08795 D24 -2.17099 -0.00006 0.00000 -0.00465 -0.00469 -2.17569 D25 2.17074 0.00006 0.00000 -0.00068 -0.00064 2.17010 D26 -2.01487 -0.00001 0.00000 -0.00758 -0.00753 -2.02241 D27 -0.00013 0.00000 0.00000 -0.00272 -0.00273 -0.00286 D28 -2.09771 0.00008 0.00000 0.00408 0.00408 -2.09363 D29 -0.00014 0.00000 0.00000 -0.00282 -0.00282 -0.00296 D30 2.01461 0.00001 0.00000 0.00204 0.00199 2.01660 D31 1.12038 0.00002 0.00000 0.03632 0.03631 1.15670 D32 -1.63470 -0.00012 0.00000 0.02849 0.02852 -1.60618 D33 -0.61887 0.00022 0.00000 0.05207 0.05208 -0.56679 D34 2.90923 0.00008 0.00000 0.04425 0.04429 2.95352 D35 3.06636 0.00003 0.00000 0.02008 0.01998 3.08634 D36 0.31128 -0.00011 0.00000 0.01226 0.01218 0.32346 D37 -1.12083 -0.00006 0.00000 -0.03136 -0.03131 -1.15214 D38 0.62513 -0.00036 0.00000 -0.05322 -0.05338 0.57175 D39 -3.06763 -0.00006 0.00000 0.00766 0.00786 -3.05977 D40 1.63431 0.00008 0.00000 -0.02345 -0.02344 1.61087 D41 -2.90291 -0.00022 0.00000 -0.04532 -0.04551 -2.94842 D42 -0.31248 0.00008 0.00000 0.01556 0.01573 -0.29676 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.063962 0.001800 NO RMS Displacement 0.015380 0.001200 NO Predicted change in Energy=-8.172923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070008 0.617756 -2.499853 2 6 0 -0.059417 1.161424 -1.728469 3 6 0 0.635380 0.400061 -0.803590 4 6 0 -0.864806 -0.070776 0.650016 5 6 0 -1.990742 0.558081 0.145549 6 6 0 -2.578571 0.149410 -1.037446 7 1 0 -1.640460 1.248678 -3.155703 8 1 0 -0.056974 2.229288 -1.595201 9 1 0 -2.189353 1.562405 0.477188 10 1 0 -2.551432 -0.889785 -1.306763 11 1 0 -3.404990 0.702958 -1.442707 12 1 0 -1.006534 -0.411332 -2.800097 13 1 0 1.379840 0.858114 -0.179443 14 1 0 0.796553 -0.641467 -1.011309 15 1 0 -0.741086 -1.123240 0.474170 16 1 0 -0.397043 0.297353 1.544034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382715 0.000000 3 C 2.415171 1.384854 0.000000 4 C 3.230767 2.797170 2.141312 0.000000 5 C 2.801688 2.757894 2.796847 1.384803 0.000000 6 C 2.152612 2.801396 3.232182 2.415161 1.382762 7 H 1.074066 2.131738 3.381130 4.101963 3.390854 8 H 2.107526 1.076150 2.109993 3.314195 3.092345 9 H 3.317840 3.092302 3.312183 2.109876 1.076150 10 H 2.427088 3.255062 3.474573 2.710067 2.126005 11 H 2.564558 3.388910 4.101806 3.380930 2.131583 12 H 1.073871 2.125789 2.709296 3.469776 3.253499 13 H 3.382873 2.136104 1.074054 2.566959 3.399480 14 H 2.699158 2.120712 1.074199 2.417810 3.247498 15 H 3.461801 3.245918 2.418218 1.074201 2.120488 16 H 4.112001 3.401453 2.566668 1.074053 2.136262 6 7 8 9 10 6 C 0.000000 7 H 2.564265 0.000000 8 H 3.315936 2.429854 0.000000 9 H 2.107644 3.687493 3.047387 0.000000 10 H 1.073869 2.970097 4.004264 3.053984 0.000000 11 H 1.074067 2.519074 3.682682 2.429489 1.812146 12 H 2.427483 1.812168 3.053901 4.004410 2.201290 13 H 4.111867 4.258272 2.439041 3.696800 4.447572 14 H 3.466646 3.756342 3.051339 3.998539 3.370157 15 H 2.698328 4.428414 3.998718 3.051259 2.550211 16 H 3.383045 4.953648 3.701731 2.439445 3.765332 11 12 13 14 15 11 H 0.000000 12 H 2.972666 0.000000 13 H 4.951213 3.764851 0.000000 14 H 4.432443 2.550264 1.811345 0.000000 15 H 3.755769 3.361265 2.975114 2.191595 0.000000 16 H 4.258272 4.443556 2.538136 2.972512 1.811370 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074367 1.208177 -0.183599 2 6 0 1.378952 0.002578 0.421100 3 6 0 1.072583 -1.206989 -0.179653 4 6 0 -1.068726 -1.209467 -0.182208 5 6 0 -1.378938 -0.002222 0.421120 6 6 0 -1.078242 1.205674 -0.181044 7 1 0 1.256971 2.129198 0.337933 8 1 0 1.523726 0.005142 1.487464 9 1 0 -1.523652 -0.002526 1.487496 10 1 0 -1.103716 1.280262 -1.252016 11 1 0 -1.262093 2.124740 0.343492 12 1 0 1.097572 1.279705 -1.254834 13 1 0 1.271623 -2.129047 0.333947 14 1 0 1.098846 -1.270557 -1.251649 15 1 0 -1.092747 -1.269924 -1.254438 16 1 0 -1.266503 -2.133503 0.328313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161339 3.7710524 2.3865615 Standard basis: 3-21G (6D, 7F) There are 74 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 228.7977316997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.602540270 A.U. after 11 cycles Convg = 0.6728D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001776584 0.002890690 0.002961755 2 6 0.000150070 -0.003653533 -0.002144754 3 6 -0.003669525 0.000771162 0.000169566 4 6 -0.000163715 0.001883026 -0.003223793 5 6 -0.000929715 -0.003985342 -0.001113268 6 6 0.001996250 0.002949094 0.002756965 7 1 0.000959884 -0.000221394 -0.000443992 8 1 0.000790733 0.000080178 -0.000763177 9 1 -0.000742827 -0.000396677 0.000712370 10 1 -0.000373796 -0.000147121 0.000690855 11 1 -0.000366663 -0.000650753 0.000824333 12 1 0.000699925 0.000186739 -0.000378521 13 1 -0.000133810 0.000231134 -0.000667601 14 1 0.001199663 0.000265183 -0.000460277 15 1 -0.000499413 -0.000282180 0.001213263 16 1 -0.000693645 0.000079795 -0.000133725 ------------------------------------------------------------------- Cartesian Forces: Max 0.003985342 RMS 0.001549639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004311483 RMS 0.000928817 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 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17615 0.00543 0.01447 0.01478 0.01763 Eigenvalues --- 0.02069 0.04121 0.04695 0.05299 0.06276 Eigenvalues --- 0.06420 0.06490 0.06611 0.06695 0.07027 Eigenvalues --- 0.07915 0.08033 0.08151 0.08261 0.08666 Eigenvalues --- 0.09494 0.09879 0.14896 0.14944 0.15015 Eigenvalues --- 0.15760 0.19170 0.26232 0.36024 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36093 Eigenvalues --- 0.36222 0.36367 0.37549 0.39314 0.39862 Eigenvalues --- 0.41548 0.475471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.67114 -0.47956 -0.18622 -0.18607 0.16785 R1 D20 D36 D17 D35 1 0.16777 0.13905 -0.13581 0.10861 -0.10536 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06442 0.16777 -0.00179 -0.17615 2 R2 -0.58109 -0.47956 0.00002 0.00543 3 R3 0.00412 -0.00266 -0.00001 0.01447 4 R4 0.00341 -0.00068 -0.00118 0.01478 5 R5 -0.06494 -0.18607 -0.00182 0.01763 6 R6 0.00000 0.02223 0.00000 0.02069 7 R7 0.57692 0.67114 0.00000 0.04121 8 R8 -0.00422 -0.00526 -0.00028 0.04695 9 R9 -0.00350 -0.00316 -0.00002 0.05299 10 R10 -0.06489 -0.18622 0.00005 0.06276 11 R11 -0.00351 -0.00318 -0.00001 0.06420 12 R12 -0.00422 -0.00525 -0.00008 0.06490 13 R13 0.06447 0.16785 -0.00008 0.06611 14 R14 -0.00001 0.02224 0.00095 0.06695 15 R15 0.00341 -0.00066 0.00137 0.07027 16 R16 0.00413 -0.00268 0.00000 0.07915 17 A1 0.10943 0.09781 -0.00017 0.08033 18 A2 -0.04256 -0.04363 -0.00080 0.08151 19 A3 -0.01851 -0.00922 -0.00001 0.08261 20 A4 0.04545 -0.02361 0.00000 0.08666 21 A5 0.00711 0.03806 0.00056 0.09494 22 A6 -0.01667 -0.00009 0.00076 0.09879 23 A7 -0.00021 -0.03991 0.00179 0.14896 24 A8 -0.01028 0.02321 0.00007 0.14944 25 A9 0.00994 0.02510 0.00206 0.15015 26 A10 -0.10639 -0.09674 0.00000 0.15760 27 A11 0.04451 0.04034 0.00001 0.19170 28 A12 0.01951 0.02585 0.00091 0.26232 29 A13 -0.04559 -0.02169 0.00000 0.36024 30 A14 -0.01104 -0.04642 0.00000 0.36030 31 A15 0.01762 0.01551 0.00000 0.36030 32 A16 -0.10633 -0.09712 -0.00001 0.36056 33 A17 -0.01112 -0.04594 0.00000 0.36059 34 A18 -0.04561 -0.02205 0.00000 0.36059 35 A19 0.01941 0.02542 -0.00054 0.36093 36 A20 0.04460 0.04081 -0.00022 0.36222 37 A21 0.01761 0.01557 0.00000 0.36367 38 A22 -0.00056 -0.04026 -0.00026 0.37549 39 A23 0.01011 0.02502 0.00000 0.39314 40 A24 -0.01012 0.02361 0.00040 0.39862 41 A25 0.10950 0.09820 -0.00001 0.41548 42 A26 0.00703 0.03745 -0.00740 0.47547 43 A27 0.04543 -0.02321 0.000001000.00000 44 A28 -0.01861 -0.00893 0.000001000.00000 45 A29 -0.04247 -0.04396 0.000001000.00000 46 A30 -0.01668 -0.00015 0.000001000.00000 47 D1 0.05227 0.07138 0.000001000.00000 48 D2 0.05183 0.04055 0.000001000.00000 49 D3 0.16480 0.09029 0.000001000.00000 50 D4 0.16437 0.05946 0.000001000.00000 51 D5 -0.01635 -0.02995 0.000001000.00000 52 D6 -0.01678 -0.06077 0.000001000.00000 53 D7 -0.00015 -0.00409 0.000001000.00000 54 D8 -0.00009 -0.02060 0.000001000.00000 55 D9 0.01058 -0.02555 0.000001000.00000 56 D10 -0.01069 0.01733 0.000001000.00000 57 D11 -0.01063 0.00082 0.000001000.00000 58 D12 0.00004 -0.00413 0.000001000.00000 59 D13 -0.00007 0.01226 0.000001000.00000 60 D14 -0.00001 -0.00426 0.000001000.00000 61 D15 0.01066 -0.00920 0.000001000.00000 62 D16 0.05819 0.03205 0.000001000.00000 63 D17 0.16937 0.10861 0.000001000.00000 64 D18 -0.01121 -0.07151 0.000001000.00000 65 D19 0.05445 0.06249 0.000001000.00000 66 D20 0.16562 0.13905 0.000001000.00000 67 D21 -0.01496 -0.04106 0.000001000.00000 68 D22 0.00012 -0.00393 0.000001000.00000 69 D23 0.00041 -0.00558 0.000001000.00000 70 D24 0.01069 -0.00231 0.000001000.00000 71 D25 -0.01063 -0.00582 0.000001000.00000 72 D26 -0.01034 -0.00747 0.000001000.00000 73 D27 -0.00006 -0.00420 0.000001000.00000 74 D28 -0.00031 -0.00267 0.000001000.00000 75 D29 -0.00002 -0.00432 0.000001000.00000 76 D30 0.01025 -0.00105 0.000001000.00000 77 D31 -0.05829 -0.02826 0.000001000.00000 78 D32 -0.05452 -0.05871 0.000001000.00000 79 D33 0.01117 0.07506 0.000001000.00000 80 D34 0.01494 0.04461 0.000001000.00000 81 D35 -0.16943 -0.10536 0.000001000.00000 82 D36 -0.16567 -0.13581 0.000001000.00000 83 D37 -0.05216 -0.06761 0.000001000.00000 84 D38 0.01640 0.03335 0.000001000.00000 85 D39 -0.16472 -0.08710 0.000001000.00000 86 D40 -0.05174 -0.03687 0.000001000.00000 87 D41 0.01682 0.06408 0.000001000.00000 88 D42 -0.16430 -0.05637 0.000001000.00000 RFO step: Lambda0=1.824653228D-05 Lambda=-5.01870550D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01297537 RMS(Int)= 0.00015637 Iteration 2 RMS(Cart)= 0.00017332 RMS(Int)= 0.00007233 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61295 -0.00431 0.00000 -0.00353 -0.00353 2.60942 R2 4.06785 0.00237 0.00000 -0.02526 -0.02526 4.04259 R3 2.02969 -0.00037 0.00000 -0.00024 -0.00024 2.02945 R4 2.02932 -0.00003 0.00000 0.00073 0.00073 2.03005 R5 2.61699 -0.00261 0.00000 -0.00629 -0.00629 2.61071 R6 2.03363 -0.00001 0.00000 0.00074 0.00074 2.03437 R7 4.04649 0.00017 0.00000 -0.01066 -0.01066 4.03583 R8 2.02967 -0.00038 0.00000 -0.00032 -0.00032 2.02934 R9 2.02994 0.00001 0.00000 0.00041 0.00041 2.03036 R10 2.61690 -0.00261 0.00000 -0.00637 -0.00637 2.61053 R11 2.02995 0.00002 0.00000 0.00043 0.00043 2.03037 R12 2.02967 -0.00039 0.00000 -0.00033 -0.00033 2.02933 R13 2.61304 -0.00430 0.00000 -0.00345 -0.00345 2.60959 R14 2.03363 -0.00001 0.00000 0.00074 0.00074 2.03437 R15 2.02932 -0.00004 0.00000 0.00072 0.00072 2.03004 R16 2.02969 -0.00036 0.00000 -0.00023 -0.00023 2.02946 A1 1.79133 0.00034 0.00000 0.01204 0.01197 1.80330 A2 2.09193 -0.00020 0.00000 -0.00502 -0.00529 2.08665 A3 2.08239 -0.00038 0.00000 -0.00611 -0.00628 2.07611 A4 1.74207 0.00095 0.00000 0.01498 0.01503 1.75709 A5 1.59367 -0.00016 0.00000 0.00723 0.00729 1.60096 A6 2.00820 0.00004 0.00000 -0.00517 -0.00539 2.00280 A7 2.12128 -0.00018 0.00000 0.00006 0.00002 2.12130 A8 2.04981 0.00000 0.00000 0.00021 0.00022 2.05004 A9 2.05071 0.00008 0.00000 0.00068 0.00069 2.05140 A10 1.79544 0.00063 0.00000 0.00964 0.00957 1.80501 A11 2.09600 -0.00065 0.00000 -0.00836 -0.00845 2.08754 A12 2.07053 0.00012 0.00000 0.00259 0.00252 2.07305 A13 1.75676 0.00052 0.00000 0.00948 0.00955 1.76631 A14 1.59399 0.00002 0.00000 0.00202 0.00202 1.59601 A15 2.00631 -0.00004 0.00000 -0.00460 -0.00467 2.00164 A16 1.79516 0.00063 0.00000 0.00942 0.00936 1.80452 A17 1.59442 0.00003 0.00000 0.00237 0.00236 1.59678 A18 1.75643 0.00051 0.00000 0.00916 0.00923 1.76566 A19 2.07024 0.00011 0.00000 0.00230 0.00223 2.07247 A20 2.09634 -0.00064 0.00000 -0.00802 -0.00811 2.08823 A21 2.00635 -0.00004 0.00000 -0.00457 -0.00464 2.00171 A22 2.12127 -0.00018 0.00000 0.00004 0.00000 2.12127 A23 2.05059 0.00010 0.00000 0.00065 0.00067 2.05126 A24 2.04993 -0.00002 0.00000 0.00024 0.00026 2.05019 A25 1.79158 0.00034 0.00000 0.01226 0.01219 1.80377 A26 1.59325 -0.00016 0.00000 0.00685 0.00692 1.60018 A27 1.74239 0.00097 0.00000 0.01532 0.01537 1.75776 A28 2.08268 -0.00038 0.00000 -0.00583 -0.00601 2.07667 A29 2.09160 -0.00021 0.00000 -0.00536 -0.00562 2.08598 A30 2.00816 0.00004 0.00000 -0.00521 -0.00543 2.00273 D1 1.15468 -0.00099 0.00000 -0.02071 -0.02073 1.13395 D2 -1.60837 -0.00072 0.00000 -0.02365 -0.02365 -1.63203 D3 3.06187 0.00034 0.00000 0.00383 0.00374 3.06561 D4 0.29882 0.00061 0.00000 0.00089 0.00082 0.29964 D5 -0.56946 -0.00089 0.00000 -0.03465 -0.03458 -0.60405 D6 2.95067 -0.00062 0.00000 -0.03759 -0.03750 2.91317 D7 -0.00268 0.00001 0.00000 -0.00193 -0.00193 -0.00462 D8 -2.10538 0.00039 0.00000 0.00031 0.00033 -2.10505 D9 2.15823 0.00028 0.00000 0.00257 0.00263 2.16086 D10 -2.16373 -0.00027 0.00000 -0.00657 -0.00663 -2.17037 D11 2.01675 0.00011 0.00000 -0.00433 -0.00436 2.01239 D12 -0.00282 0.00000 0.00000 -0.00207 -0.00207 -0.00489 D13 2.09979 -0.00038 0.00000 -0.00438 -0.00442 2.09537 D14 -0.00291 0.00000 0.00000 -0.00215 -0.00215 -0.00506 D15 -2.02249 -0.00010 0.00000 0.00011 0.00015 -2.02234 D16 -1.15406 0.00083 0.00000 0.02389 0.02389 -1.13016 D17 -3.08414 0.00003 0.00000 0.00916 0.00923 -3.07492 D18 0.56918 0.00126 0.00000 0.03276 0.03276 0.60194 D19 1.60881 0.00054 0.00000 0.02673 0.02671 1.63553 D20 -0.32128 -0.00025 0.00000 0.01201 0.01205 -0.30922 D21 -2.95113 0.00098 0.00000 0.03560 0.03558 -2.91555 D22 -0.00273 0.00001 0.00000 -0.00194 -0.00195 -0.00467 D23 2.08795 0.00024 0.00000 0.00259 0.00257 2.09052 D24 -2.17569 0.00026 0.00000 -0.00051 -0.00055 -2.17623 D25 2.17010 -0.00025 0.00000 -0.00354 -0.00350 2.16660 D26 -2.02241 -0.00002 0.00000 0.00099 0.00101 -2.02139 D27 -0.00286 0.00000 0.00000 -0.00210 -0.00210 -0.00496 D28 -2.09363 -0.00022 0.00000 -0.00671 -0.00669 -2.10032 D29 -0.00296 0.00001 0.00000 -0.00218 -0.00218 -0.00513 D30 2.01660 0.00003 0.00000 -0.00527 -0.00529 2.01130 D31 1.15670 -0.00084 0.00000 -0.02207 -0.02207 1.13463 D32 -1.60618 -0.00055 0.00000 -0.02490 -0.02489 -1.63107 D33 -0.56679 -0.00128 0.00000 -0.03113 -0.03112 -0.59791 D34 2.95352 -0.00100 0.00000 -0.03396 -0.03394 2.91958 D35 3.08634 -0.00006 0.00000 -0.00772 -0.00779 3.07855 D36 0.32346 0.00023 0.00000 -0.01056 -0.01061 0.31285 D37 -1.15214 0.00097 0.00000 0.02253 0.02254 -1.12960 D38 0.57175 0.00087 0.00000 0.03624 0.03617 0.60793 D39 -3.05977 -0.00036 0.00000 -0.00243 -0.00234 -3.06211 D40 1.61087 0.00071 0.00000 0.02545 0.02544 1.63631 D41 -2.94842 0.00060 0.00000 0.03916 0.03908 -2.90934 D42 -0.29676 -0.00063 0.00000 0.00049 0.00056 -0.29620 Item Value Threshold Converged? Maximum Force 0.004311 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.052819 0.001800 NO RMS Displacement 0.012975 0.001200 NO Predicted change in Energy=-2.463852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073846 0.618548 -2.493571 2 6 0 -0.052475 1.157031 -1.736224 3 6 0 0.631255 0.401415 -0.803394 4 6 0 -0.865122 -0.069875 0.645684 5 6 0 -1.996268 0.549635 0.150631 6 6 0 -2.573503 0.154894 -1.040151 7 1 0 -1.630569 1.251690 -3.158806 8 1 0 -0.029510 2.227372 -1.623151 9 1 0 -2.213298 1.543764 0.502123 10 1 0 -2.555964 -0.885414 -1.307470 11 1 0 -3.408120 0.705711 -1.431784 12 1 0 -1.007601 -0.408758 -2.800629 13 1 0 1.378244 0.866882 -0.188112 14 1 0 0.801802 -0.639880 -1.005862 15 1 0 -0.736971 -1.123148 0.476599 16 1 0 -0.407698 0.299064 1.544494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380846 0.000000 3 C 2.410646 1.381526 0.000000 4 C 3.220622 2.799853 2.135670 0.000000 5 C 2.801323 2.776235 2.799287 1.381434 0.000000 6 C 2.139246 2.800782 3.222934 2.410628 1.380935 7 H 1.073941 2.126754 3.374431 4.099584 3.402791 8 H 2.106319 1.076542 2.107779 3.335146 3.135162 9 H 3.335950 3.135110 3.331790 2.107610 1.076542 10 H 2.421861 3.259274 3.473958 2.709033 2.121010 11 H 2.565896 3.399518 4.099271 3.374054 2.126434 12 H 1.074258 2.120594 2.707615 3.465864 3.256672 13 H 3.374841 2.127861 1.073883 2.570102 3.406277 14 H 2.704621 2.119459 1.074418 2.414777 3.252940 15 H 3.459609 3.250282 2.415515 1.074428 2.119029 16 H 4.105093 3.409604 2.569528 1.073878 2.128191 6 7 8 9 10 6 C 0.000000 7 H 2.565304 0.000000 8 H 3.332710 2.423547 0.000000 9 H 2.106494 3.718506 3.122986 0.000000 10 H 1.074249 2.975066 4.021450 3.048435 0.000000 11 H 1.073946 2.537791 3.710401 2.422794 1.809227 12 H 2.422610 1.809273 3.048327 4.021719 2.203214 13 H 4.104778 4.245711 2.427353 3.719378 4.449887 14 H 3.467785 3.758941 3.048485 4.016610 3.380214 15 H 2.703104 4.433344 4.016893 3.048379 2.558936 16 H 3.375187 4.952165 3.727650 2.428170 3.761879 11 12 13 14 15 11 H 0.000000 12 H 2.979642 0.000000 13 H 4.947926 3.760952 0.000000 14 H 4.440210 2.559012 1.808682 0.000000 15 H 3.757883 3.365088 2.979294 2.190676 0.000000 16 H 4.245719 4.443083 2.552240 2.974697 1.808731 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066777 1.206778 -0.181613 2 6 0 1.388119 0.003654 0.415017 3 6 0 1.070664 -1.203859 -0.176380 4 6 0 -1.064999 -1.207334 -0.180716 5 6 0 -1.388106 -0.003577 0.415044 6 6 0 -1.072462 1.203279 -0.177281 7 1 0 1.265243 2.125458 0.337991 8 1 0 1.561525 0.007126 1.477495 9 1 0 -1.561438 -0.004938 1.477540 10 1 0 -1.106319 1.282217 -1.248090 11 1 0 -1.272520 2.118641 0.347553 12 1 0 1.096889 1.280401 -1.252922 13 1 0 1.279727 -2.120225 0.343031 14 1 0 1.100045 -1.278604 -1.247793 15 1 0 -1.090625 -1.276667 -1.252598 16 1 0 -1.272485 -2.127054 0.333364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5391799 3.7655020 2.3852528 Standard basis: 3-21G (6D, 7F) There are 74 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 228.9573030115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.602786110 A.U. after 11 cycles Convg = 0.5257D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137938 0.000752066 -0.000449993 2 6 -0.000106465 -0.000154708 -0.000334466 3 6 0.000338460 -0.000169448 0.000376974 4 6 0.000383007 -0.000157399 0.000319466 5 6 -0.000276986 -0.000207538 -0.000175956 6 6 -0.000635560 0.000609988 0.000024455 7 1 0.000157962 -0.000170881 -0.000325442 8 1 0.000088810 -0.000173114 0.000034847 9 1 0.000079060 -0.000174605 0.000031757 10 1 0.000322896 0.000079211 -0.000160686 11 1 -0.000298181 -0.000342902 0.000081645 12 1 -0.000175665 -0.000069666 0.000267985 13 1 0.000014681 -0.000036444 0.000140307 14 1 0.000112877 0.000112257 0.000001362 15 1 -0.000027672 0.000048264 0.000191190 16 1 0.000160715 0.000054917 -0.000023446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752066 RMS 0.000259410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000624382 RMS 0.000187531 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 --- -0.17197 0.00547 0.01425 0.01537 0.01747 Eigenvalues --- 0.02065 0.04146 0.04659 0.05328 0.06281 Eigenvalues --- 0.06468 0.06521 0.06639 0.06717 0.07184 Eigenvalues --- 0.07883 0.08033 0.08278 0.08341 0.08688 Eigenvalues --- 0.09590 0.09933 0.14632 0.14958 0.14962 Eigenvalues --- 0.15915 0.19248 0.25970 0.36026 0.36030 Eigenvalues --- 0.36030 0.36057 0.36059 0.36059 0.36091 Eigenvalues --- 0.36234 0.36367 0.37497 0.39337 0.39877 Eigenvalues --- 0.41569 0.481441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.65550 -0.49800 -0.18163 -0.18162 0.17117 R13 D36 D20 D35 D17 1 0.17108 -0.13637 0.13617 -0.11212 0.11193 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06444 0.17117 -0.00045 -0.17197 2 R2 -0.58026 -0.49800 -0.00005 0.00547 3 R3 0.00415 -0.00239 0.00000 0.01425 4 R4 0.00344 -0.00073 -0.00022 0.01537 5 R5 -0.06472 -0.18163 0.00000 0.01747 6 R6 0.00000 0.02209 0.00000 0.02065 7 R7 0.57848 0.65550 0.00000 0.04146 8 R8 -0.00420 -0.00492 0.00007 0.04659 9 R9 -0.00348 -0.00415 -0.00002 0.05328 10 R10 -0.06465 -0.18162 0.00001 0.06281 11 R11 -0.00348 -0.00418 0.00000 0.06468 12 R12 -0.00419 -0.00491 0.00015 0.06521 13 R13 0.06451 0.17108 0.00002 0.06639 14 R14 0.00000 0.02210 -0.00010 0.06717 15 R15 0.00344 -0.00070 -0.00013 0.07184 16 R16 0.00416 -0.00241 0.00000 0.07883 17 A1 0.10885 0.09758 0.00015 0.08033 18 A2 -0.04546 -0.04136 0.00002 0.08278 19 A3 -0.02059 -0.01481 0.00041 0.08341 20 A4 0.04621 -0.01773 0.00000 0.08688 21 A5 0.00818 0.03780 0.00004 0.09590 22 A6 -0.01827 -0.00376 0.00004 0.09933 23 A7 0.00011 -0.04218 0.00061 0.14632 24 A8 -0.01008 0.02435 0.00010 0.14958 25 A9 0.00975 0.02401 0.00006 0.14962 26 A10 -0.10755 -0.09750 0.00000 0.15915 27 A11 0.04625 0.04412 0.00001 0.19248 28 A12 0.02076 0.02587 0.00104 0.25970 29 A13 -0.04613 -0.03094 -0.00004 0.36026 30 A14 -0.00972 -0.03715 0.00000 0.36030 31 A15 0.01850 0.01588 -0.00001 0.36030 32 A16 -0.10749 -0.09744 -0.00006 0.36057 33 A17 -0.00980 -0.03739 0.00001 0.36059 34 A18 -0.04616 -0.03070 -0.00001 0.36059 35 A19 0.02059 0.02594 0.00004 0.36091 36 A20 0.04638 0.04397 -0.00006 0.36234 37 A21 0.01849 0.01586 0.00000 0.36367 38 A22 -0.00046 -0.04271 -0.00052 0.37497 39 A23 0.01003 0.02418 0.00000 0.39337 40 A24 -0.00980 0.02469 0.00025 0.39877 41 A25 0.10891 0.09747 -0.00001 0.41569 42 A26 0.00811 0.03793 0.00088 0.48144 43 A27 0.04618 -0.01793 0.000001000.00000 44 A28 -0.02076 -0.01512 0.000001000.00000 45 A29 -0.04534 -0.04102 0.000001000.00000 46 A30 -0.01828 -0.00377 0.000001000.00000 47 D1 0.05351 0.07250 0.000001000.00000 48 D2 0.05216 0.04834 0.000001000.00000 49 D3 0.16531 0.09904 0.000001000.00000 50 D4 0.16396 0.07488 0.000001000.00000 51 D5 -0.01478 -0.02620 0.000001000.00000 52 D6 -0.01613 -0.05037 0.000001000.00000 53 D7 -0.00023 0.00013 0.000001000.00000 54 D8 0.00019 -0.01205 0.000001000.00000 55 D9 0.01143 -0.01447 0.000001000.00000 56 D10 -0.01161 0.01505 0.000001000.00000 57 D11 -0.01119 0.00287 0.000001000.00000 58 D12 0.00005 0.00045 0.000001000.00000 59 D13 -0.00043 0.01266 0.000001000.00000 60 D14 0.00000 0.00048 0.000001000.00000 61 D15 0.01124 -0.00194 0.000001000.00000 62 D16 0.05611 0.02587 0.000001000.00000 63 D17 0.16715 0.11193 0.000001000.00000 64 D18 -0.01259 -0.06773 0.000001000.00000 65 D19 0.05339 0.05011 0.000001000.00000 66 D20 0.16443 0.13617 0.000001000.00000 67 D21 -0.01531 -0.04350 0.000001000.00000 68 D22 0.00021 0.00051 0.000001000.00000 69 D23 0.00079 0.00034 0.000001000.00000 70 D24 0.01183 0.00420 0.000001000.00000 71 D25 -0.01169 -0.00325 0.000001000.00000 72 D26 -0.01111 -0.00342 0.000001000.00000 73 D27 -0.00007 0.00044 0.000001000.00000 74 D28 -0.00060 0.00066 0.000001000.00000 75 D29 -0.00002 0.00049 0.000001000.00000 76 D30 0.01102 0.00435 0.000001000.00000 77 D31 -0.05616 -0.02626 0.000001000.00000 78 D32 -0.05344 -0.05051 0.000001000.00000 79 D33 0.01257 0.06750 0.000001000.00000 80 D34 0.01529 0.04325 0.000001000.00000 81 D35 -0.16720 -0.11212 0.000001000.00000 82 D36 -0.16449 -0.13637 0.000001000.00000 83 D37 -0.05346 -0.07285 0.000001000.00000 84 D38 0.01480 0.02592 0.000001000.00000 85 D39 -0.16525 -0.09917 0.000001000.00000 86 D40 -0.05210 -0.04871 0.000001000.00000 87 D41 0.01616 0.05006 0.000001000.00000 88 D42 -0.16389 -0.07503 0.000001000.00000 RFO step: Lambda0=1.181008666D-06 Lambda=-1.61501566D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00263757 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60942 0.00030 0.00000 0.00178 0.00178 2.61120 R2 4.04259 0.00045 0.00000 -0.00285 -0.00285 4.03974 R3 2.02945 0.00002 0.00000 0.00011 0.00011 2.02957 R4 2.03005 -0.00002 0.00000 0.00011 0.00011 2.03017 R5 2.61071 0.00062 0.00000 0.00116 0.00116 2.61186 R6 2.03437 -0.00017 0.00000 -0.00009 -0.00009 2.03428 R7 4.03583 -0.00003 0.00000 -0.00047 -0.00047 4.03536 R8 2.02934 0.00007 0.00000 0.00027 0.00027 2.02962 R9 2.03036 -0.00009 0.00000 -0.00018 -0.00018 2.03018 R10 2.61053 0.00061 0.00000 0.00106 0.00106 2.61159 R11 2.03037 -0.00008 0.00000 -0.00015 -0.00015 2.03023 R12 2.02933 0.00007 0.00000 0.00025 0.00025 2.02959 R13 2.60959 0.00031 0.00000 0.00188 0.00188 2.61147 R14 2.03437 -0.00017 0.00000 -0.00009 -0.00009 2.03428 R15 2.03004 -0.00003 0.00000 0.00008 0.00008 2.03012 R16 2.02946 0.00003 0.00000 0.00013 0.00013 2.02960 A1 1.80330 -0.00007 0.00000 0.00130 0.00129 1.80459 A2 2.08665 0.00011 0.00000 0.00078 0.00078 2.08742 A3 2.07611 -0.00004 0.00000 -0.00091 -0.00090 2.07520 A4 1.75709 0.00028 0.00000 0.00263 0.00263 1.75972 A5 1.60096 -0.00026 0.00000 -0.00194 -0.00194 1.59903 A6 2.00280 -0.00005 0.00000 -0.00103 -0.00103 2.00178 A7 2.12130 0.00049 0.00000 0.00123 0.00123 2.12252 A8 2.05004 -0.00019 0.00000 -0.00006 -0.00006 2.04997 A9 2.05140 -0.00029 0.00000 -0.00084 -0.00084 2.05056 A10 1.80501 -0.00001 0.00000 0.00111 0.00111 1.80612 A11 2.08754 0.00004 0.00000 -0.00012 -0.00012 2.08742 A12 2.07305 0.00002 0.00000 0.00093 0.00093 2.07397 A13 1.76631 0.00002 0.00000 -0.00028 -0.00028 1.76603 A14 1.59601 -0.00003 0.00000 -0.00130 -0.00130 1.59471 A15 2.00164 -0.00005 0.00000 -0.00062 -0.00062 2.00102 A16 1.80452 -0.00001 0.00000 0.00090 0.00090 1.80541 A17 1.59678 -0.00002 0.00000 -0.00084 -0.00084 1.59594 A18 1.76566 0.00000 0.00000 -0.00078 -0.00078 1.76488 A19 2.07247 0.00001 0.00000 0.00060 0.00060 2.07307 A20 2.08823 0.00005 0.00000 0.00027 0.00027 2.08850 A21 2.00171 -0.00005 0.00000 -0.00056 -0.00056 2.00115 A22 2.12127 0.00049 0.00000 0.00123 0.00122 2.12250 A23 2.05126 -0.00026 0.00000 -0.00080 -0.00080 2.05046 A24 2.05019 -0.00021 0.00000 -0.00010 -0.00010 2.05009 A25 1.80377 -0.00008 0.00000 0.00152 0.00152 1.80529 A26 1.60018 -0.00027 0.00000 -0.00239 -0.00239 1.59779 A27 1.75776 0.00030 0.00000 0.00311 0.00311 1.76087 A28 2.07667 -0.00004 0.00000 -0.00060 -0.00060 2.07607 A29 2.08598 0.00010 0.00000 0.00040 0.00040 2.08638 A30 2.00273 -0.00005 0.00000 -0.00109 -0.00109 2.00165 D1 1.13395 -0.00020 0.00000 -0.00230 -0.00230 1.13165 D2 -1.63203 -0.00017 0.00000 -0.00308 -0.00308 -1.63511 D3 3.06561 0.00015 0.00000 0.00223 0.00223 3.06784 D4 0.29964 0.00018 0.00000 0.00144 0.00144 0.30108 D5 -0.60405 0.00017 0.00000 -0.00047 -0.00047 -0.60451 D6 2.91317 0.00020 0.00000 -0.00125 -0.00125 2.91191 D7 -0.00462 0.00002 0.00000 -0.00171 -0.00171 -0.00633 D8 -2.10505 0.00015 0.00000 -0.00065 -0.00065 -2.10570 D9 2.16086 0.00022 0.00000 0.00061 0.00062 2.16147 D10 -2.17037 -0.00019 0.00000 -0.00416 -0.00416 -2.17453 D11 2.01239 -0.00006 0.00000 -0.00310 -0.00310 2.00929 D12 -0.00489 0.00001 0.00000 -0.00183 -0.00183 -0.00672 D13 2.09537 -0.00012 0.00000 -0.00299 -0.00300 2.09237 D14 -0.00506 0.00001 0.00000 -0.00194 -0.00194 -0.00700 D15 -2.02234 0.00008 0.00000 -0.00067 -0.00067 -2.02301 D16 -1.13016 0.00015 0.00000 0.00410 0.00410 -1.12607 D17 -3.07492 0.00012 0.00000 0.00372 0.00372 -3.07119 D18 0.60194 0.00011 0.00000 0.00352 0.00352 0.60546 D19 1.63553 0.00014 0.00000 0.00504 0.00504 1.64057 D20 -0.30922 0.00010 0.00000 0.00467 0.00467 -0.30455 D21 -2.91555 0.00010 0.00000 0.00447 0.00447 -2.91108 D22 -0.00467 0.00002 0.00000 -0.00171 -0.00171 -0.00638 D23 2.09052 0.00002 0.00000 -0.00117 -0.00117 2.08934 D24 -2.17623 -0.00003 0.00000 -0.00204 -0.00204 -2.17827 D25 2.16660 0.00006 0.00000 -0.00151 -0.00151 2.16509 D26 -2.02139 0.00006 0.00000 -0.00098 -0.00098 -2.02237 D27 -0.00496 0.00001 0.00000 -0.00184 -0.00184 -0.00680 D28 -2.10032 0.00001 0.00000 -0.00248 -0.00248 -2.10280 D29 -0.00513 0.00001 0.00000 -0.00195 -0.00195 -0.00708 D30 2.01130 -0.00004 0.00000 -0.00282 -0.00281 2.00849 D31 1.13463 -0.00017 0.00000 -0.00252 -0.00252 1.13211 D32 -1.63107 -0.00015 0.00000 -0.00346 -0.00346 -1.63453 D33 -0.59791 -0.00014 0.00000 -0.00225 -0.00225 -0.60016 D34 2.91958 -0.00013 0.00000 -0.00319 -0.00319 2.91639 D35 3.07855 -0.00015 0.00000 -0.00272 -0.00272 3.07583 D36 0.31285 -0.00013 0.00000 -0.00366 -0.00366 0.30919 D37 -1.12960 0.00019 0.00000 0.00390 0.00390 -1.12570 D38 0.60793 -0.00020 0.00000 0.00178 0.00178 0.60970 D39 -3.06211 -0.00018 0.00000 -0.00121 -0.00120 -3.06332 D40 1.63631 0.00016 0.00000 0.00470 0.00470 1.64102 D41 -2.90934 -0.00023 0.00000 0.00257 0.00257 -2.90677 D42 -0.29620 -0.00021 0.00000 -0.00041 -0.00041 -0.29660 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.008785 0.001800 NO RMS Displacement 0.002637 0.001200 NO Predicted change in Energy=-7.488377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075275 0.618517 -2.493855 2 6 0 -0.051599 1.156445 -1.737514 3 6 0 0.631821 0.402152 -0.802481 4 6 0 -0.864516 -0.070585 0.645802 5 6 0 -1.996966 0.548412 0.151525 6 6 0 -2.574297 0.156779 -1.041387 7 1 0 -1.629786 1.250567 -3.162069 8 1 0 -0.025542 2.226982 -1.627431 9 1 0 -2.215868 1.540745 0.506772 10 1 0 -2.556614 -0.882980 -1.310998 11 1 0 -3.410455 0.706983 -1.430781 12 1 0 -1.010647 -0.409633 -2.798634 13 1 0 1.377645 0.869145 -0.186690 14 1 0 0.803846 -0.639263 -1.002557 15 1 0 -0.734739 -1.123468 0.476034 16 1 0 -0.406649 0.298128 1.544638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381786 0.000000 3 C 2.412828 1.382139 0.000000 4 C 3.221293 2.801183 2.135422 0.000000 5 C 2.802226 2.778962 2.800365 1.381995 0.000000 6 C 2.137740 2.801416 3.224357 2.412810 1.381929 7 H 1.074001 2.128119 3.376734 4.102555 3.407015 8 H 2.107081 1.076497 2.107765 3.339203 3.141465 9 H 3.339944 3.141428 3.334647 2.107574 1.076497 10 H 2.418266 3.258262 3.475093 2.711503 2.121571 11 H 2.567298 3.402649 4.102156 3.376184 2.127626 12 H 1.074318 2.120931 2.709488 3.464166 3.254861 13 H 3.376780 2.128458 1.074026 2.569711 3.406649 14 H 2.708704 2.120499 1.074323 2.413278 3.253771 15 H 3.459873 3.250304 2.414457 1.074349 2.119836 16 H 4.105988 3.411054 2.568698 1.074010 2.128970 6 7 8 9 10 6 C 0.000000 7 H 2.566274 0.000000 8 H 3.335467 2.425303 0.000000 9 H 2.107281 3.726673 3.134211 0.000000 10 H 1.074291 2.972792 4.022228 3.048744 0.000000 11 H 1.074017 2.542366 3.715738 2.424110 1.808695 12 H 2.419451 1.808778 3.048587 4.022716 2.197074 13 H 4.105583 4.247705 2.426601 3.720924 4.451112 14 H 3.470885 3.762647 3.048559 4.018605 3.383375 15 H 2.706580 4.435419 4.019085 3.048396 2.563308 16 H 3.377307 4.955431 3.731989 2.427867 3.764575 11 12 13 14 15 11 H 0.000000 12 H 2.979419 0.000000 13 H 4.949744 3.763172 0.000000 14 H 4.444782 2.563398 1.808363 0.000000 15 H 3.761111 3.362907 2.978569 2.188134 0.000000 16 H 4.247721 4.441819 2.550933 2.971902 1.808450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065105 1.208577 -0.181743 2 6 0 1.389476 0.004794 0.414094 3 6 0 1.071456 -1.204234 -0.175332 4 6 0 -1.063953 -1.208826 -0.181257 5 6 0 -1.389469 -0.004883 0.414117 6 6 0 -1.072621 1.203963 -0.175822 7 1 0 1.266253 2.127899 0.335813 8 1 0 1.567116 0.008478 1.475826 9 1 0 -1.567053 -0.007694 1.475861 10 1 0 -1.104757 1.284280 -1.246624 11 1 0 -1.276062 2.118718 0.348915 12 1 0 1.092305 1.281528 -1.253236 13 1 0 1.280336 -2.119771 0.345912 14 1 0 1.100284 -1.281848 -1.246459 15 1 0 -1.087838 -1.278964 -1.253048 16 1 0 -1.270547 -2.128969 0.332701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5340599 3.7646629 2.3826000 Standard basis: 3-21G (6D, 7F) There are 74 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 228.8755785118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.602794109 A.U. after 10 cycles Convg = 0.5453D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000380348 0.000576790 0.000016546 2 6 -0.000173527 -0.000465135 -0.000171359 3 6 0.000031927 0.000133323 -0.000179647 4 6 -0.000238855 0.000034130 0.000068533 5 6 -0.000048968 -0.000414887 -0.000341241 6 6 -0.000133678 0.000438250 0.000511117 7 1 0.000175794 -0.000066435 -0.000160657 8 1 -0.000044378 -0.000131240 0.000081696 9 1 0.000112939 -0.000081789 -0.000075026 10 1 0.000256577 0.000074864 -0.000037717 11 1 -0.000174156 -0.000221155 0.000129181 12 1 -0.000075215 -0.000008412 0.000200349 13 1 -0.000026789 -0.000013488 -0.000014123 14 1 0.000036192 0.000069590 -0.000075400 15 1 -0.000071609 0.000015191 0.000114854 16 1 -0.000006602 0.000060401 -0.000067105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576790 RMS 0.000203919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000508641 RMS 0.000118482 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 --- -0.16847 0.00418 0.01422 0.01642 0.01820 Eigenvalues --- 0.02064 0.04141 0.04874 0.05320 0.06283 Eigenvalues --- 0.06436 0.06466 0.06645 0.06799 0.07177 Eigenvalues --- 0.07878 0.07946 0.08234 0.08287 0.08698 Eigenvalues --- 0.09596 0.09916 0.13919 0.14965 0.14972 Eigenvalues --- 0.15932 0.19266 0.25320 0.36026 0.36030 Eigenvalues --- 0.36030 0.36057 0.36059 0.36059 0.36097 Eigenvalues --- 0.36243 0.36367 0.37358 0.39339 0.39867 Eigenvalues --- 0.41577 0.493141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.65924 -0.49487 -0.18347 -0.18319 0.16743 R13 D36 D20 D35 D17 1 0.16702 -0.12924 0.12433 -0.10853 0.10359 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06445 0.16743 -0.00019 -0.16847 2 R2 -0.58003 -0.49487 -0.00013 0.00418 3 R3 0.00416 -0.00261 0.00000 0.01422 4 R4 0.00345 -0.00131 -0.00008 0.01642 5 R5 -0.06467 -0.18347 -0.00005 0.01820 6 R6 0.00000 0.02141 0.00000 0.02064 7 R7 0.57894 0.65924 0.00000 0.04141 8 R8 -0.00419 -0.00542 0.00015 0.04874 9 R9 -0.00347 -0.00462 -0.00003 0.05320 10 R10 -0.06457 -0.18319 0.00001 0.06283 11 R11 -0.00347 -0.00468 0.00008 0.06436 12 R12 -0.00418 -0.00541 0.00000 0.06466 13 R13 0.06454 0.16702 0.00000 0.06645 14 R14 0.00000 0.02142 -0.00014 0.06799 15 R15 0.00345 -0.00125 0.00001 0.07177 16 R16 0.00417 -0.00263 0.00000 0.07878 17 A1 0.10856 0.09436 0.00009 0.07946 18 A2 -0.04585 -0.04231 0.00005 0.08234 19 A3 -0.02056 -0.01425 -0.00001 0.08287 20 A4 0.04626 -0.02074 0.00000 0.08698 21 A5 0.00841 0.04257 -0.00001 0.09596 22 A6 -0.01832 -0.00263 0.00006 0.09916 23 A7 0.00027 -0.04260 0.00040 0.13919 24 A8 -0.01007 0.02355 0.00000 0.14965 25 A9 0.00967 0.02409 0.00001 0.14972 26 A10 -0.10777 -0.10169 0.00000 0.15932 27 A11 0.04626 0.04578 -0.00001 0.19266 28 A12 0.02073 0.02271 0.00050 0.25320 29 A13 -0.04619 -0.03182 0.00000 0.36026 30 A14 -0.00934 -0.03070 0.00001 0.36030 31 A15 0.01844 0.01675 0.00000 0.36030 32 A16 -0.10772 -0.10081 0.00001 0.36057 33 A17 -0.00941 -0.03229 0.00000 0.36059 34 A18 -0.04621 -0.03032 0.00000 0.36059 35 A19 0.02052 0.02375 -0.00004 0.36097 36 A20 0.04639 0.04446 -0.00009 0.36243 37 A21 0.01842 0.01654 0.00000 0.36367 38 A22 -0.00049 -0.04328 -0.00031 0.37358 39 A23 0.01004 0.02456 0.00000 0.39339 40 A24 -0.00970 0.02374 0.00013 0.39867 41 A25 0.10861 0.09335 0.00000 0.41577 42 A26 0.00835 0.04407 -0.00076 0.49314 43 A27 0.04624 -0.02215 0.000001000.00000 44 A28 -0.02077 -0.01557 0.000001000.00000 45 A29 -0.04572 -0.04079 0.000001000.00000 46 A30 -0.01834 -0.00246 0.000001000.00000 47 D1 0.05381 0.07755 0.000001000.00000 48 D2 0.05223 0.05670 0.000001000.00000 49 D3 0.16559 0.09777 0.000001000.00000 50 D4 0.16401 0.07692 0.000001000.00000 51 D5 -0.01441 -0.02491 0.000001000.00000 52 D6 -0.01599 -0.04577 0.000001000.00000 53 D7 -0.00031 0.00675 0.000001000.00000 54 D8 0.00035 -0.00585 0.000001000.00000 55 D9 0.01164 -0.01059 0.000001000.00000 56 D10 -0.01188 0.02488 0.000001000.00000 57 D11 -0.01122 0.01228 0.000001000.00000 58 D12 0.00007 0.00754 0.000001000.00000 59 D13 -0.00066 0.02052 0.000001000.00000 60 D14 0.00000 0.00792 0.000001000.00000 61 D15 0.01129 0.00318 0.000001000.00000 62 D16 0.05546 0.01429 0.000001000.00000 63 D17 0.16672 0.10359 0.000001000.00000 64 D18 -0.01305 -0.07531 0.000001000.00000 65 D19 0.05300 0.03504 0.000001000.00000 66 D20 0.16426 0.12433 0.000001000.00000 67 D21 -0.01551 -0.05457 0.000001000.00000 68 D22 0.00029 0.00730 0.000001000.00000 69 D23 0.00089 0.00577 0.000001000.00000 70 D24 0.01202 0.01164 0.000001000.00000 71 D25 -0.01182 0.00324 0.000001000.00000 72 D26 -0.01122 0.00171 0.000001000.00000 73 D27 -0.00009 0.00758 0.000001000.00000 74 D28 -0.00062 0.00952 0.000001000.00000 75 D29 -0.00002 0.00800 0.000001000.00000 76 D30 0.01111 0.01387 0.000001000.00000 77 D31 -0.05545 -0.02096 0.000001000.00000 78 D32 -0.05303 -0.04168 0.000001000.00000 79 D33 0.01306 0.06956 0.000001000.00000 80 D34 0.01548 0.04884 0.000001000.00000 81 D35 -0.16677 -0.10853 0.000001000.00000 82 D36 -0.16434 -0.12924 0.000001000.00000 83 D37 -0.05380 -0.08423 0.000001000.00000 84 D38 0.01441 0.01909 0.000001000.00000 85 D39 -0.16553 -0.10261 0.000001000.00000 86 D40 -0.05219 -0.06334 0.000001000.00000 87 D41 0.01602 0.03997 0.000001000.00000 88 D42 -0.16392 -0.08173 0.000001000.00000 RFO step: Lambda0=2.163618051D-07 Lambda=-8.91898111D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00376949 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61120 -0.00051 0.00000 -0.00175 -0.00175 2.60945 R2 4.03974 0.00032 0.00000 0.00471 0.00471 4.04445 R3 2.02957 -0.00003 0.00000 -0.00021 -0.00021 2.02936 R4 2.03017 -0.00005 0.00000 -0.00022 -0.00022 2.02995 R5 2.61186 -0.00024 0.00000 -0.00113 -0.00113 2.61074 R6 2.03428 -0.00012 0.00000 -0.00017 -0.00017 2.03411 R7 4.03536 0.00012 0.00000 0.00509 0.00509 4.04045 R8 2.02962 -0.00003 0.00000 -0.00015 -0.00015 2.02947 R9 2.03018 -0.00005 0.00000 -0.00017 -0.00017 2.03001 R10 2.61159 -0.00024 0.00000 -0.00134 -0.00134 2.61025 R11 2.03023 -0.00004 0.00000 -0.00012 -0.00012 2.03011 R12 2.02959 -0.00004 0.00000 -0.00019 -0.00019 2.02940 R13 2.61147 -0.00051 0.00000 -0.00153 -0.00153 2.60994 R14 2.03428 -0.00012 0.00000 -0.00017 -0.00017 2.03411 R15 2.03012 -0.00006 0.00000 -0.00026 -0.00026 2.02986 R16 2.02960 -0.00002 0.00000 -0.00017 -0.00017 2.02943 A1 1.80459 -0.00002 0.00000 -0.00076 -0.00076 1.80383 A2 2.08742 0.00003 0.00000 0.00145 0.00145 2.08887 A3 2.07520 -0.00005 0.00000 -0.00128 -0.00129 2.07392 A4 1.75972 0.00016 0.00000 0.00192 0.00192 1.76164 A5 1.59903 -0.00012 0.00000 -0.00219 -0.00220 1.59683 A6 2.00178 0.00001 0.00000 0.00026 0.00026 2.00204 A7 2.12252 0.00016 0.00000 0.00056 0.00056 2.12308 A8 2.04997 -0.00007 0.00000 0.00049 0.00049 2.05047 A9 2.05056 -0.00008 0.00000 0.00019 0.00019 2.05075 A10 1.80612 -0.00002 0.00000 -0.00031 -0.00032 1.80580 A11 2.08742 -0.00001 0.00000 -0.00069 -0.00069 2.08674 A12 2.07397 -0.00002 0.00000 0.00086 0.00086 2.07484 A13 1.76603 0.00002 0.00000 -0.00039 -0.00039 1.76564 A14 1.59471 0.00004 0.00000 0.00030 0.00030 1.59501 A15 2.00102 0.00001 0.00000 0.00010 0.00010 2.00111 A16 1.80541 -0.00001 0.00000 -0.00086 -0.00087 1.80455 A17 1.59594 0.00005 0.00000 0.00146 0.00146 1.59740 A18 1.76488 0.00000 0.00000 -0.00161 -0.00161 1.76328 A19 2.07307 -0.00002 0.00000 0.00012 0.00012 2.07319 A20 2.08850 -0.00001 0.00000 0.00023 0.00023 2.08873 A21 2.00115 0.00001 0.00000 0.00023 0.00023 2.00138 A22 2.12250 0.00016 0.00000 0.00055 0.00055 2.12305 A23 2.05046 -0.00007 0.00000 0.00017 0.00017 2.05064 A24 2.05009 -0.00009 0.00000 0.00052 0.00052 2.05061 A25 1.80529 -0.00003 0.00000 -0.00020 -0.00020 1.80509 A26 1.59779 -0.00013 0.00000 -0.00336 -0.00336 1.59443 A27 1.76087 0.00018 0.00000 0.00313 0.00313 1.76400 A28 2.07607 -0.00005 0.00000 -0.00054 -0.00054 2.07553 A29 2.08638 0.00002 0.00000 0.00054 0.00054 2.08691 A30 2.00165 0.00001 0.00000 0.00012 0.00013 2.00177 D1 1.13165 -0.00006 0.00000 0.00327 0.00327 1.13491 D2 -1.63511 -0.00004 0.00000 -0.00050 -0.00050 -1.63561 D3 3.06784 0.00014 0.00000 0.00581 0.00581 3.07365 D4 0.30108 0.00015 0.00000 0.00205 0.00205 0.30313 D5 -0.60451 0.00012 0.00000 0.00677 0.00676 -0.59775 D6 2.91191 0.00013 0.00000 0.00300 0.00300 2.91491 D7 -0.00633 0.00002 0.00000 -0.00521 -0.00521 -0.01154 D8 -2.10570 0.00011 0.00000 -0.00363 -0.00363 -2.10933 D9 2.16147 0.00011 0.00000 -0.00338 -0.00338 2.15810 D10 -2.17453 -0.00007 0.00000 -0.00731 -0.00731 -2.18184 D11 2.00929 0.00002 0.00000 -0.00573 -0.00573 2.00356 D12 -0.00672 0.00002 0.00000 -0.00548 -0.00548 -0.01220 D13 2.09237 -0.00007 0.00000 -0.00732 -0.00732 2.08506 D14 -0.00700 0.00002 0.00000 -0.00574 -0.00574 -0.01273 D15 -2.02301 0.00002 0.00000 -0.00549 -0.00549 -2.02849 D16 -1.12607 0.00004 0.00000 0.00171 0.00171 -1.12436 D17 -3.07119 0.00002 0.00000 0.00274 0.00275 -3.06845 D18 0.60546 0.00007 0.00000 0.00216 0.00216 0.60762 D19 1.64057 0.00002 0.00000 0.00553 0.00553 1.64610 D20 -0.30455 0.00001 0.00000 0.00657 0.00657 -0.29798 D21 -2.91108 0.00006 0.00000 0.00598 0.00598 -2.90510 D22 -0.00638 0.00002 0.00000 -0.00521 -0.00521 -0.01159 D23 2.08934 0.00001 0.00000 -0.00481 -0.00481 2.08453 D24 -2.17827 0.00003 0.00000 -0.00444 -0.00444 -2.18271 D25 2.16509 0.00001 0.00000 -0.00627 -0.00627 2.15883 D26 -2.02237 0.00000 0.00000 -0.00587 -0.00587 -2.02824 D27 -0.00680 0.00002 0.00000 -0.00549 -0.00549 -0.01229 D28 -2.10280 0.00003 0.00000 -0.00615 -0.00615 -2.10895 D29 -0.00708 0.00002 0.00000 -0.00575 -0.00575 -0.01283 D30 2.00849 0.00004 0.00000 -0.00537 -0.00537 2.00312 D31 1.13211 -0.00005 0.00000 0.00321 0.00320 1.13531 D32 -1.63453 -0.00004 0.00000 -0.00064 -0.00064 -1.63516 D33 -0.60016 -0.00010 0.00000 0.00195 0.00195 -0.59821 D34 2.91639 -0.00008 0.00000 -0.00189 -0.00189 2.91450 D35 3.07583 -0.00006 0.00000 0.00070 0.00070 3.07653 D36 0.30919 -0.00004 0.00000 -0.00314 -0.00314 0.30605 D37 -1.12570 0.00004 0.00000 0.00166 0.00166 -1.12404 D38 0.60970 -0.00014 0.00000 -0.00264 -0.00264 0.60706 D39 -3.06332 -0.00017 0.00000 -0.00235 -0.00235 -3.06567 D40 1.64102 0.00003 0.00000 0.00543 0.00543 1.64644 D41 -2.90677 -0.00016 0.00000 0.00113 0.00113 -2.90564 D42 -0.29660 -0.00018 0.00000 0.00142 0.00142 -0.29519 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.011123 0.001800 NO RMS Displacement 0.003770 0.001200 NO Predicted change in Energy=-4.351371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073845 0.617159 -2.494291 2 6 0 -0.051878 1.156552 -1.738372 3 6 0 0.632642 0.404540 -0.803187 4 6 0 -0.866035 -0.073378 0.644947 5 6 0 -1.996853 0.548220 0.152186 6 6 0 -2.575939 0.159726 -1.039964 7 1 0 -1.626476 1.245735 -3.167147 8 1 0 -0.025046 2.227277 -1.631251 9 1 0 -2.215498 1.539189 0.511104 10 1 0 -2.558602 -0.879388 -1.311530 11 1 0 -3.412456 0.710742 -1.427190 12 1 0 -1.009338 -0.412732 -2.792748 13 1 0 1.375519 0.874552 -0.186268 14 1 0 0.808903 -0.636196 -1.002641 15 1 0 -0.737662 -1.125952 0.472616 16 1 0 -0.407078 0.292884 1.544111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380860 0.000000 3 C 2.411874 1.381543 0.000000 4 C 3.221000 2.802818 2.138114 0.000000 5 C 2.803665 2.779785 2.801361 1.381284 0.000000 6 C 2.140233 2.802198 3.226606 2.411852 1.381118 7 H 1.073892 2.128077 3.376319 4.104923 3.411990 8 H 2.106489 1.076405 2.107276 3.343853 3.144504 9 H 3.344534 3.144488 3.335669 2.106973 1.076405 10 H 2.417246 3.257439 3.477200 2.709656 2.120398 11 H 2.572268 3.404271 4.104382 3.375330 2.127151 12 H 1.074204 2.119219 2.705991 3.457375 3.251346 13 H 3.375293 2.127443 1.073949 2.571781 3.404987 14 H 2.709365 2.120422 1.074235 2.415932 3.257105 15 H 3.457455 3.250937 2.418225 1.074286 2.119219 16 H 4.105901 3.412738 2.569687 1.073911 2.128388 6 7 8 9 10 6 C 0.000000 7 H 2.570175 0.000000 8 H 3.336382 2.426310 0.000000 9 H 2.106809 3.736655 3.140260 0.000000 10 H 1.074154 2.971249 4.021504 3.047823 0.000000 11 H 1.073929 2.550174 3.716997 2.424049 1.808579 12 H 2.419545 1.808742 3.047549 4.022469 2.193625 13 H 4.105337 4.246809 2.424752 3.717993 4.451946 14 H 3.477361 3.762688 3.047966 4.021283 3.390375 15 H 2.705574 4.434272 4.022217 3.047697 2.561210 16 H 3.376260 4.958912 3.737746 2.427089 3.762707 11 12 13 14 15 11 H 0.000000 12 H 2.983608 0.000000 13 H 4.948881 3.760104 0.000000 14 H 4.451332 2.561332 1.808280 0.000000 15 H 3.759951 3.353371 2.983568 2.192740 0.000000 16 H 4.246826 4.434970 2.551510 2.971152 1.808448 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063188 1.210096 -0.183858 2 6 0 1.389864 0.008969 0.413932 3 6 0 1.075939 -1.201720 -0.172876 4 6 0 -1.062131 -1.210206 -0.183666 5 6 0 -1.389864 -0.008794 0.413951 6 6 0 -1.077000 1.201577 -0.173080 7 1 0 1.265813 2.131720 0.328778 8 1 0 1.570076 0.015051 1.475126 9 1 0 -1.570045 -0.014515 1.475153 10 1 0 -1.108106 1.283081 -1.243686 11 1 0 -1.284194 2.114845 0.352597 12 1 0 1.085482 1.278169 -1.255671 13 1 0 1.284849 -2.114982 0.352172 14 1 0 1.107673 -1.283038 -1.243559 15 1 0 -1.085028 -1.277997 -1.255566 16 1 0 -1.266493 -2.131874 0.328242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5376110 3.7593469 2.3811745 Standard basis: 3-21G (6D, 7F) There are 74 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 228.8675675687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.602795947 A.U. after 11 cycles Convg = 0.2411D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056388 0.000197421 -0.000324676 2 6 0.000040517 0.000142600 -0.000290951 3 6 0.000149453 -0.000145825 0.000436497 4 6 0.000421599 -0.000076089 0.000154890 5 6 -0.000359752 0.000035785 0.000017264 6 6 -0.000342821 0.000099401 0.000051080 7 1 0.000026319 0.000012217 -0.000049465 8 1 -0.000133284 -0.000057382 0.000151600 9 1 0.000161431 0.000032793 -0.000128870 10 1 0.000163132 -0.000013896 -0.000080073 11 1 -0.000116989 -0.000117290 0.000002257 12 1 -0.000114312 -0.000064090 0.000035726 13 1 0.000085371 -0.000051707 -0.000007584 14 1 -0.000097279 -0.000025541 0.000006167 15 1 0.000058825 -0.000010342 0.000011848 16 1 0.000001402 0.000041944 0.000014289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436497 RMS 0.000154980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000447942 RMS 0.000096317 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 --- -0.16699 0.00749 0.01423 0.01670 0.01763 Eigenvalues --- 0.02061 0.04135 0.04467 0.05312 0.06271 Eigenvalues --- 0.06300 0.06467 0.06576 0.06650 0.07216 Eigenvalues --- 0.07850 0.07875 0.08201 0.08287 0.08701 Eigenvalues --- 0.09597 0.09964 0.13850 0.14984 0.14990 Eigenvalues --- 0.15922 0.19260 0.25290 0.36026 0.36030 Eigenvalues --- 0.36030 0.36057 0.36059 0.36059 0.36097 Eigenvalues --- 0.36238 0.36367 0.37344 0.39343 0.39867 Eigenvalues --- 0.41578 0.497331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.64530 -0.51098 -0.18146 -0.18073 0.17021 R13 D36 D20 D35 A10 1 0.16925 -0.12289 0.11060 -0.10990 -0.10098 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06446 0.17021 -0.00035 -0.16699 2 R2 -0.57975 -0.51098 0.00009 0.00749 3 R3 0.00416 -0.00207 0.00000 0.01423 4 R4 0.00345 -0.00097 0.00006 0.01670 5 R5 -0.06468 -0.18146 0.00015 0.01763 6 R6 0.00000 0.02145 0.00000 0.02061 7 R7 0.57912 0.64530 0.00000 0.04135 8 R8 -0.00418 -0.00510 0.00002 0.04467 9 R9 -0.00346 -0.00443 -0.00003 0.05312 10 R10 -0.06454 -0.18073 -0.00013 0.06271 11 R11 -0.00347 -0.00459 0.00008 0.06300 12 R12 -0.00418 -0.00501 0.00000 0.06467 13 R13 0.06461 0.16925 0.00001 0.06576 14 R14 0.00000 0.02147 -0.00003 0.06650 15 R15 0.00345 -0.00081 0.00006 0.07216 16 R16 0.00417 -0.00217 0.00008 0.07850 17 A1 0.10844 0.09685 0.00000 0.07875 18 A2 -0.04606 -0.04591 0.00008 0.08201 19 A3 -0.02027 -0.01322 0.00000 0.08287 20 A4 0.04614 -0.02206 0.00000 0.08701 21 A5 0.00865 0.05119 0.00003 0.09597 22 A6 -0.01826 -0.00466 -0.00008 0.09964 23 A7 0.00063 -0.04314 0.00015 0.13850 24 A8 -0.01026 0.02227 -0.00003 0.14984 25 A9 0.00957 0.02342 -0.00001 0.14990 26 A10 -0.10798 -0.10098 0.00000 0.15922 27 A11 0.04611 0.04614 0.00001 0.19260 28 A12 0.02081 0.01934 0.00032 0.25290 29 A13 -0.04617 -0.02955 -0.00001 0.36026 30 A14 -0.00914 -0.02480 0.00001 0.36030 31 A15 0.01842 0.01511 0.00000 0.36030 32 A16 -0.10796 -0.09900 0.00000 0.36057 33 A17 -0.00916 -0.02885 0.00001 0.36059 34 A18 -0.04620 -0.02547 0.00000 0.36059 35 A19 0.02045 0.02192 0.00003 0.36097 36 A20 0.04629 0.04287 0.00007 0.36238 37 A21 0.01840 0.01458 0.00000 0.36367 38 A22 -0.00073 -0.04433 -0.00011 0.37344 39 A23 0.01023 0.02420 0.00000 0.39343 40 A24 -0.00960 0.02264 0.00016 0.39867 41 A25 0.10846 0.09449 -0.00001 0.41578 42 A26 0.00863 0.05515 0.00066 0.49733 43 A27 0.04611 -0.02594 0.000001000.00000 44 A28 -0.02062 -0.01632 0.000001000.00000 45 A29 -0.04588 -0.04227 0.000001000.00000 46 A30 -0.01829 -0.00425 0.000001000.00000 47 D1 0.05410 0.06977 0.000001000.00000 48 D2 0.05237 0.05651 0.000001000.00000 49 D3 0.16587 0.08857 0.000001000.00000 50 D4 0.16414 0.07531 0.000001000.00000 51 D5 -0.01416 -0.04445 0.000001000.00000 52 D6 -0.01589 -0.05770 0.000001000.00000 53 D7 -0.00053 0.01751 0.000001000.00000 54 D8 0.00041 0.00281 0.000001000.00000 55 D9 0.01170 -0.00230 0.000001000.00000 56 D10 -0.01212 0.03896 0.000001000.00000 57 D11 -0.01117 0.02426 0.000001000.00000 58 D12 0.00011 0.01915 0.000001000.00000 59 D13 -0.00094 0.03482 0.000001000.00000 60 D14 0.00001 0.02012 0.000001000.00000 61 D15 0.01129 0.01501 0.000001000.00000 62 D16 0.05518 0.01191 0.000001000.00000 63 D17 0.16649 0.09758 0.000001000.00000 64 D18 -0.01332 -0.07153 0.000001000.00000 65 D19 0.05290 0.02493 0.000001000.00000 66 D20 0.16421 0.11060 0.000001000.00000 67 D21 -0.01560 -0.05850 0.000001000.00000 68 D22 0.00052 0.01853 0.000001000.00000 69 D23 0.00094 0.01627 0.000001000.00000 70 D24 0.01206 0.02152 0.000001000.00000 71 D25 -0.01167 0.01626 0.000001000.00000 72 D26 -0.01125 0.01400 0.000001000.00000 73 D27 -0.00013 0.01925 0.000001000.00000 74 D28 -0.00045 0.02249 0.000001000.00000 75 D29 -0.00003 0.02023 0.000001000.00000 76 D30 0.01110 0.02548 0.000001000.00000 77 D31 -0.05505 -0.02893 0.000001000.00000 78 D32 -0.05285 -0.04193 0.000001000.00000 79 D33 0.01339 0.05706 0.000001000.00000 80 D34 0.01559 0.04407 0.000001000.00000 81 D35 -0.16652 -0.10990 0.000001000.00000 82 D36 -0.16432 -0.12289 0.000001000.00000 83 D37 -0.05422 -0.08693 0.000001000.00000 84 D38 0.01410 0.02980 0.000001000.00000 85 D39 -0.16583 -0.10080 0.000001000.00000 86 D40 -0.05241 -0.07363 0.000001000.00000 87 D41 0.01591 0.04310 0.000001000.00000 88 D42 -0.16402 -0.08749 0.000001000.00000 RFO step: Lambda0=7.526421302D-07 Lambda=-4.79296730D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187109 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60945 0.00020 0.00000 0.00076 0.00077 2.61021 R2 4.04445 0.00021 0.00000 -0.00062 -0.00062 4.04383 R3 2.02936 0.00002 0.00000 0.00005 0.00005 2.02941 R4 2.02995 0.00004 0.00000 0.00009 0.00009 2.03004 R5 2.61074 0.00045 0.00000 0.00042 0.00042 2.61116 R6 2.03411 -0.00005 0.00000 0.00008 0.00008 2.03419 R7 4.04045 -0.00017 0.00000 0.00018 0.00018 4.04063 R8 2.02947 0.00003 0.00000 0.00002 0.00002 2.02949 R9 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R10 2.61025 0.00044 0.00000 0.00049 0.00049 2.61074 R11 2.03011 0.00002 0.00000 0.00002 0.00002 2.03013 R12 2.02940 0.00003 0.00000 0.00003 0.00003 2.02943 R13 2.60994 0.00021 0.00000 0.00069 0.00069 2.61063 R14 2.03411 -0.00005 0.00000 0.00008 0.00008 2.03419 R15 2.02986 0.00004 0.00000 0.00009 0.00009 2.02995 R16 2.02943 0.00003 0.00000 0.00005 0.00005 2.02948 A1 1.80383 -0.00006 0.00000 -0.00004 -0.00004 1.80379 A2 2.08887 0.00003 0.00000 -0.00023 -0.00023 2.08864 A3 2.07392 0.00002 0.00000 0.00043 0.00043 2.07434 A4 1.76164 0.00007 0.00000 -0.00061 -0.00061 1.76103 A5 1.59683 -0.00007 0.00000 0.00033 0.00033 1.59716 A6 2.00204 -0.00002 0.00000 -0.00001 -0.00001 2.00203 A7 2.12308 0.00020 0.00000 -0.00015 -0.00015 2.12293 A8 2.05047 -0.00008 0.00000 -0.00021 -0.00021 2.05025 A9 2.05075 -0.00012 0.00000 -0.00029 -0.00029 2.05046 A10 1.80580 -0.00002 0.00000 -0.00041 -0.00041 1.80539 A11 2.08674 0.00001 0.00000 0.00050 0.00050 2.08724 A12 2.07484 0.00001 0.00000 -0.00006 -0.00006 2.07478 A13 1.76564 0.00002 0.00000 -0.00056 -0.00056 1.76508 A14 1.59501 -0.00002 0.00000 -0.00042 -0.00042 1.59459 A15 2.00111 0.00000 0.00000 0.00026 0.00026 2.00137 A16 1.80455 -0.00001 0.00000 -0.00017 -0.00017 1.80437 A17 1.59740 -0.00002 0.00000 -0.00081 -0.00081 1.59659 A18 1.76328 0.00000 0.00000 -0.00024 -0.00024 1.76304 A19 2.07319 0.00000 0.00000 0.00021 0.00021 2.07339 A20 2.08873 0.00001 0.00000 0.00019 0.00019 2.08892 A21 2.00138 0.00000 0.00000 0.00022 0.00022 2.00160 A22 2.12305 0.00020 0.00000 -0.00014 -0.00014 2.12291 A23 2.05064 -0.00011 0.00000 -0.00019 -0.00019 2.05044 A24 2.05061 -0.00010 0.00000 -0.00032 -0.00032 2.05029 A25 1.80509 -0.00007 0.00000 -0.00028 -0.00028 1.80481 A26 1.59443 -0.00007 0.00000 0.00071 0.00071 1.59515 A27 1.76400 0.00008 0.00000 -0.00093 -0.00093 1.76308 A28 2.07553 0.00002 0.00000 0.00017 0.00017 2.07570 A29 2.08691 0.00002 0.00000 0.00008 0.00008 2.08699 A30 2.00177 -0.00002 0.00000 0.00003 0.00003 2.00180 D1 1.13491 -0.00006 0.00000 -0.00059 -0.00059 1.13432 D2 -1.63561 0.00000 0.00000 0.00144 0.00143 -1.63417 D3 3.07365 0.00000 0.00000 -0.00149 -0.00149 3.07216 D4 0.30313 0.00005 0.00000 0.00054 0.00054 0.30367 D5 -0.59775 0.00005 0.00000 -0.00110 -0.00110 -0.59885 D6 2.91491 0.00011 0.00000 0.00092 0.00092 2.91584 D7 -0.01154 0.00004 0.00000 0.00253 0.00253 -0.00900 D8 -2.10933 0.00005 0.00000 0.00220 0.00220 -2.10713 D9 2.15810 0.00007 0.00000 0.00212 0.00212 2.16021 D10 -2.18184 0.00000 0.00000 0.00306 0.00306 -2.17878 D11 2.00356 0.00001 0.00000 0.00272 0.00272 2.00628 D12 -0.01220 0.00003 0.00000 0.00264 0.00264 -0.00956 D13 2.08506 0.00002 0.00000 0.00307 0.00307 2.08813 D14 -0.01273 0.00003 0.00000 0.00273 0.00273 -0.01000 D15 -2.02849 0.00006 0.00000 0.00265 0.00265 -2.02584 D16 -1.12436 0.00000 0.00000 -0.00176 -0.00176 -1.12612 D17 -3.06845 -0.00002 0.00000 -0.00101 -0.00101 -3.06946 D18 0.60762 -0.00004 0.00000 -0.00252 -0.00252 0.60510 D19 1.64610 -0.00005 0.00000 -0.00377 -0.00377 1.64233 D20 -0.29798 -0.00006 0.00000 -0.00303 -0.00303 -0.30101 D21 -2.90510 -0.00008 0.00000 -0.00453 -0.00453 -2.90963 D22 -0.01159 0.00004 0.00000 0.00255 0.00255 -0.00904 D23 2.08453 0.00003 0.00000 0.00251 0.00251 2.08703 D24 -2.18271 0.00002 0.00000 0.00252 0.00252 -2.18019 D25 2.15883 0.00005 0.00000 0.00270 0.00270 2.16153 D26 -2.02824 0.00004 0.00000 0.00265 0.00265 -2.02558 D27 -0.01229 0.00003 0.00000 0.00266 0.00266 -0.00963 D28 -2.10895 0.00004 0.00000 0.00280 0.00280 -2.10614 D29 -0.01283 0.00003 0.00000 0.00276 0.00276 -0.01007 D30 2.00312 0.00003 0.00000 0.00277 0.00277 2.00589 D31 1.13531 -0.00003 0.00000 -0.00067 -0.00067 1.13464 D32 -1.63516 0.00002 0.00000 0.00135 0.00135 -1.63381 D33 -0.59821 0.00000 0.00000 0.00032 0.00032 -0.59789 D34 2.91450 0.00004 0.00000 0.00234 0.00234 2.91684 D35 3.07653 -0.00003 0.00000 -0.00100 -0.00100 3.07552 D36 0.30605 0.00002 0.00000 0.00102 0.00102 0.30707 D37 -1.12404 0.00002 0.00000 -0.00181 -0.00181 -1.12585 D38 0.60706 -0.00010 0.00000 -0.00107 -0.00107 0.60599 D39 -3.06567 -0.00004 0.00000 -0.00050 -0.00050 -3.06617 D40 1.64644 -0.00002 0.00000 -0.00381 -0.00381 1.64263 D41 -2.90564 -0.00014 0.00000 -0.00307 -0.00307 -2.90871 D42 -0.29519 -0.00009 0.00000 -0.00250 -0.00250 -0.29769 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.005803 0.001800 NO RMS Displacement 0.001871 0.001200 NO Predicted change in Energy=-2.020493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074273 0.618060 -2.494422 2 6 0 -0.051840 1.156689 -1.737850 3 6 0 0.632671 0.403338 -0.803409 4 6 0 -0.865855 -0.072357 0.645750 5 6 0 -1.996872 0.548542 0.151834 6 6 0 -2.575499 0.158339 -1.040405 7 1 0 -1.627669 1.247901 -3.165505 8 1 0 -0.026129 2.227224 -1.628181 9 1 0 -2.214659 1.540643 0.508257 10 1 0 -2.556946 -0.880964 -1.311355 11 1 0 -3.412335 0.708319 -1.428481 12 1 0 -1.009860 -0.411258 -2.795037 13 1 0 1.376479 0.871811 -0.186419 14 1 0 0.806578 -0.637774 -1.003040 15 1 0 -0.736842 -1.125040 0.474494 16 1 0 -0.406591 0.295456 1.544142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381265 0.000000 3 C 2.412321 1.381764 0.000000 4 C 3.221924 2.802628 2.138207 0.000000 5 C 2.803335 2.779190 2.801441 1.381545 0.000000 6 C 2.139904 2.802140 3.226229 2.412307 1.381485 7 H 1.073918 2.128322 3.376673 4.104766 3.410300 8 H 2.106749 1.076446 2.107327 3.341254 3.141696 9 H 3.341814 3.141688 3.334849 2.107118 1.076445 10 H 2.417652 3.257221 3.475788 2.709962 2.120870 11 H 2.571169 3.404361 4.104364 3.375863 2.127547 12 H 1.074250 2.119883 2.707038 3.460434 3.252607 13 H 3.376012 2.127954 1.073962 2.571385 3.405645 14 H 2.709048 2.120595 1.074248 2.415624 3.255827 15 H 3.459294 3.251150 2.417548 1.074297 2.119590 16 H 4.106078 3.411605 2.569572 1.073927 2.128749 6 7 8 9 10 6 C 0.000000 7 H 2.569354 0.000000 8 H 3.335425 2.426390 0.000000 9 H 2.106971 3.731860 3.134553 0.000000 10 H 1.074201 2.972120 4.020728 3.048332 0.000000 11 H 1.073953 2.548221 3.716630 2.424489 1.808654 12 H 2.419587 1.808797 3.048093 4.021593 2.194405 13 H 4.105663 4.247506 2.425517 3.718358 4.450791 14 H 3.474715 3.762657 3.048347 4.019626 3.386369 15 H 2.706038 4.435540 4.020451 3.048106 2.561564 16 H 3.376811 4.957717 3.733647 2.427480 3.763224 11 12 13 14 15 11 H 0.000000 12 H 2.982082 0.000000 13 H 4.949969 3.761086 0.000000 14 H 4.448842 2.561642 1.808453 0.000000 15 H 3.760423 3.357656 2.981668 2.191502 0.000000 16 H 4.247522 4.437550 2.550758 2.971672 1.808596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064619 1.209354 -0.182830 2 6 0 1.389577 0.006917 0.414196 3 6 0 1.074409 -1.202931 -0.174199 4 6 0 -1.063772 -1.209478 -0.182617 5 6 0 -1.389579 -0.006848 0.414208 6 6 0 -1.075258 1.202788 -0.174421 7 1 0 1.266885 2.130094 0.331588 8 1 0 1.567242 0.011656 1.475868 9 1 0 -1.567227 -0.011208 1.475885 10 1 0 -1.105869 1.283129 -1.245176 11 1 0 -1.281234 2.116974 0.350186 12 1 0 1.088512 1.279147 -1.254545 13 1 0 1.282497 -2.117347 0.349192 14 1 0 1.104427 -1.282429 -1.245081 15 1 0 -1.087051 -1.278348 -1.254451 16 1 0 -1.268159 -2.130482 0.330506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356776 3.7604101 2.3813596 Standard basis: 3-21G (6D, 7F) There are 74 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 228.8562765916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.602798522 A.U. after 10 cycles Convg = 0.5529D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121692 0.000290657 -0.000082558 2 6 -0.000022671 -0.000160753 -0.000159348 3 6 -0.000005959 0.000026578 0.000167599 4 6 0.000138467 0.000048710 0.000023318 5 6 -0.000153156 -0.000179280 -0.000131804 6 6 -0.000151089 0.000230706 0.000188210 7 1 0.000078297 0.000000105 -0.000072062 8 1 -0.000047273 -0.000084035 0.000055071 9 1 0.000082966 -0.000046425 -0.000058802 10 1 0.000136070 0.000005108 -0.000015458 11 1 -0.000108642 -0.000126797 0.000036430 12 1 -0.000063522 -0.000019815 0.000049132 13 1 0.000050364 -0.000036296 -0.000023921 14 1 -0.000018698 0.000016777 -0.000050309 15 1 -0.000004139 -0.000001661 0.000068549 16 1 -0.000032707 0.000036420 0.000005953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290657 RMS 0.000101954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190740 RMS 0.000056192 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 --- -0.16146 0.00441 0.01424 0.01640 0.01722 Eigenvalues --- 0.02062 0.04107 0.04136 0.05301 0.05809 Eigenvalues --- 0.06292 0.06465 0.06607 0.06658 0.07227 Eigenvalues --- 0.07767 0.07877 0.08191 0.08288 0.08700 Eigenvalues --- 0.09591 0.09933 0.13463 0.14975 0.14981 Eigenvalues --- 0.15920 0.19258 0.24509 0.36025 0.36030 Eigenvalues --- 0.36030 0.36057 0.36059 0.36059 0.36099 Eigenvalues --- 0.36250 0.36367 0.37177 0.39342 0.39813 Eigenvalues --- 0.41578 0.503941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.65344 -0.51188 -0.18181 -0.18130 0.17064 R13 D36 D20 A10 A1 1 0.16993 -0.12553 0.12317 -0.09972 0.09926 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06448 0.17064 -0.00024 -0.16146 2 R2 -0.57973 -0.51188 0.00008 0.00441 3 R3 0.00416 -0.00168 0.00000 0.01424 4 R4 0.00345 -0.00072 0.00001 0.01640 5 R5 -0.06466 -0.18181 0.00006 0.01722 6 R6 0.00000 0.02019 0.00000 0.02062 7 R7 0.57915 0.65344 -0.00010 0.04107 8 R8 -0.00418 -0.00469 -0.00001 0.04136 9 R9 -0.00346 -0.00442 -0.00002 0.05301 10 R10 -0.06455 -0.18130 -0.00011 0.05809 11 R11 -0.00347 -0.00455 -0.00001 0.06292 12 R12 -0.00418 -0.00462 0.00000 0.06465 13 R13 0.06459 0.16993 -0.00002 0.06607 14 R14 0.00000 0.02021 0.00001 0.06658 15 R15 0.00345 -0.00059 0.00001 0.07227 16 R16 0.00417 -0.00175 0.00004 0.07767 17 A1 0.10840 0.09926 0.00000 0.07877 18 A2 -0.04594 -0.05044 0.00002 0.08191 19 A3 -0.02033 -0.01159 0.00000 0.08288 20 A4 0.04615 -0.02301 0.00000 0.08700 21 A5 0.00866 0.05648 -0.00001 0.09591 22 A6 -0.01825 -0.00490 -0.00003 0.09933 23 A7 0.00047 -0.03578 0.00020 0.13463 24 A8 -0.01017 0.02019 0.00000 0.14975 25 A9 0.00963 0.02314 -0.00001 0.14981 26 A10 -0.10797 -0.09972 0.00000 0.15920 27 A11 0.04605 0.04386 -0.00001 0.19258 28 A12 0.02067 0.01709 0.00033 0.24509 29 A13 -0.04615 -0.01684 -0.00001 0.36025 30 A14 -0.00912 -0.02526 0.00000 0.36030 31 A15 0.01836 0.01240 0.00000 0.36030 32 A16 -0.10795 -0.09823 0.00000 0.36057 33 A17 -0.00917 -0.02866 0.00000 0.36059 34 A18 -0.04617 -0.01286 0.00000 0.36059 35 A19 0.02040 0.01911 0.00001 0.36099 36 A20 0.04618 0.04119 0.00000 0.36250 37 A21 0.01833 0.01184 0.00000 0.36367 38 A22 -0.00057 -0.03680 -0.00017 0.37177 39 A23 0.01014 0.02334 0.00000 0.39342 40 A24 -0.00966 0.02093 0.00007 0.39813 41 A25 0.10842 0.09744 0.00000 0.41578 42 A26 0.00862 0.05979 -0.00003 0.50394 43 A27 0.04614 -0.02679 0.000001000.00000 44 A28 -0.02060 -0.01406 0.000001000.00000 45 A29 -0.04581 -0.04747 0.000001000.00000 46 A30 -0.01827 -0.00441 0.000001000.00000 47 D1 0.05418 0.06689 0.000001000.00000 48 D2 0.05241 0.03874 0.000001000.00000 49 D3 0.16592 0.08403 0.000001000.00000 50 D4 0.16415 0.05588 0.000001000.00000 51 D5 -0.01412 -0.05568 0.000001000.00000 52 D6 -0.01589 -0.08383 0.000001000.00000 53 D7 -0.00043 0.00757 0.000001000.00000 54 D8 0.00042 -0.01140 0.000001000.00000 55 D9 0.01168 -0.01725 0.000001000.00000 56 D10 -0.01200 0.03353 0.000001000.00000 57 D11 -0.01115 0.01456 0.000001000.00000 58 D12 0.00010 0.00870 0.000001000.00000 59 D13 -0.00084 0.02858 0.000001000.00000 60 D14 0.00001 0.00961 0.000001000.00000 61 D15 0.01127 0.00375 0.000001000.00000 62 D16 0.05513 0.02553 0.000001000.00000 63 D17 0.16649 0.09562 0.000001000.00000 64 D18 -0.01337 -0.05841 0.000001000.00000 65 D19 0.05287 0.05308 0.000001000.00000 66 D20 0.16423 0.12317 0.000001000.00000 67 D21 -0.01563 -0.03086 0.000001000.00000 68 D22 0.00041 0.00820 0.000001000.00000 69 D23 0.00089 0.00332 0.000001000.00000 70 D24 0.01201 0.00737 0.000001000.00000 71 D25 -0.01171 0.00941 0.000001000.00000 72 D26 -0.01123 0.00453 0.000001000.00000 73 D27 -0.00011 0.00859 0.000001000.00000 74 D28 -0.00051 0.01432 0.000001000.00000 75 D29 -0.00003 0.00944 0.000001000.00000 76 D30 0.01109 0.01350 0.000001000.00000 77 D31 -0.05506 -0.03252 0.000001000.00000 78 D32 -0.05284 -0.06001 0.000001000.00000 79 D33 0.01340 0.05373 0.000001000.00000 80 D34 0.01561 0.02625 0.000001000.00000 81 D35 -0.16655 -0.09805 0.000001000.00000 82 D36 -0.16433 -0.12553 0.000001000.00000 83 D37 -0.05424 -0.07439 0.000001000.00000 84 D38 0.01410 0.05042 0.000001000.00000 85 D39 -0.16586 -0.08678 0.000001000.00000 86 D40 -0.05242 -0.04641 0.000001000.00000 87 D41 0.01591 0.07840 0.000001000.00000 88 D42 -0.16404 -0.05880 0.000001000.00000 RFO step: Lambda0=3.692510325D-07 Lambda=-2.99971738D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239532 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61021 -0.00011 0.00000 0.00010 0.00010 2.61032 R2 4.04383 0.00019 0.00000 -0.00103 -0.00103 4.04280 R3 2.02941 0.00000 0.00000 0.00003 0.00003 2.02944 R4 2.03004 0.00000 0.00000 0.00004 0.00004 2.03008 R5 2.61116 0.00007 0.00000 -0.00031 -0.00031 2.61085 R6 2.03419 -0.00008 0.00000 -0.00008 -0.00008 2.03411 R7 4.04063 -0.00004 0.00000 0.00015 0.00015 4.04077 R8 2.02949 0.00001 0.00000 0.00000 0.00000 2.02949 R9 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03003 R10 2.61074 0.00007 0.00000 -0.00014 -0.00014 2.61060 R11 2.03013 -0.00001 0.00000 -0.00003 -0.00003 2.03010 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02943 R13 2.61063 -0.00011 0.00000 -0.00006 -0.00006 2.61057 R14 2.03419 -0.00008 0.00000 -0.00008 -0.00008 2.03411 R15 2.02995 0.00000 0.00000 0.00007 0.00007 2.03002 R16 2.02948 0.00001 0.00000 0.00002 0.00002 2.02950 A1 1.80379 -0.00003 0.00000 0.00022 0.00022 1.80400 A2 2.08864 0.00001 0.00000 -0.00028 -0.00028 2.08836 A3 2.07434 -0.00001 0.00000 0.00004 0.00004 2.07439 A4 1.76103 0.00010 0.00000 0.00056 0.00056 1.76159 A5 1.59716 -0.00006 0.00000 -0.00006 -0.00006 1.59710 A6 2.00203 -0.00001 0.00000 -0.00013 -0.00013 2.00190 A7 2.12293 0.00017 0.00000 0.00013 0.00012 2.12305 A8 2.05025 -0.00008 0.00000 -0.00018 -0.00018 2.05007 A9 2.05046 -0.00009 0.00000 -0.00028 -0.00028 2.05019 A10 1.80539 -0.00001 0.00000 -0.00040 -0.00040 1.80499 A11 2.08724 -0.00001 0.00000 0.00040 0.00040 2.08764 A12 2.07478 -0.00001 0.00000 -0.00026 -0.00026 2.07452 A13 1.76508 0.00004 0.00000 -0.00029 -0.00028 1.76480 A14 1.59459 0.00001 0.00000 0.00001 0.00001 1.59460 A15 2.00137 0.00000 0.00000 0.00020 0.00020 2.00157 A16 1.80437 0.00000 0.00000 0.00002 0.00001 1.80439 A17 1.59659 0.00001 0.00000 -0.00063 -0.00063 1.59596 A18 1.76304 0.00004 0.00000 0.00025 0.00025 1.76329 A19 2.07339 -0.00001 0.00000 0.00026 0.00026 2.07365 A20 2.08892 -0.00001 0.00000 -0.00020 -0.00020 2.08872 A21 2.00160 0.00000 0.00000 0.00013 0.00013 2.00173 A22 2.12291 0.00017 0.00000 0.00014 0.00014 2.12305 A23 2.05044 -0.00009 0.00000 -0.00019 -0.00019 2.05026 A24 2.05029 -0.00008 0.00000 -0.00028 -0.00028 2.05001 A25 1.80481 -0.00004 0.00000 -0.00018 -0.00019 1.80462 A26 1.59515 -0.00006 0.00000 0.00058 0.00058 1.59573 A27 1.76308 0.00010 0.00000 0.00002 0.00002 1.76310 A28 2.07570 -0.00001 0.00000 -0.00046 -0.00046 2.07524 A29 2.08699 0.00002 0.00000 0.00030 0.00030 2.08729 A30 2.00180 0.00000 0.00000 -0.00006 -0.00006 2.00175 D1 1.13432 -0.00006 0.00000 -0.00153 -0.00153 1.13279 D2 -1.63417 -0.00004 0.00000 -0.00046 -0.00046 -1.63464 D3 3.07216 0.00004 0.00000 -0.00082 -0.00082 3.07135 D4 0.30367 0.00007 0.00000 0.00025 0.00025 0.30392 D5 -0.59885 0.00004 0.00000 -0.00160 -0.00160 -0.60046 D6 2.91584 0.00006 0.00000 -0.00054 -0.00054 2.91530 D7 -0.00900 0.00003 0.00000 0.00367 0.00367 -0.00533 D8 -2.10713 0.00007 0.00000 0.00401 0.00401 -2.10312 D9 2.16021 0.00007 0.00000 0.00394 0.00394 2.16415 D10 -2.17878 -0.00002 0.00000 0.00367 0.00367 -2.17511 D11 2.00628 0.00002 0.00000 0.00401 0.00401 2.01028 D12 -0.00956 0.00003 0.00000 0.00393 0.00393 -0.00563 D13 2.08813 -0.00001 0.00000 0.00374 0.00374 2.09186 D14 -0.01000 0.00003 0.00000 0.00408 0.00408 -0.00592 D15 -2.02584 0.00004 0.00000 0.00400 0.00400 -2.02184 D16 -1.12612 0.00003 0.00000 -0.00184 -0.00184 -1.12796 D17 -3.06946 -0.00001 0.00000 -0.00140 -0.00140 -3.07086 D18 0.60510 0.00003 0.00000 -0.00216 -0.00216 0.60294 D19 1.64233 0.00000 0.00000 -0.00289 -0.00289 1.63944 D20 -0.30101 -0.00003 0.00000 -0.00245 -0.00245 -0.30345 D21 -2.90963 0.00001 0.00000 -0.00321 -0.00321 -2.91284 D22 -0.00904 0.00003 0.00000 0.00371 0.00371 -0.00533 D23 2.08703 0.00002 0.00000 0.00380 0.00380 2.09083 D24 -2.18019 0.00002 0.00000 0.00381 0.00381 -2.17638 D25 2.16153 0.00003 0.00000 0.00387 0.00387 2.16540 D26 -2.02558 0.00002 0.00000 0.00396 0.00396 -2.02163 D27 -0.00963 0.00003 0.00000 0.00398 0.00398 -0.00565 D28 -2.10614 0.00004 0.00000 0.00404 0.00404 -2.10210 D29 -0.01007 0.00003 0.00000 0.00413 0.00413 -0.00594 D30 2.00589 0.00003 0.00000 0.00415 0.00415 2.01004 D31 1.13464 -0.00005 0.00000 -0.00167 -0.00167 1.13297 D32 -1.63381 -0.00003 0.00000 -0.00062 -0.00062 -1.63444 D33 -0.59789 -0.00005 0.00000 -0.00102 -0.00102 -0.59891 D34 2.91684 -0.00003 0.00000 0.00003 0.00003 2.91687 D35 3.07552 -0.00001 0.00000 -0.00144 -0.00144 3.07408 D36 0.30707 0.00001 0.00000 -0.00039 -0.00039 0.30668 D37 -1.12585 0.00004 0.00000 -0.00191 -0.00191 -1.12776 D38 0.60599 -0.00006 0.00000 -0.00148 -0.00148 0.60451 D39 -3.06617 -0.00007 0.00000 -0.00195 -0.00195 -3.06812 D40 1.64263 0.00002 0.00000 -0.00294 -0.00294 1.63969 D41 -2.90871 -0.00009 0.00000 -0.00251 -0.00251 -2.91123 D42 -0.29769 -0.00009 0.00000 -0.00298 -0.00298 -0.30066 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007447 0.001800 NO RMS Displacement 0.002396 0.001200 NO Predicted change in Energy=-1.315593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074796 0.619772 -2.494293 2 6 0 -0.051634 1.156561 -1.737298 3 6 0 0.632422 0.401676 -0.804003 4 6 0 -0.865866 -0.070769 0.646580 5 6 0 -1.997033 0.548611 0.151313 6 6 0 -2.574732 0.156751 -1.040796 7 1 0 -1.628106 1.251338 -3.163850 8 1 0 -0.025641 2.226839 -1.625628 9 1 0 -2.215146 1.541268 0.505853 10 1 0 -2.553790 -0.882762 -1.310912 11 1 0 -3.412941 0.704414 -1.429217 12 1 0 -1.010740 -0.408846 -2.797450 13 1 0 1.377785 0.868176 -0.187397 14 1 0 0.803505 -0.639797 -1.004181 15 1 0 -0.736100 -1.123700 0.477527 16 1 0 -0.406829 0.299397 1.544125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381320 0.000000 3 C 2.412310 1.381602 0.000000 4 C 3.222666 2.802174 2.138284 0.000000 5 C 2.802644 2.778674 2.801473 1.381470 0.000000 6 C 2.139358 2.801920 3.225197 2.412307 1.381453 7 H 1.073934 2.128214 3.376506 4.104674 3.408847 8 H 2.106649 1.076403 2.106973 3.338848 3.140120 9 H 3.339226 3.140145 3.335122 2.106899 1.076403 10 H 2.417730 3.255983 3.472562 2.709279 2.120591 11 H 2.570695 3.405544 4.104571 3.376008 2.127709 12 H 1.074273 2.119977 2.707537 3.463615 3.253414 13 H 3.376185 2.128050 1.073960 2.571206 3.406793 14 H 2.708313 2.120288 1.074247 2.415699 3.254303 15 H 3.462098 3.251696 2.417011 1.074282 2.119667 16 H 4.105806 3.410077 2.569866 1.073930 2.128563 6 7 8 9 10 6 C 0.000000 7 H 2.569354 0.000000 8 H 3.335440 2.426030 0.000000 9 H 2.106731 3.727653 3.131637 0.000000 10 H 1.074238 2.973996 4.019975 3.048153 0.000000 11 H 1.073964 2.548276 3.718892 2.424775 1.808663 12 H 2.419051 1.808757 3.048020 4.020616 2.194401 13 H 4.105704 4.247525 2.425712 3.720592 4.448072 14 H 3.471068 3.762086 3.048160 4.018645 3.380022 15 H 2.706552 4.438029 4.019219 3.048022 2.561360 16 H 3.376680 4.956081 3.729299 2.426987 3.762735 11 12 13 14 15 11 H 0.000000 12 H 2.980265 0.000000 13 H 4.951766 3.761411 0.000000 14 H 4.445893 2.561374 1.808567 0.000000 15 H 3.760738 3.363320 2.979630 2.190891 0.000000 16 H 4.247530 4.440224 2.550789 2.973358 1.808661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066411 1.208144 -0.181076 2 6 0 1.389326 0.004217 0.414179 3 6 0 1.072405 -1.204152 -0.175929 4 6 0 -1.065869 -1.208249 -0.180904 5 6 0 -1.389335 -0.004210 0.414173 6 6 0 -1.072937 1.204042 -0.176108 7 1 0 1.269507 2.127593 0.335354 8 1 0 1.565782 0.007043 1.476016 9 1 0 -1.565825 -0.006700 1.476006 10 1 0 -1.102354 1.282151 -1.247099 11 1 0 -1.278734 2.119538 0.346304 12 1 0 1.092040 1.280012 -1.252636 13 1 0 1.279995 -2.119907 0.345311 14 1 0 1.100612 -1.281341 -1.247028 15 1 0 -1.090271 -1.279175 -1.252564 16 1 0 -1.270757 -2.127967 0.334329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357335 3.7615121 2.3818011 Standard basis: 3-21G (6D, 7F) There are 74 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 228.8711303795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.602800461 A.U. after 10 cycles Convg = 0.5339D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013793 0.000196776 -0.000090608 2 6 0.000001168 -0.000101520 -0.000079297 3 6 0.000053019 0.000017365 0.000075479 4 6 0.000073771 0.000017596 0.000060146 5 6 -0.000077453 -0.000110872 -0.000067326 6 6 -0.000146392 0.000149604 0.000073231 7 1 0.000076971 -0.000009916 -0.000068914 8 1 0.000003691 -0.000037529 0.000003785 9 1 0.000026991 -0.000034998 0.000002815 10 1 0.000089214 0.000012201 -0.000009538 11 1 -0.000069164 -0.000098297 0.000028872 12 1 -0.000052496 -0.000004538 0.000047754 13 1 0.000017097 -0.000028652 -0.000007218 14 1 0.000033946 0.000020468 -0.000053718 15 1 -0.000015676 -0.000005023 0.000077566 16 1 -0.000028481 0.000017332 0.000006971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196776 RMS 0.000066092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159829 RMS 0.000043322 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15073 0.00312 0.01424 0.01653 0.01842 Eigenvalues --- 0.02064 0.03132 0.04135 0.05228 0.05344 Eigenvalues --- 0.06295 0.06465 0.06603 0.06686 0.07263 Eigenvalues --- 0.07601 0.07876 0.08181 0.08287 0.08700 Eigenvalues --- 0.09569 0.09970 0.11190 0.14974 0.14976 Eigenvalues --- 0.15918 0.19259 0.22270 0.36024 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36100 Eigenvalues --- 0.36246 0.36367 0.36720 0.39341 0.39776 Eigenvalues --- 0.41577 0.506041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61144 -0.55969 -0.18085 -0.18013 0.17354 R13 A1 A10 A25 D41 1 0.17258 0.10090 -0.09939 0.09864 0.09787 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 0.17354 -0.00014 -0.15073 2 R2 -0.57965 -0.55969 0.00008 0.00312 3 R3 0.00417 -0.00120 0.00000 0.01424 4 R4 0.00346 -0.00143 0.00001 0.01653 5 R5 -0.06463 -0.18085 0.00004 0.01842 6 R6 0.00000 0.01960 0.00000 0.02064 7 R7 0.57923 0.61144 -0.00021 0.03132 8 R8 -0.00418 -0.00475 0.00000 0.04135 9 R9 -0.00346 -0.00417 -0.00007 0.05228 10 R10 -0.06456 -0.18013 0.00004 0.05344 11 R11 -0.00347 -0.00452 0.00000 0.06295 12 R12 -0.00418 -0.00443 0.00000 0.06465 13 R13 0.06458 0.17258 0.00000 0.06603 14 R14 0.00000 0.01961 0.00001 0.06686 15 R15 0.00345 -0.00108 -0.00001 0.07263 16 R16 0.00417 -0.00152 0.00008 0.07601 17 A1 0.10834 0.10090 0.00000 0.07876 18 A2 -0.04594 -0.06234 0.00004 0.08181 19 A3 -0.02042 -0.00215 0.00001 0.08287 20 A4 0.04616 -0.05097 0.00000 0.08700 21 A5 0.00874 0.08327 -0.00002 0.09569 22 A6 -0.01828 -0.00146 0.00002 0.09970 23 A7 0.00026 -0.04361 0.00020 0.11190 24 A8 -0.01004 0.01695 0.00002 0.14974 25 A9 0.00974 0.02736 0.00000 0.14976 26 A10 -0.10805 -0.09939 0.00000 0.15918 27 A11 0.04606 0.04720 0.00000 0.19259 28 A12 0.02056 0.00486 0.00016 0.22270 29 A13 -0.04614 -0.00836 0.00000 0.36024 30 A14 -0.00906 -0.01222 0.00000 0.36030 31 A15 0.01833 0.00985 0.00000 0.36030 32 A16 -0.10801 -0.09774 -0.00001 0.36056 33 A17 -0.00912 -0.01927 0.00000 0.36059 34 A18 -0.04614 0.00199 0.00000 0.36059 35 A19 0.02041 0.00782 -0.00001 0.36100 36 A20 0.04613 0.04280 -0.00001 0.36246 37 A21 0.01831 0.00867 0.00000 0.36367 38 A22 -0.00034 -0.04456 -0.00007 0.36720 39 A23 0.01003 0.02560 0.00000 0.39341 40 A24 -0.00975 0.01941 0.00002 0.39776 41 A25 0.10837 0.09864 0.00000 0.41577 42 A26 0.00868 0.09024 0.00009 0.50604 43 A27 0.04615 -0.06102 0.000001000.00000 44 A28 -0.02058 -0.00553 0.000001000.00000 45 A29 -0.04588 -0.05756 0.000001000.00000 46 A30 -0.01830 -0.00024 0.000001000.00000 47 D1 0.05434 0.07246 0.000001000.00000 48 D2 0.05249 0.06396 0.000001000.00000 49 D3 0.16602 0.05027 0.000001000.00000 50 D4 0.16417 0.04178 0.000001000.00000 51 D5 -0.01399 -0.08608 0.000001000.00000 52 D6 -0.01584 -0.09458 0.000001000.00000 53 D7 -0.00027 0.00152 0.000001000.00000 54 D8 0.00050 -0.03541 0.000001000.00000 55 D9 0.01174 -0.04836 0.000001000.00000 56 D10 -0.01192 0.05161 0.000001000.00000 57 D11 -0.01115 0.01468 0.000001000.00000 58 D12 0.00008 0.00173 0.000001000.00000 59 D13 -0.00076 0.04043 0.000001000.00000 60 D14 0.00001 0.00350 0.000001000.00000 61 D15 0.01125 -0.00945 0.000001000.00000 62 D16 0.05496 0.02725 0.000001000.00000 63 D17 0.16639 0.08500 0.000001000.00000 64 D18 -0.01349 -0.04498 0.000001000.00000 65 D19 0.05277 0.03362 0.000001000.00000 66 D20 0.16421 0.09137 0.000001000.00000 67 D21 -0.01568 -0.03861 0.000001000.00000 68 D22 0.00026 0.00114 0.000001000.00000 69 D23 0.00084 -0.01263 0.000001000.00000 70 D24 0.01196 -0.00788 0.000001000.00000 71 D25 -0.01179 0.00981 0.000001000.00000 72 D26 -0.01122 -0.00396 0.000001000.00000 73 D27 -0.00009 0.00078 0.000001000.00000 74 D28 -0.00059 0.01611 0.000001000.00000 75 D29 -0.00002 0.00235 0.000001000.00000 76 D30 0.01111 0.00709 0.000001000.00000 77 D31 -0.05498 -0.02661 0.000001000.00000 78 D32 -0.05280 -0.03273 0.000001000.00000 79 D33 0.01348 0.05195 0.000001000.00000 80 D34 0.01565 0.04582 0.000001000.00000 81 D35 -0.16648 -0.07251 0.000001000.00000 82 D36 -0.16430 -0.07864 0.000001000.00000 83 D37 -0.05432 -0.07401 0.000001000.00000 84 D38 0.01401 0.09048 0.000001000.00000 85 D39 -0.16594 -0.03989 0.000001000.00000 86 D40 -0.05246 -0.06662 0.000001000.00000 87 D41 0.01587 0.09787 0.000001000.00000 88 D42 -0.16407 -0.03250 0.000001000.00000 RFO step: Lambda0=1.348851475D-07 Lambda=-4.05704276D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00327465 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61032 -0.00001 0.00000 0.00027 0.00027 2.61058 R2 4.04280 0.00016 0.00000 0.00110 0.00110 4.04390 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R4 2.03008 -0.00001 0.00000 0.00001 0.00001 2.03009 R5 2.61085 0.00008 0.00000 -0.00026 -0.00026 2.61059 R6 2.03411 -0.00004 0.00000 -0.00003 -0.00003 2.03407 R7 4.04077 0.00007 0.00000 0.00311 0.00311 4.04389 R8 2.02949 0.00000 0.00000 -0.00006 -0.00006 2.02943 R9 2.03003 0.00000 0.00000 0.00002 0.00002 2.03005 R10 2.61060 0.00008 0.00000 -0.00004 -0.00004 2.61056 R11 2.03010 -0.00001 0.00000 -0.00005 -0.00005 2.03005 R12 2.02943 0.00000 0.00000 -0.00002 -0.00002 2.02942 R13 2.61057 0.00000 0.00000 0.00005 0.00005 2.61062 R14 2.03411 -0.00004 0.00000 -0.00003 -0.00003 2.03407 R15 2.03002 -0.00001 0.00000 0.00007 0.00007 2.03009 R16 2.02950 -0.00001 0.00000 -0.00005 -0.00005 2.02944 A1 1.80400 -0.00002 0.00000 0.00040 0.00039 1.80440 A2 2.08836 0.00000 0.00000 -0.00018 -0.00019 2.08818 A3 2.07439 -0.00001 0.00000 -0.00007 -0.00007 2.07432 A4 1.76159 0.00009 0.00000 0.00233 0.00233 1.76392 A5 1.59710 -0.00006 0.00000 -0.00175 -0.00174 1.59536 A6 2.00190 -0.00001 0.00000 -0.00030 -0.00030 2.00160 A7 2.12305 0.00012 0.00000 0.00072 0.00072 2.12378 A8 2.05007 -0.00006 0.00000 -0.00017 -0.00017 2.04991 A9 2.05019 -0.00006 0.00000 -0.00034 -0.00034 2.04985 A10 1.80499 -0.00001 0.00000 -0.00059 -0.00059 1.80440 A11 2.08764 0.00000 0.00000 0.00039 0.00039 2.08803 A12 2.07452 -0.00001 0.00000 -0.00009 -0.00009 2.07442 A13 1.76480 0.00003 0.00000 -0.00051 -0.00051 1.76429 A14 1.59460 0.00002 0.00000 0.00036 0.00036 1.59496 A15 2.00157 -0.00001 0.00000 0.00008 0.00008 2.00166 A16 1.80439 -0.00001 0.00000 0.00003 0.00003 1.80442 A17 1.59596 0.00001 0.00000 -0.00073 -0.00073 1.59523 A18 1.76329 0.00004 0.00000 0.00056 0.00056 1.76386 A19 2.07365 0.00000 0.00000 0.00073 0.00073 2.07438 A20 2.08872 -0.00001 0.00000 -0.00060 -0.00060 2.08812 A21 2.00173 -0.00001 0.00000 -0.00004 -0.00004 2.00168 A22 2.12305 0.00012 0.00000 0.00073 0.00073 2.12378 A23 2.05026 -0.00007 0.00000 -0.00036 -0.00036 2.04990 A24 2.05001 -0.00005 0.00000 -0.00016 -0.00015 2.04986 A25 1.80462 -0.00002 0.00000 -0.00021 -0.00022 1.80440 A26 1.59573 -0.00005 0.00000 -0.00067 -0.00067 1.59506 A27 1.76310 0.00008 0.00000 0.00127 0.00128 1.76437 A28 2.07524 -0.00001 0.00000 -0.00086 -0.00086 2.07438 A29 2.08729 0.00001 0.00000 0.00078 0.00078 2.08807 A30 2.00175 0.00000 0.00000 -0.00018 -0.00018 2.00157 D1 1.13279 -0.00005 0.00000 -0.00241 -0.00241 1.13038 D2 -1.63464 -0.00005 0.00000 -0.00298 -0.00298 -1.63762 D3 3.07135 0.00005 0.00000 0.00069 0.00069 3.07203 D4 0.30392 0.00006 0.00000 0.00012 0.00012 0.30403 D5 -0.60046 0.00003 0.00000 -0.00055 -0.00055 -0.60100 D6 2.91530 0.00004 0.00000 -0.00112 -0.00112 2.91418 D7 -0.00533 0.00001 0.00000 0.00494 0.00494 -0.00039 D8 -2.10312 0.00005 0.00000 0.00607 0.00607 -2.09705 D9 2.16415 0.00005 0.00000 0.00625 0.00625 2.17040 D10 -2.17511 -0.00002 0.00000 0.00401 0.00401 -2.17111 D11 2.01028 0.00001 0.00000 0.00514 0.00514 2.01542 D12 -0.00563 0.00002 0.00000 0.00532 0.00532 -0.00032 D13 2.09186 -0.00001 0.00000 0.00443 0.00443 2.09630 D14 -0.00592 0.00002 0.00000 0.00556 0.00556 -0.00036 D15 -2.02184 0.00003 0.00000 0.00574 0.00574 -2.01610 D16 -1.12796 0.00003 0.00000 -0.00206 -0.00205 -1.13002 D17 -3.07086 0.00001 0.00000 -0.00120 -0.00120 -3.07206 D18 0.60294 0.00005 0.00000 -0.00201 -0.00201 0.60093 D19 1.63944 0.00003 0.00000 -0.00145 -0.00145 1.63799 D20 -0.30345 0.00000 0.00000 -0.00059 -0.00059 -0.30404 D21 -2.91284 0.00004 0.00000 -0.00140 -0.00140 -2.91425 D22 -0.00533 0.00001 0.00000 0.00497 0.00497 -0.00036 D23 2.09083 0.00001 0.00000 0.00552 0.00552 2.09635 D24 -2.17638 0.00001 0.00000 0.00538 0.00538 -2.17100 D25 2.16540 0.00002 0.00000 0.00495 0.00495 2.17035 D26 -2.02163 0.00002 0.00000 0.00551 0.00551 -2.01612 D27 -0.00565 0.00002 0.00000 0.00536 0.00536 -0.00029 D28 -2.10210 0.00002 0.00000 0.00506 0.00506 -2.09704 D29 -0.00594 0.00002 0.00000 0.00562 0.00562 -0.00032 D30 2.01004 0.00002 0.00000 0.00547 0.00547 2.01551 D31 1.13297 -0.00005 0.00000 -0.00261 -0.00262 1.13035 D32 -1.63444 -0.00004 0.00000 -0.00323 -0.00323 -1.63767 D33 -0.59891 -0.00006 0.00000 -0.00201 -0.00201 -0.60092 D34 2.91687 -0.00005 0.00000 -0.00262 -0.00262 2.91425 D35 3.07408 0.00000 0.00000 -0.00218 -0.00218 3.07190 D36 0.30668 0.00000 0.00000 -0.00279 -0.00279 0.30388 D37 -1.12776 0.00004 0.00000 -0.00222 -0.00222 -1.12998 D38 0.60451 -0.00004 0.00000 -0.00343 -0.00343 0.60107 D39 -3.06812 -0.00005 0.00000 -0.00403 -0.00402 -3.07214 D40 1.63969 0.00003 0.00000 -0.00165 -0.00164 1.63805 D41 -2.91123 -0.00005 0.00000 -0.00286 -0.00286 -2.91409 D42 -0.30066 -0.00006 0.00000 -0.00345 -0.00345 -0.30411 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.010983 0.001800 NO RMS Displacement 0.003275 0.001200 NO Predicted change in Energy=-1.960773D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075372 0.622632 -2.494707 2 6 0 -0.050827 1.156351 -1.737155 3 6 0 0.632742 0.399525 -0.805279 4 6 0 -0.866306 -0.068887 0.648252 5 6 0 -1.997786 0.548334 0.151072 6 6 0 -2.574490 0.154883 -1.041024 7 1 0 -1.627282 1.256342 -3.163382 8 1 0 -0.022692 2.226427 -1.624245 9 1 0 -2.217580 1.540897 0.504784 10 1 0 -2.549122 -0.884612 -1.310978 11 1 0 -3.415376 0.698602 -1.429120 12 1 0 -1.012990 -0.405457 -2.800016 13 1 0 1.379916 0.863688 -0.189155 14 1 0 0.800668 -0.642354 -1.006058 15 1 0 -0.735191 -1.122178 0.482681 16 1 0 -0.407955 0.304735 1.544704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381460 0.000000 3 C 2.412798 1.381465 0.000000 4 C 3.224918 2.802923 2.139932 0.000000 5 C 2.802947 2.779520 2.802932 1.381447 0.000000 6 C 2.139939 2.802929 3.225176 2.412803 1.381479 7 H 1.073927 2.128223 3.376758 4.106564 3.409421 8 H 2.106656 1.076384 2.106625 3.338322 3.141455 9 H 3.338382 3.141494 3.338163 2.106639 1.076385 10 H 2.417631 3.254018 3.468285 2.708479 2.120117 11 H 2.572327 3.409488 4.106810 3.376725 2.128180 12 H 1.074277 2.120065 2.708395 3.467758 3.253992 13 H 3.376702 2.128140 1.073930 2.572248 3.409409 14 H 2.708467 2.120115 1.074255 2.417521 3.253926 15 H 3.467697 3.253878 2.417781 1.074257 2.120076 16 H 4.106501 3.409309 2.571859 1.073921 2.128172 6 7 8 9 10 6 C 0.000000 7 H 2.571928 0.000000 8 H 3.338130 2.425844 0.000000 9 H 2.106642 3.726240 3.133728 0.000000 10 H 1.074276 2.977393 4.019895 3.047952 0.000000 11 H 1.073936 2.552649 3.725941 2.425729 1.808568 12 H 2.417916 1.808580 3.047940 4.020079 2.192379 13 H 4.106752 4.247757 2.425664 3.725875 4.444366 14 H 3.468213 3.762185 3.047947 4.019832 3.372353 15 H 2.708428 4.443755 4.019944 3.047940 2.562031 16 H 3.376732 4.955642 3.726066 2.425753 3.762189 11 12 13 14 15 11 H 0.000000 12 H 2.978215 0.000000 13 H 4.955764 3.762090 0.000000 14 H 4.444342 2.561984 1.808597 0.000000 15 H 3.762130 3.371493 2.978037 2.192131 0.000000 16 H 4.247746 4.443764 2.552485 2.977270 1.808607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069396 1.206829 -0.178512 2 6 0 1.389753 0.000664 0.413915 3 6 0 1.070548 -1.205969 -0.178190 4 6 0 -1.069384 -1.206823 -0.178535 5 6 0 -1.389767 -0.000683 0.413897 6 6 0 -1.070543 1.205979 -0.178173 7 1 0 1.275231 2.124516 0.339949 8 1 0 1.566828 0.000861 1.475634 9 1 0 -1.566899 -0.000911 1.475606 10 1 0 -1.096802 1.280765 -1.249522 11 1 0 -1.277418 2.123265 0.340601 12 1 0 1.095578 1.281246 -1.249889 13 1 0 1.277338 -2.123241 0.340631 14 1 0 1.096703 -1.280738 -1.249521 15 1 0 -1.095427 -1.281265 -1.249893 16 1 0 -1.275146 -2.124480 0.339996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348367 3.7588732 2.3802245 Standard basis: 3-21G (6D, 7F) There are 74 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 228.8318944592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.602802465 A.U. after 10 cycles Convg = 0.7623D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000231 -0.000012718 0.000001760 2 6 0.000001362 -0.000007781 0.000010646 3 6 -0.000011183 -0.000000342 -0.000036847 4 6 -0.000012099 0.000011622 -0.000001504 5 6 0.000000434 -0.000003014 -0.000012046 6 6 0.000012207 -0.000035871 0.000015376 7 1 0.000003439 0.000010347 -0.000001972 8 1 0.000004952 -0.000009259 -0.000010592 9 1 -0.000001805 -0.000013125 0.000003791 10 1 -0.000000524 0.000016912 0.000010944 11 1 0.000011871 0.000011583 -0.000011411 12 1 -0.000007538 0.000016351 0.000011851 13 1 -0.000005016 -0.000002211 0.000015302 14 1 0.000007214 0.000010355 -0.000009659 15 1 -0.000000495 0.000008021 0.000001432 16 1 -0.000002587 -0.000000871 0.000012929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036847 RMS 0.000011640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020644 RMS 0.000007303 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15093 0.00300 0.01424 0.01643 0.01764 Eigenvalues --- 0.02063 0.03127 0.04131 0.05286 0.05337 Eigenvalues --- 0.06296 0.06467 0.06569 0.06695 0.07258 Eigenvalues --- 0.07579 0.07873 0.08182 0.08288 0.08703 Eigenvalues --- 0.09562 0.09980 0.10903 0.14978 0.14982 Eigenvalues --- 0.15916 0.19263 0.22196 0.36024 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36102 Eigenvalues --- 0.36251 0.36367 0.36707 0.39344 0.39774 Eigenvalues --- 0.41580 0.509811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61898 -0.55180 -0.18065 -0.17996 0.17439 R13 A10 A16 A1 D20 1 0.17354 -0.10082 -0.09933 0.09910 0.09775 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.17439 0.00002 -0.15093 2 R2 -0.57946 -0.55180 0.00000 0.00300 3 R3 0.00417 -0.00129 0.00000 0.01424 4 R4 0.00346 -0.00153 0.00000 0.01643 5 R5 -0.06458 -0.18065 -0.00001 0.01764 6 R6 0.00000 0.01991 0.00000 0.02063 7 R7 0.57947 0.61898 0.00000 0.03127 8 R8 -0.00418 -0.00486 0.00000 0.04131 9 R9 -0.00346 -0.00467 0.00001 0.05286 10 R10 -0.06456 -0.17996 0.00001 0.05337 11 R11 -0.00346 -0.00502 0.00000 0.06296 12 R12 -0.00417 -0.00450 0.00000 0.06467 13 R13 0.06458 0.17354 0.00000 0.06569 14 R14 0.00000 0.01992 0.00002 0.06695 15 R15 0.00346 -0.00119 0.00001 0.07258 16 R16 0.00418 -0.00165 0.00001 0.07579 17 A1 0.10816 0.09910 0.00000 0.07873 18 A2 -0.04609 -0.05988 0.00001 0.08182 19 A3 -0.02045 -0.00252 0.00001 0.08288 20 A4 0.04615 -0.04955 0.00000 0.08703 21 A5 0.00893 0.07793 0.00000 0.09562 22 A6 -0.01830 -0.00089 0.00001 0.09980 23 A7 0.00003 -0.04354 0.00001 0.10903 24 A8 -0.00989 0.01773 0.00001 0.14978 25 A9 0.00988 0.02782 0.00000 0.14982 26 A10 -0.10823 -0.10082 0.00000 0.15916 27 A11 0.04607 0.04878 0.00002 0.19263 28 A12 0.02045 0.00745 0.00000 0.22196 29 A13 -0.04615 -0.01239 0.00001 0.36024 30 A14 -0.00883 -0.01813 0.00000 0.36030 31 A15 0.01831 0.01133 0.00000 0.36030 32 A16 -0.10817 -0.09933 0.00000 0.36056 33 A17 -0.00892 -0.02499 0.00000 0.36059 34 A18 -0.04616 -0.00222 0.00000 0.36059 35 A19 0.02044 0.01038 0.00001 0.36102 36 A20 0.04608 0.04447 -0.00003 0.36251 37 A21 0.01829 0.01022 0.00000 0.36367 38 A22 -0.00002 -0.04396 -0.00002 0.36707 39 A23 0.00989 0.02573 0.00000 0.39344 40 A24 -0.00988 0.02002 0.00000 0.39774 41 A25 0.10822 0.09717 0.00000 0.41580 42 A26 0.00884 0.08471 -0.00003 0.50981 43 A27 0.04615 -0.05952 0.000001000.00000 44 A28 -0.02046 -0.00561 0.000001000.00000 45 A29 -0.04609 -0.05540 0.000001000.00000 46 A30 -0.01831 0.00033 0.000001000.00000 47 D1 0.05468 0.07576 0.000001000.00000 48 D2 0.05264 0.06324 0.000001000.00000 49 D3 0.16624 0.05520 0.000001000.00000 50 D4 0.16421 0.04267 0.000001000.00000 51 D5 -0.01371 -0.07515 0.000001000.00000 52 D6 -0.01575 -0.08768 0.000001000.00000 53 D7 -0.00005 0.00125 0.000001000.00000 54 D8 0.00071 -0.03355 0.000001000.00000 55 D9 0.01193 -0.04610 0.000001000.00000 56 D10 -0.01193 0.04859 0.000001000.00000 57 D11 -0.01117 0.01379 0.000001000.00000 58 D12 0.00005 0.00124 0.000001000.00000 59 D13 -0.00075 0.03767 0.000001000.00000 60 D14 0.00001 0.00287 0.000001000.00000 61 D15 0.01123 -0.00968 0.000001000.00000 62 D16 0.05452 0.02421 0.000001000.00000 63 D17 0.16613 0.08727 0.000001000.00000 64 D18 -0.01380 -0.05502 0.000001000.00000 65 D19 0.05253 0.03468 0.000001000.00000 66 D20 0.16414 0.09775 0.000001000.00000 67 D21 -0.01579 -0.04455 0.000001000.00000 68 D22 0.00005 0.00048 0.000001000.00000 69 D23 0.00076 -0.01246 0.000001000.00000 70 D24 0.01193 -0.00794 0.000001000.00000 71 D25 -0.01193 0.00871 0.000001000.00000 72 D26 -0.01123 -0.00423 0.000001000.00000 73 D27 -0.00005 0.00029 0.000001000.00000 74 D28 -0.00071 0.01470 0.000001000.00000 75 D29 -0.00001 0.00176 0.000001000.00000 76 D30 0.01117 0.00628 0.000001000.00000 77 D31 -0.05466 -0.02327 0.000001000.00000 78 D32 -0.05264 -0.03352 0.000001000.00000 79 D33 0.01373 0.06226 0.000001000.00000 80 D34 0.01576 0.05201 0.000001000.00000 81 D35 -0.16623 -0.07466 0.000001000.00000 82 D36 -0.16420 -0.08491 0.000001000.00000 83 D37 -0.05453 -0.07681 0.000001000.00000 84 D38 0.01379 0.07999 0.000001000.00000 85 D39 -0.16614 -0.04459 0.000001000.00000 86 D40 -0.05254 -0.06539 0.000001000.00000 87 D41 0.01578 0.09140 0.000001000.00000 88 D42 -0.16414 -0.03318 0.000001000.00000 RFO step: Lambda0=1.552854165D-09 Lambda=-4.13694276D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019390 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00002 0.00000 -0.00005 -0.00005 2.61053 R2 4.04390 -0.00001 0.00000 0.00013 0.00013 4.04403 R3 2.02943 0.00001 0.00000 0.00002 0.00002 2.02944 R4 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03003 R5 2.61059 -0.00002 0.00000 -0.00003 -0.00003 2.61056 R6 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R7 4.04389 0.00002 0.00000 0.00004 0.00004 4.04393 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02945 R9 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R10 2.61056 -0.00002 0.00000 -0.00001 -0.00001 2.61055 R11 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R12 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 R13 2.61062 -0.00002 0.00000 -0.00007 -0.00007 2.61054 R14 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R15 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 A1 1.80440 0.00000 0.00000 0.00001 0.00001 1.80440 A2 2.08818 0.00000 0.00000 -0.00006 -0.00006 2.08812 A3 2.07432 0.00000 0.00000 0.00007 0.00007 2.07439 A4 1.76392 0.00001 0.00000 0.00008 0.00008 1.76400 A5 1.59536 -0.00001 0.00000 -0.00020 -0.00020 1.59516 A6 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A7 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A8 2.04991 0.00000 0.00000 0.00001 0.00001 2.04991 A9 2.04985 0.00001 0.00000 0.00005 0.00005 2.04990 A10 1.80440 0.00001 0.00000 0.00001 0.00001 1.80441 A11 2.08803 0.00000 0.00000 0.00006 0.00006 2.08809 A12 2.07442 0.00000 0.00000 -0.00007 -0.00007 2.07436 A13 1.76429 -0.00001 0.00000 -0.00011 -0.00011 1.76418 A14 1.59496 0.00001 0.00000 0.00013 0.00013 1.59508 A15 2.00166 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80442 -0.00001 0.00000 0.00001 0.00001 1.80443 A17 1.59523 0.00000 0.00000 -0.00008 -0.00008 1.59515 A18 1.76386 0.00001 0.00000 0.00019 0.00019 1.76405 A19 2.07438 0.00000 0.00000 -0.00002 -0.00002 2.07436 A20 2.08812 0.00000 0.00000 -0.00002 -0.00002 2.08811 A21 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00166 A22 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A23 2.04990 0.00000 0.00000 0.00001 0.00001 2.04991 A24 2.04986 0.00001 0.00000 0.00005 0.00005 2.04990 A25 1.80440 0.00001 0.00000 -0.00001 -0.00001 1.80440 A26 1.59506 0.00000 0.00000 0.00001 0.00001 1.59507 A27 1.76437 -0.00002 0.00000 -0.00022 -0.00022 1.76415 A28 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A29 2.08807 0.00000 0.00000 0.00003 0.00003 2.08809 A30 2.00157 0.00000 0.00000 0.00008 0.00008 2.00165 D1 1.13038 0.00000 0.00000 -0.00018 -0.00018 1.13021 D2 -1.63762 -0.00001 0.00000 -0.00037 -0.00037 -1.63798 D3 3.07203 0.00000 0.00000 -0.00010 -0.00010 3.07193 D4 0.30403 0.00000 0.00000 -0.00030 -0.00030 0.30374 D5 -0.60100 0.00001 0.00000 0.00004 0.00004 -0.60096 D6 2.91418 0.00000 0.00000 -0.00016 -0.00016 2.91403 D7 -0.00039 0.00000 0.00000 0.00032 0.00032 -0.00006 D8 -2.09705 0.00000 0.00000 0.00031 0.00031 -2.09673 D9 2.17040 0.00000 0.00000 0.00026 0.00026 2.17066 D10 -2.17111 0.00000 0.00000 0.00035 0.00035 -2.17075 D11 2.01542 0.00000 0.00000 0.00034 0.00034 2.01576 D12 -0.00032 0.00000 0.00000 0.00029 0.00029 -0.00003 D13 2.09630 0.00000 0.00000 0.00034 0.00034 2.09663 D14 -0.00036 0.00000 0.00000 0.00032 0.00032 -0.00004 D15 -2.01610 0.00000 0.00000 0.00027 0.00027 -2.01583 D16 -1.13002 0.00000 0.00000 -0.00014 -0.00014 -1.13016 D17 -3.07206 0.00001 0.00000 -0.00003 -0.00003 -3.07209 D18 0.60093 0.00001 0.00000 -0.00001 -0.00001 0.60092 D19 1.63799 0.00000 0.00000 0.00004 0.00004 1.63804 D20 -0.30404 0.00001 0.00000 0.00015 0.00015 -0.30389 D21 -2.91425 0.00001 0.00000 0.00018 0.00018 -2.91407 D22 -0.00036 0.00000 0.00000 0.00031 0.00031 -0.00005 D23 2.09635 0.00000 0.00000 0.00027 0.00027 2.09662 D24 -2.17100 0.00000 0.00000 0.00024 0.00024 -2.17076 D25 2.17035 0.00000 0.00000 0.00033 0.00033 2.17068 D26 -2.01612 0.00000 0.00000 0.00029 0.00029 -2.01583 D27 -0.00029 0.00000 0.00000 0.00027 0.00027 -0.00002 D28 -2.09704 0.00000 0.00000 0.00035 0.00035 -2.09670 D29 -0.00032 0.00000 0.00000 0.00030 0.00030 -0.00002 D30 2.01551 0.00000 0.00000 0.00028 0.00028 2.01578 D31 1.13035 -0.00001 0.00000 -0.00015 -0.00015 1.13020 D32 -1.63767 -0.00001 0.00000 -0.00033 -0.00033 -1.63800 D33 -0.60092 0.00000 0.00000 -0.00006 -0.00006 -0.60097 D34 2.91425 0.00000 0.00000 -0.00024 -0.00024 2.91401 D35 3.07190 0.00000 0.00000 0.00009 0.00009 3.07199 D36 0.30388 0.00000 0.00000 -0.00009 -0.00009 0.30379 D37 -1.12998 0.00000 0.00000 -0.00015 -0.00015 -1.13013 D38 0.60107 0.00000 0.00000 -0.00014 -0.00014 0.60093 D39 -3.07214 0.00001 0.00000 0.00012 0.00012 -3.07202 D40 1.63805 0.00000 0.00000 0.00002 0.00002 1.63807 D41 -2.91409 0.00000 0.00000 0.00003 0.00003 -2.91405 D42 -0.30411 0.00001 0.00000 0.00030 0.00030 -0.30382 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000587 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.990869D-08 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 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1399 3.2263 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5528 3.2263 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.0848 1.0747 -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 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0747 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) 103.3844 64.1179 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6437 121.8664 112.7324 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8497 121.8238 112.8493 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0654 98.0701 111.2008 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4072 108.838 112.3186 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6833 116.3095 107.7149 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6834 124.81 124.8068 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4509 119.675 115.5055 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4477 115.5069 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3843 100.0 64.0999 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6354 112.7429 121.8647 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8558 112.8445 121.8252 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0866 111.2021 98.0681 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3843 112.3119 108.862 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6866 107.7144 116.3098 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3854 100.0 64.1179 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4 112.3186 108.8381 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0615 111.2008 98.0701 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8535 112.8493 121.8238 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6405 112.7324 121.8664 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6881 107.7149 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6837 124.8068 124.81 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4505 115.5055 119.675 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4481 119.6797 115.5069 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3847 64.0999 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.39 108.862 112.3119 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0911 98.0681 111.2021 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8532 121.8252 112.8445 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6374 121.8647 112.7429 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6814 116.3098 107.7144 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7663 95.8654 114.6902 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8284 -83.0487 -64.2729 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0145 179.0956 -127.1442 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4198 0.1814 53.8926 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4349 -1.1006 -4.8312 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9705 179.9852 176.2056 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0221 0.0001 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1519 -116.9739 -119.8998 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.355 121.5941 119.3053 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3952 -121.5925 -119.2926 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.475 121.4335 120.8077 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0181 0.0015 0.0127 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1089 116.9838 119.9083 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0208 0.0098 0.0085 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5139 -121.4222 -120.7865 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7452 -114.6558 -95.8855 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0158 127.1727 -179.1017 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4307 4.8558 1.0997 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8501 64.2989 83.0374 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4205 -53.8727 -0.1787 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.974 -176.1895 -179.9774 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0209 0.0 0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1122 119.9083 116.9838 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3892 -119.2926 -121.5925 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3518 119.3053 121.5941 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5151 -120.7865 -121.4222 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0164 0.0127 0.0015 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1517 -119.8998 -116.9739 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0186 0.0085 0.0098 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4801 120.8077 121.4335 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7644 114.6902 95.8654 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8314 -64.2729 -83.0487 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.43 -4.8312 -1.1006 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9742 176.2056 179.9852 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.007 -127.1442 179.0956 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4112 53.8926 0.1814 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7431 -95.8855 -114.6558 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.439 1.0997 4.8558 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0206 -179.1017 127.1727 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8532 83.0374 64.2989 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9648 -179.9774 -176.1895 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4244 -0.1787 -53.8727 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075372 0.622632 -2.494707 2 6 0 -0.050827 1.156351 -1.737155 3 6 0 0.632742 0.399525 -0.805279 4 6 0 -0.866306 -0.068887 0.648252 5 6 0 -1.997786 0.548334 0.151072 6 6 0 -2.574490 0.154883 -1.041024 7 1 0 -1.627282 1.256342 -3.163382 8 1 0 -0.022692 2.226427 -1.624245 9 1 0 -2.217580 1.540897 0.504784 10 1 0 -2.549122 -0.884612 -1.310978 11 1 0 -3.415376 0.698602 -1.429120 12 1 0 -1.012990 -0.405457 -2.800016 13 1 0 1.379916 0.863688 -0.189155 14 1 0 0.800668 -0.642354 -1.006058 15 1 0 -0.735191 -1.122178 0.482681 16 1 0 -0.407955 0.304735 1.544704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381460 0.000000 3 C 2.412798 1.381465 0.000000 4 C 3.224918 2.802923 2.139932 0.000000 5 C 2.802947 2.779520 2.802932 1.381447 0.000000 6 C 2.139939 2.802929 3.225176 2.412803 1.381479 7 H 1.073927 2.128223 3.376758 4.106564 3.409421 8 H 2.106656 1.076384 2.106625 3.338322 3.141455 9 H 3.338382 3.141494 3.338163 2.106639 1.076385 10 H 2.417631 3.254018 3.468285 2.708479 2.120117 11 H 2.572327 3.409488 4.106810 3.376725 2.128180 12 H 1.074277 2.120065 2.708395 3.467758 3.253992 13 H 3.376702 2.128140 1.073930 2.572248 3.409409 14 H 2.708467 2.120115 1.074255 2.417521 3.253926 15 H 3.467697 3.253878 2.417781 1.074257 2.120076 16 H 4.106501 3.409309 2.571859 1.073921 2.128172 6 7 8 9 10 6 C 0.000000 7 H 2.571928 0.000000 8 H 3.338130 2.425844 0.000000 9 H 2.106642 3.726240 3.133728 0.000000 10 H 1.074276 2.977393 4.019895 3.047952 0.000000 11 H 1.073936 2.552649 3.725941 2.425729 1.808568 12 H 2.417916 1.808580 3.047940 4.020079 2.192379 13 H 4.106752 4.247757 2.425664 3.725875 4.444366 14 H 3.468213 3.762185 3.047947 4.019832 3.372353 15 H 2.708428 4.443755 4.019944 3.047940 2.562031 16 H 3.376732 4.955642 3.726066 2.425753 3.762189 11 12 13 14 15 11 H 0.000000 12 H 2.978215 0.000000 13 H 4.955764 3.762090 0.000000 14 H 4.444342 2.561984 1.808597 0.000000 15 H 3.762130 3.371493 2.978037 2.192131 0.000000 16 H 4.247746 4.443764 2.552485 2.977270 1.808607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069396 1.206829 -0.178512 2 6 0 1.389753 0.000664 0.413915 3 6 0 1.070548 -1.205969 -0.178190 4 6 0 -1.069384 -1.206823 -0.178535 5 6 0 -1.389767 -0.000683 0.413897 6 6 0 -1.070543 1.205979 -0.178173 7 1 0 1.275231 2.124516 0.339949 8 1 0 1.566828 0.000861 1.475634 9 1 0 -1.566899 -0.000911 1.475606 10 1 0 -1.096802 1.280765 -1.249522 11 1 0 -1.277418 2.123265 0.340601 12 1 0 1.095578 1.281246 -1.249889 13 1 0 1.277338 -2.123241 0.340631 14 1 0 1.096703 -1.280738 -1.249521 15 1 0 -1.095427 -1.281265 -1.249893 16 1 0 -1.275146 -2.124480 0.339996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348367 3.7588732 2.3802245 ********************************************************************** 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 -- -11.16954 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52287 -0.50444 -0.48522 Alpha occ. eigenvalues -- -0.47660 -0.31350 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26439 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35699 0.37637 0.38688 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43028 0.48104 0.53552 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84103 0.87178 0.96816 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00487 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12986 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25782 1.31743 1.32585 1.32650 Alpha virt. eigenvalues -- 1.36834 1.37295 1.37356 1.40831 1.41336 Alpha virt. eigenvalues -- 1.43860 1.46675 1.47395 1.61230 1.78590 Alpha virt. eigenvalues -- 1.84855 1.86659 1.97391 2.11065 2.63472 Alpha virt. eigenvalues -- 2.69570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342110 0.439219 -0.105799 -0.020013 -0.033002 0.081200 2 C 0.439219 5.281984 0.439241 -0.033001 -0.086051 -0.032998 3 C -0.105799 0.439241 5.342158 0.081145 -0.032996 -0.020003 4 C -0.020013 -0.033001 0.081145 5.342147 0.439249 -0.105799 5 C -0.033002 -0.086051 -0.032996 0.439249 5.281986 0.439212 6 C 0.081200 -0.032998 -0.020003 -0.105799 0.439212 5.342116 7 H 0.392454 -0.044218 0.003246 0.000120 0.000417 -0.009497 8 H -0.043470 0.407754 -0.043477 0.000474 -0.000292 0.000475 9 H 0.000474 -0.000293 0.000475 -0.043472 0.407755 -0.043475 10 H -0.016287 -0.000075 0.000332 0.000909 -0.054297 0.395177 11 H -0.009487 0.000417 0.000120 0.003247 -0.044228 0.392459 12 H 0.395184 -0.054308 0.000907 0.000333 -0.000075 -0.016278 13 H 0.003247 -0.044233 0.392462 -0.009487 0.000417 0.000120 14 H 0.000909 -0.054294 0.395181 -0.016291 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016283 0.395189 -0.054302 0.000908 16 H 0.000120 0.000417 -0.009497 0.392457 -0.044225 0.003247 7 8 9 10 11 12 1 C 0.392454 -0.043470 0.000474 -0.016287 -0.009487 0.395184 2 C -0.044218 0.407754 -0.000293 -0.000075 0.000417 -0.054308 3 C 0.003246 -0.043477 0.000475 0.000332 0.000120 0.000907 4 C 0.000120 0.000474 -0.043472 0.000909 0.003247 0.000333 5 C 0.000417 -0.000292 0.407755 -0.054297 -0.044228 -0.000075 6 C -0.009497 0.000475 -0.043475 0.395177 0.392459 -0.016278 7 H 0.468326 -0.002369 -0.000007 0.000226 -0.000081 -0.023488 8 H -0.002369 0.469765 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469765 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477449 -0.023490 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023490 0.468351 0.000227 12 H -0.023488 0.002374 -0.000006 -0.001575 0.000227 0.477455 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000333 0.000120 2 C -0.044233 -0.054294 -0.000075 0.000417 3 C 0.392462 0.395181 -0.016283 -0.009497 4 C -0.009487 -0.016291 0.395189 0.392457 5 C 0.000417 -0.000075 -0.054302 -0.044225 6 C 0.000120 0.000333 0.000908 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468339 -0.023484 0.000227 -0.000081 14 H -0.023484 0.477426 -0.001576 0.000226 15 H 0.000227 -0.001576 0.477431 -0.023483 16 H -0.000081 0.000226 -0.023483 0.468320 Mulliken atomic charges: 1 1 C -0.427193 2 C -0.219486 3 C -0.427212 4 C -0.427205 5 C -0.219492 6 C -0.427197 7 H 0.214962 8 H 0.208747 9 H 0.208747 10 H 0.217622 11 H 0.214935 12 H 0.217608 13 H 0.214943 14 H 0.217633 15 H 0.217622 16 H 0.214968 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005377 2 C -0.010739 3 C 0.005364 4 C 0.005384 5 C -0.010746 6 C 0.005360 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8238 YY= -35.7148 ZZ= -36.1434 XY= -0.0047 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9298 YY= 3.1792 ZZ= 2.7506 XY= -0.0047 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0003 ZZZ= -1.4127 XYY= 0.0001 XXY= 0.0014 XXZ= 2.2466 XZZ= 0.0000 YZZ= -0.0006 YYZ= 1.4204 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1693 YYYY= -307.7790 ZZZZ= -89.1426 XXXY= -0.0336 XXXZ= -0.0010 YYYX= -0.0119 YYYZ= -0.0007 ZZZX= -0.0002 ZZZY= 0.0002 XXYY= -116.4676 XXZZ= -75.9985 YYZZ= -68.2331 XXYZ= -0.0008 YYXZ= 0.0000 ZZXY= -0.0023 N-N= 2.288318944592D+02 E-N=-9.960091664683D+02 KE= 2.312133605268D+02 1\1\GINC-CX1-7-36-2\FTS\RHF\3-21G\C6H10\SCAN-USER-1\25-Oct-2012\0\\# o pt=qst2 freq hf/3-21g geom=connectivity\\First opt+freq boat run_ss231 0\\0,1\C,-1.0753719388,0.6226321673,-2.4947067924\C,-0.0508273084,1.15 63511725,-1.7371549929\C,0.6327422678,0.3995254227,-0.8052794182\C,-0. 8663063053,-0.0688868721,0.6482518083\C,-1.9977856993,0.5483341135,0.1 51071868\C,-2.5744898092,0.1548834337,-1.041023849\H,-1.627282454,1.25 63415454,-3.1633816042\H,-0.0226915183,2.2264270491,-1.6242447801\H,-2 .217579914,1.5408973779,0.5047840197\H,-2.5491224269,-0.8846120004,-1. 3109784687\H,-3.4153764613,0.6986016166,-1.4291199751\H,-1.0129896211, -0.4054566391,-2.8000161756\H,1.3799161176,0.8636883577,-0.1891550903\ H,0.8006680518,-0.6423542725,-1.0060579308\H,-0.7351906433,-1.12217833 5,0.482681064\H,-0.4079546374,0.3047348427,1.5447043073\\Version=EM64L -G09RevC.01\State=1-A\HF=-231.6028025\RMSD=7.623e-09\RMSF=1.164e-05\Di pole=0.0056615,-0.0605471,-0.0136677\Quadrupole=-0.9615994,1.7388995,- 0.7773001,-1.0097446,3.2289341,0.9384937\PG=C01 [X(C6H10)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 3 minutes 20.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 12:34:35 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------------------ First opt+freq boat run_ss2310 ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0753719388,0.6226321673,-2.4947067924 C,0,-0.0508273084,1.1563511725,-1.7371549929 C,0,0.6327422678,0.3995254227,-0.8052794182 C,0,-0.8663063053,-0.0688868721,0.6482518083 C,0,-1.9977856993,0.5483341135,0.151071868 C,0,-2.5744898092,0.1548834337,-1.041023849 H,0,-1.627282454,1.2563415454,-3.1633816042 H,0,-0.0226915183,2.2264270491,-1.6242447801 H,0,-2.217579914,1.5408973779,0.5047840197 H,0,-2.5491224269,-0.8846120004,-1.3109784687 H,0,-3.4153764613,0.6986016166,-1.4291199751 H,0,-1.0129896211,-0.4054566391,-2.8000161756 H,0,1.3799161176,0.8636883577,-0.1891550903 H,0,0.8006680518,-0.6423542725,-1.0060579308 H,0,-0.7351906433,-1.122178335,0.482681064 H,0,-0.4079546374,0.3047348427,1.5447043073 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3844 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6437 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8497 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0654 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4072 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6833 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6834 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4509 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4477 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3843 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6354 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8558 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0866 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3843 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6866 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3854 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0615 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8535 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6405 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6881 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6837 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4505 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4481 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3847 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.39 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0911 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8532 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6374 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6814 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7663 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8284 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0145 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4198 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4349 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9705 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0221 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1519 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.355 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3952 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.475 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0181 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1089 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0208 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5139 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7452 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0158 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4307 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8501 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4205 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.974 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0209 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1122 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3892 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3518 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5151 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0164 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1517 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0186 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4801 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7644 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8314 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.43 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9742 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.007 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4112 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7431 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.439 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0206 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8532 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9648 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4244 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075372 0.622632 -2.494707 2 6 0 -0.050827 1.156351 -1.737155 3 6 0 0.632742 0.399525 -0.805279 4 6 0 -0.866306 -0.068887 0.648252 5 6 0 -1.997786 0.548334 0.151072 6 6 0 -2.574490 0.154883 -1.041024 7 1 0 -1.627282 1.256342 -3.163382 8 1 0 -0.022692 2.226427 -1.624245 9 1 0 -2.217580 1.540897 0.504784 10 1 0 -2.549122 -0.884612 -1.310978 11 1 0 -3.415376 0.698602 -1.429120 12 1 0 -1.012990 -0.405457 -2.800016 13 1 0 1.379916 0.863688 -0.189155 14 1 0 0.800668 -0.642354 -1.006058 15 1 0 -0.735191 -1.122178 0.482681 16 1 0 -0.407955 0.304735 1.544704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381460 0.000000 3 C 2.412798 1.381465 0.000000 4 C 3.224918 2.802923 2.139932 0.000000 5 C 2.802947 2.779520 2.802932 1.381447 0.000000 6 C 2.139939 2.802929 3.225176 2.412803 1.381479 7 H 1.073927 2.128223 3.376758 4.106564 3.409421 8 H 2.106656 1.076384 2.106625 3.338322 3.141455 9 H 3.338382 3.141494 3.338163 2.106639 1.076385 10 H 2.417631 3.254018 3.468285 2.708479 2.120117 11 H 2.572327 3.409488 4.106810 3.376725 2.128180 12 H 1.074277 2.120065 2.708395 3.467758 3.253992 13 H 3.376702 2.128140 1.073930 2.572248 3.409409 14 H 2.708467 2.120115 1.074255 2.417521 3.253926 15 H 3.467697 3.253878 2.417781 1.074257 2.120076 16 H 4.106501 3.409309 2.571859 1.073921 2.128172 6 7 8 9 10 6 C 0.000000 7 H 2.571928 0.000000 8 H 3.338130 2.425844 0.000000 9 H 2.106642 3.726240 3.133728 0.000000 10 H 1.074276 2.977393 4.019895 3.047952 0.000000 11 H 1.073936 2.552649 3.725941 2.425729 1.808568 12 H 2.417916 1.808580 3.047940 4.020079 2.192379 13 H 4.106752 4.247757 2.425664 3.725875 4.444366 14 H 3.468213 3.762185 3.047947 4.019832 3.372353 15 H 2.708428 4.443755 4.019944 3.047940 2.562031 16 H 3.376732 4.955642 3.726066 2.425753 3.762189 11 12 13 14 15 11 H 0.000000 12 H 2.978215 0.000000 13 H 4.955764 3.762090 0.000000 14 H 4.444342 2.561984 1.808597 0.000000 15 H 3.762130 3.371493 2.978037 2.192131 0.000000 16 H 4.247746 4.443764 2.552485 2.977270 1.808607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069396 1.206829 -0.178512 2 6 0 1.389753 0.000664 0.413915 3 6 0 1.070548 -1.205969 -0.178190 4 6 0 -1.069384 -1.206823 -0.178535 5 6 0 -1.389767 -0.000683 0.413897 6 6 0 -1.070543 1.205979 -0.178173 7 1 0 1.275231 2.124516 0.339949 8 1 0 1.566828 0.000861 1.475634 9 1 0 -1.566899 -0.000911 1.475606 10 1 0 -1.096802 1.280765 -1.249522 11 1 0 -1.277418 2.123265 0.340601 12 1 0 1.095578 1.281246 -1.249889 13 1 0 1.277338 -2.123241 0.340631 14 1 0 1.096703 -1.280738 -1.249521 15 1 0 -1.095427 -1.281265 -1.249893 16 1 0 -1.275146 -2.124480 0.339996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348367 3.7588732 2.3802245 Standard basis: 3-21G (6D, 7F) There are 74 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 228.8318944592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.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=4687468. SCF Done: E(RHF) = -231.602802465 A.U. after 1 cycles Convg = 0.7396D-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=4652463. 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 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.26D-13 3.05D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.91D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52287 -0.50444 -0.48522 Alpha occ. eigenvalues -- -0.47660 -0.31350 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26439 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35699 0.37637 0.38688 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43028 0.48104 0.53552 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84103 0.87178 0.96816 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00487 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12986 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25782 1.31743 1.32585 1.32650 Alpha virt. eigenvalues -- 1.36834 1.37295 1.37356 1.40831 1.41336 Alpha virt. eigenvalues -- 1.43860 1.46675 1.47395 1.61230 1.78590 Alpha virt. eigenvalues -- 1.84855 1.86659 1.97391 2.11065 2.63472 Alpha virt. eigenvalues -- 2.69570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342110 0.439219 -0.105799 -0.020013 -0.033002 0.081200 2 C 0.439219 5.281984 0.439241 -0.033001 -0.086051 -0.032998 3 C -0.105799 0.439241 5.342158 0.081144 -0.032996 -0.020003 4 C -0.020013 -0.033001 0.081144 5.342147 0.439249 -0.105799 5 C -0.033002 -0.086051 -0.032996 0.439249 5.281986 0.439212 6 C 0.081200 -0.032998 -0.020003 -0.105799 0.439212 5.342116 7 H 0.392454 -0.044218 0.003246 0.000120 0.000417 -0.009497 8 H -0.043470 0.407754 -0.043477 0.000474 -0.000292 0.000475 9 H 0.000474 -0.000293 0.000475 -0.043472 0.407755 -0.043475 10 H -0.016287 -0.000075 0.000332 0.000909 -0.054297 0.395177 11 H -0.009487 0.000417 0.000120 0.003247 -0.044228 0.392459 12 H 0.395184 -0.054308 0.000907 0.000333 -0.000075 -0.016278 13 H 0.003247 -0.044233 0.392462 -0.009487 0.000417 0.000120 14 H 0.000909 -0.054294 0.395181 -0.016291 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016283 0.395189 -0.054302 0.000908 16 H 0.000120 0.000417 -0.009497 0.392457 -0.044225 0.003247 7 8 9 10 11 12 1 C 0.392454 -0.043470 0.000474 -0.016287 -0.009487 0.395184 2 C -0.044218 0.407754 -0.000293 -0.000075 0.000417 -0.054308 3 C 0.003246 -0.043477 0.000475 0.000332 0.000120 0.000907 4 C 0.000120 0.000474 -0.043472 0.000909 0.003247 0.000333 5 C 0.000417 -0.000292 0.407755 -0.054297 -0.044228 -0.000075 6 C -0.009497 0.000475 -0.043475 0.395177 0.392459 -0.016278 7 H 0.468326 -0.002369 -0.000007 0.000226 -0.000081 -0.023488 8 H -0.002369 0.469765 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469765 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477449 -0.023490 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023490 0.468351 0.000227 12 H -0.023488 0.002374 -0.000006 -0.001575 0.000227 0.477455 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000333 0.000120 2 C -0.044233 -0.054294 -0.000075 0.000417 3 C 0.392462 0.395181 -0.016283 -0.009497 4 C -0.009487 -0.016291 0.395189 0.392457 5 C 0.000417 -0.000075 -0.054302 -0.044225 6 C 0.000120 0.000333 0.000908 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468339 -0.023484 0.000227 -0.000081 14 H -0.023484 0.477426 -0.001576 0.000226 15 H 0.000227 -0.001576 0.477431 -0.023483 16 H -0.000081 0.000226 -0.023483 0.468320 Mulliken atomic charges: 1 1 C -0.427193 2 C -0.219486 3 C -0.427212 4 C -0.427205 5 C -0.219492 6 C -0.427197 7 H 0.214962 8 H 0.208747 9 H 0.208747 10 H 0.217622 11 H 0.214935 12 H 0.217608 13 H 0.214943 14 H 0.217633 15 H 0.217622 16 H 0.214968 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005377 2 C -0.010739 3 C 0.005364 4 C 0.005384 5 C -0.010746 6 C 0.005360 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064417 2 C -0.168941 3 C 0.064400 4 C 0.064374 5 C -0.168943 6 C 0.064453 7 H 0.004950 8 H 0.022892 9 H 0.022892 10 H 0.003673 11 H 0.004898 12 H 0.003660 13 H 0.004922 14 H 0.003699 15 H 0.003687 16 H 0.004966 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073027 2 C -0.146048 3 C 0.073021 4 C 0.073027 5 C -0.146051 6 C 0.073025 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): = 587.7926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8238 YY= -35.7148 ZZ= -36.1434 XY= -0.0047 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9298 YY= 3.1792 ZZ= 2.7506 XY= -0.0047 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0003 ZZZ= -1.4127 XYY= 0.0001 XXY= 0.0014 XXZ= 2.2466 XZZ= 0.0000 YZZ= -0.0006 YYZ= 1.4204 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1693 YYYY= -307.7790 ZZZZ= -89.1426 XXXY= -0.0336 XXXZ= -0.0010 YYYX= -0.0119 YYYZ= -0.0007 ZZZX= -0.0002 ZZZY= 0.0002 XXYY= -116.4676 XXZZ= -75.9985 YYZZ= -68.2331 XXYZ= -0.0008 YYXZ= 0.0000 ZZXY= -0.0023 N-N= 2.288318944592D+02 E-N=-9.960091663392D+02 KE= 2.312133604850D+02 Exact polarizability: 63.745 -0.009 74.237 0.000 0.000 50.337 Approx polarizability: 59.558 -0.010 74.158 0.000 0.001 47.598 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9970 -0.0008 -0.0008 -0.0006 1.7050 2.4755 Low frequencies --- 4.5791 155.3621 382.0225 ****** 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 -- -839.9970 155.3621 382.0225 Red. masses -- 8.4555 2.2249 5.3924 Frc consts -- 3.5152 0.0316 0.4637 IR Inten -- 1.6226 0.0000 0.0609 Raman Activ -- 27.0107 0.1940 42.0611 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.28 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.28 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2319 441.9093 459.3057 Red. masses -- 4.5464 2.1414 2.1543 Frc consts -- 0.4184 0.2464 0.2678 IR Inten -- 0.0000 12.2323 0.0035 Raman Activ -- 21.0795 18.1750 1.7832 Depolar (P) -- 0.7500 0.7500 0.1184 Depolar (U) -- 0.8571 0.8571 0.2117 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.04 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.04 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.13 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 0.18 0.21 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 12 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.13 14 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.21 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 7 8 9 A A A Frequencies -- 459.8072 494.2420 858.4844 Red. masses -- 1.7180 1.8144 1.4367 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7612 0.0413 0.1260 Raman Activ -- 0.6461 8.2015 5.1402 Depolar (P) -- 0.7498 0.1992 0.7300 Depolar (U) -- 0.8570 0.3322 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.01 2 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 0.09 -0.03 0.05 -0.08 0.02 0.00 0.03 -0.01 4 6 -0.02 -0.09 0.03 -0.05 -0.09 0.02 0.00 0.03 -0.01 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 0.09 0.03 -0.05 0.08 0.02 0.00 -0.03 -0.01 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.13 0.00 0.10 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.03 0.04 0.28 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.4825 872.0803 886.0517 Red. masses -- 1.2602 1.4576 1.0882 Frc consts -- 0.5561 0.6531 0.5034 IR Inten -- 15.9660 71.8452 7.3516 Raman Activ -- 1.1389 6.2485 0.6212 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 8 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.19 0.18 -0.02 11 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.13 0.02 -0.02 0.19 0.18 -0.02 13 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.19 0.18 0.02 15 1 -0.37 -0.12 -0.03 0.13 0.02 0.02 0.19 0.18 0.02 16 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2705 1085.2682 1105.8138 Red. masses -- 1.2295 1.0423 1.8285 Frc consts -- 0.6975 0.7233 1.3174 IR Inten -- 0.0000 0.0000 2.6517 Raman Activ -- 0.7808 3.8340 7.1601 Depolar (P) -- 0.7500 0.7500 0.0475 Depolar (U) -- 0.8571 0.8571 0.0908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.3274 1131.1184 1160.7160 Red. masses -- 1.0766 1.9135 1.2597 Frc consts -- 0.7948 1.4424 0.9999 IR Inten -- 0.2044 26.4345 0.1534 Raman Activ -- 0.0001 0.1130 19.3052 Depolar (P) -- 0.7359 0.7500 0.3202 Depolar (U) -- 0.8479 0.8571 0.4851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5853 1188.2743 1198.2126 Red. masses -- 1.2212 1.2185 1.2364 Frc consts -- 0.9725 1.0137 1.0458 IR Inten -- 31.5274 0.0000 0.0001 Raman Activ -- 2.9735 5.4008 6.9369 Depolar (P) -- 0.7500 0.1496 0.7500 Depolar (U) -- 0.8571 0.2603 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.5475 1396.5452 1403.1005 Red. masses -- 1.2705 1.4489 2.0929 Frc consts -- 1.1115 1.6649 2.4276 IR Inten -- 20.3864 3.5447 2.1057 Raman Activ -- 3.2455 7.0427 2.6160 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 15 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6602 1423.5917 1583.0182 Red. masses -- 1.8756 1.3470 1.3352 Frc consts -- 2.2210 1.6083 1.9713 IR Inten -- 0.1058 0.0000 10.4136 Raman Activ -- 9.9343 8.8625 0.0173 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0952 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7658 1671.4498 1687.0863 Red. masses -- 1.1983 1.2690 1.4991 Frc consts -- 1.8069 2.0888 2.5139 IR Inten -- 0.0000 0.5773 0.2520 Raman Activ -- 9.3343 3.5418 23.1350 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.02 0.06 -0.02 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.08 0.03 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.08 0.03 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.06 -0.02 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.05 0.21 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 -0.01 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.08 -0.28 -0.04 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.06 -0.05 0.21 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.08 -0.28 -0.04 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 -0.10 -0.32 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.10 -0.39 0.06 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.10 -0.39 0.06 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.10 -0.32 31 32 33 A A A Frequencies -- 1687.1700 1747.5450 3301.9252 Red. masses -- 1.2451 2.8537 1.0710 Frc consts -- 2.0883 5.1346 6.8797 IR Inten -- 8.2698 0.0000 0.4056 Raman Activ -- 10.8328 22.2029 20.7112 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 -0.07 0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 -0.02 0.01 -0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.01 0.05 0.03 0.02 0.12 0.03 0.00 0.02 0.00 4 6 -0.01 0.05 0.03 0.02 -0.12 -0.03 0.00 -0.02 0.00 5 6 0.02 0.01 -0.03 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.00 -0.07 0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.00 0.16 -0.36 -0.01 0.00 0.20 0.05 0.23 0.13 8 1 0.00 -0.03 -0.04 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 -0.03 -0.04 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 -0.08 0.36 0.07 -0.02 0.30 0.08 0.00 -0.01 0.20 11 1 0.00 0.17 -0.36 -0.01 0.00 -0.20 0.05 -0.23 -0.13 12 1 0.08 0.36 0.07 -0.01 -0.30 -0.08 0.00 0.01 -0.20 13 1 -0.02 -0.14 -0.29 0.01 0.00 -0.20 0.04 -0.21 0.12 14 1 0.05 -0.27 0.05 0.02 -0.30 0.08 0.00 -0.01 -0.17 15 1 -0.05 -0.27 0.05 0.01 0.30 -0.08 0.00 0.01 0.17 16 1 0.02 -0.14 -0.29 0.01 0.00 0.20 0.04 0.21 -0.12 34 35 36 A A A Frequencies -- 3302.7516 3307.2059 3308.8244 Red. masses -- 1.0590 1.0816 1.0753 Frc consts -- 6.8061 6.9703 6.9364 IR Inten -- 0.0063 27.4674 31.0581 Raman Activ -- 26.8943 77.7589 2.1168 Depolar (P) -- 0.7500 0.6992 0.7500 Depolar (U) -- 0.8571 0.8230 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.25 0.15 -0.03 -0.15 -0.09 0.03 0.17 0.10 8 1 0.00 0.00 0.03 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 -0.02 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 0.05 -0.25 -0.15 0.03 -0.15 -0.09 0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 -0.06 0.27 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.40 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.40 0.00 0.00 0.06 0.00 0.02 0.35 16 1 -0.05 -0.27 0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4081 3324.5266 3379.7343 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8452 6.9309 7.5041 IR Inten -- 30.8663 1.1579 0.0006 Raman Activ -- 0.2820 361.5314 23.6001 Depolar (P) -- 0.6499 0.0785 0.7500 Depolar (U) -- 0.7878 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.37 0.00 0.02 -0.36 0.00 -0.03 0.31 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 1 0.00 -0.02 0.37 0.00 0.02 -0.36 0.00 0.03 -0.31 13 1 0.06 -0.29 0.17 0.06 -0.26 0.15 0.07 -0.33 0.19 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.02 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.33 -0.19 40 41 42 A A A Frequencies -- 3383.8309 3396.7523 3403.5719 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5207 7.5727 7.6026 IR Inten -- 1.5930 12.6194 40.0537 Raman Activ -- 36.0220 92.0835 97.9906 Depolar (P) -- 0.7500 0.7500 0.6019 Depolar (U) -- 0.8571 0.8571 0.7515 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.32 -0.18 0.07 0.32 0.18 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.32 0.18 -0.07 0.32 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.29 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.19 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.33 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.33 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.19 0.07 0.31 -0.17 0.06 0.31 -0.17 ------------------- - 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 -- 397.97270 480.12825 758.22310 X 1.00000 -0.00023 0.00000 Y 0.00023 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18040 0.11423 Rotational constants (GHZ): 4.53484 3.75887 2.38022 1 imaginary frequencies ignored. Zero-point vibrational energy 398742.7 (Joules/Mol) 95.30180 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.53 549.64 568.65 635.81 660.84 (Kelvin) 661.56 711.10 1235.17 1245.23 1254.73 1274.83 1411.83 1561.46 1591.02 1610.46 1627.43 1670.01 1672.70 1709.66 1723.96 1753.22 2009.31 2018.75 2039.69 2048.23 2277.61 2301.70 2404.84 2427.34 2427.46 2514.32 4750.73 4751.92 4758.33 4760.65 4773.00 4783.25 4862.68 4868.57 4887.16 4896.97 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444357 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.560 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.598 8.939 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257682D-56 -56.588916 -130.300794 Total V=0 0.185227D+14 13.267704 30.550017 Vib (Bot) 0.647048D-69 -69.189063 -159.313706 Vib (Bot) 1 0.130308D+01 0.114973 0.264734 Vib (Bot) 2 0.472615D+00 -0.325492 -0.749474 Vib (Bot) 3 0.452535D+00 -0.344348 -0.792890 Vib (Bot) 4 0.390596D+00 -0.408272 -0.940081 Vib (Bot) 5 0.370528D+00 -0.431179 -0.992826 Vib (Bot) 6 0.369971D+00 -0.431833 -0.994331 Vib (Bot) 7 0.334231D+00 -0.475953 -1.095922 Vib (V=0) 0.465110D+01 0.667556 1.537105 Vib (V=0) 1 0.189572D+01 0.277774 0.639598 Vib (V=0) 2 0.118802D+01 0.074822 0.172284 Vib (V=0) 3 0.117438D+01 0.069808 0.160740 Vib (V=0) 4 0.113448D+01 0.054797 0.126175 Vib (V=0) 5 0.112233D+01 0.050119 0.115404 Vib (V=0) 6 0.112200D+01 0.049991 0.115109 Vib (V=0) 7 0.110142D+01 0.041954 0.096604 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136254D+06 5.134350 11.822278 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000233 -0.000012718 0.000001762 2 6 0.000001363 -0.000007781 0.000010647 3 6 -0.000011182 -0.000000338 -0.000036851 4 6 -0.000012104 0.000011624 -0.000001504 5 6 0.000000439 -0.000003014 -0.000012042 6 6 0.000012207 -0.000035870 0.000015376 7 1 0.000003440 0.000010347 -0.000001973 8 1 0.000004953 -0.000009260 -0.000010593 9 1 -0.000001806 -0.000013127 0.000003791 10 1 -0.000000524 0.000016912 0.000010943 11 1 0.000011869 0.000011582 -0.000011410 12 1 -0.000007539 0.000016350 0.000011851 13 1 -0.000005015 -0.000002212 0.000015303 14 1 0.000007214 0.000010354 -0.000009659 15 1 -0.000000494 0.000008021 0.000001431 16 1 -0.000002587 -0.000000871 0.000012929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036851 RMS 0.000011640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020646 RMS 0.000007303 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 --- -0.07804 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06914 0.07537 Eigenvalues --- 0.08520 0.08741 0.10155 0.13075 0.13196 Eigenvalues --- 0.14245 0.16303 0.22101 0.38559 0.38609 Eigenvalues --- 0.38961 0.39085 0.39271 0.39608 0.39767 Eigenvalues --- 0.39803 0.39881 0.40182 0.40263 0.48016 Eigenvalues --- 0.48500 0.57772 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 -0.55525 0.55518 0.15000 0.14999 -0.14998 R5 D41 D21 D34 D6 1 -0.14998 0.11743 -0.11743 0.11743 -0.11741 Angle between quadratic step and forces= 66.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022050 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00002 0.00000 -0.00003 -0.00003 2.61055 R2 4.04390 -0.00001 0.00000 0.00008 0.00008 4.04398 R3 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R4 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03003 R5 2.61059 -0.00002 0.00000 -0.00004 -0.00004 2.61055 R6 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R7 4.04389 0.00002 0.00000 0.00010 0.00010 4.04398 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R10 2.61056 -0.00002 0.00000 0.00000 0.00000 2.61055 R11 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R12 2.02942 0.00001 0.00000 0.00003 0.00003 2.02944 R13 2.61062 -0.00002 0.00000 -0.00006 -0.00006 2.61055 R14 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R15 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A2 2.08818 0.00000 0.00000 -0.00008 -0.00008 2.08810 A3 2.07432 0.00000 0.00000 0.00007 0.00007 2.07439 A4 1.76392 0.00001 0.00000 0.00014 0.00014 1.76406 A5 1.59536 -0.00001 0.00000 -0.00023 -0.00023 1.59512 A6 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A7 2.12378 0.00000 0.00000 0.00001 0.00001 2.12379 A8 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A9 2.04985 0.00001 0.00000 0.00004 0.00004 2.04989 A10 1.80440 0.00001 0.00000 0.00002 0.00002 1.80442 A11 2.08803 0.00000 0.00000 0.00007 0.00007 2.08810 A12 2.07442 0.00000 0.00000 -0.00004 -0.00004 2.07439 A13 1.76429 -0.00001 0.00000 -0.00023 -0.00023 1.76406 A14 1.59496 0.00001 0.00000 0.00017 0.00017 1.59512 A15 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A16 1.80442 -0.00001 0.00000 0.00000 0.00000 1.80442 A17 1.59523 0.00000 0.00000 -0.00011 -0.00011 1.59512 A18 1.76386 0.00001 0.00000 0.00020 0.00020 1.76406 A19 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A20 2.08812 0.00000 0.00000 -0.00002 -0.00002 2.08810 A21 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A22 2.12378 0.00000 0.00000 0.00001 0.00001 2.12379 A23 2.04990 0.00000 0.00000 0.00000 0.00000 2.04989 A24 2.04986 0.00001 0.00000 0.00004 0.00004 2.04989 A25 1.80440 0.00001 0.00000 0.00001 0.00001 1.80442 A26 1.59506 0.00000 0.00000 0.00007 0.00007 1.59512 A27 1.76437 -0.00002 0.00000 -0.00031 -0.00031 1.76406 A28 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A29 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A30 2.00157 0.00000 0.00000 0.00008 0.00008 2.00165 D1 1.13038 0.00000 0.00000 -0.00024 -0.00024 1.13015 D2 -1.63762 -0.00001 0.00000 -0.00039 -0.00039 -1.63801 D3 3.07203 0.00000 0.00000 -0.00009 -0.00009 3.07194 D4 0.30403 0.00000 0.00000 -0.00024 -0.00024 0.30379 D5 -0.60100 0.00001 0.00000 0.00000 0.00000 -0.60100 D6 2.91418 0.00000 0.00000 -0.00015 -0.00015 2.91404 D7 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D8 -2.09705 0.00000 0.00000 0.00036 0.00036 -2.09669 D9 2.17040 0.00000 0.00000 0.00029 0.00029 2.17070 D10 -2.17111 0.00000 0.00000 0.00041 0.00041 -2.17070 D11 2.01542 0.00000 0.00000 0.00038 0.00038 2.01580 D12 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D13 2.09630 0.00000 0.00000 0.00039 0.00039 2.09669 D14 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D15 -2.01610 0.00000 0.00000 0.00030 0.00030 -2.01580 D16 -1.13002 0.00000 0.00000 -0.00013 -0.00013 -1.13015 D17 -3.07206 0.00001 0.00000 0.00011 0.00011 -3.07194 D18 0.60093 0.00001 0.00000 0.00007 0.00007 0.60100 D19 1.63799 0.00000 0.00000 0.00001 0.00001 1.63801 D20 -0.30404 0.00001 0.00000 0.00026 0.00026 -0.30379 D21 -2.91425 0.00001 0.00000 0.00021 0.00021 -2.91404 D22 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D23 2.09635 0.00000 0.00000 0.00034 0.00034 2.09669 D24 -2.17100 0.00000 0.00000 0.00030 0.00030 -2.17070 D25 2.17035 0.00000 0.00000 0.00035 0.00035 2.17070 D26 -2.01612 0.00000 0.00000 0.00032 0.00032 -2.01580 D27 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D28 -2.09704 0.00000 0.00000 0.00035 0.00035 -2.09669 D29 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D30 2.01551 0.00000 0.00000 0.00029 0.00029 2.01580 D31 1.13035 -0.00001 0.00000 -0.00020 -0.00020 1.13015 D32 -1.63767 -0.00001 0.00000 -0.00034 -0.00034 -1.63801 D33 -0.60092 0.00000 0.00000 -0.00008 -0.00008 -0.60100 D34 2.91425 0.00000 0.00000 -0.00022 -0.00022 2.91404 D35 3.07190 0.00000 0.00000 0.00004 0.00004 3.07194 D36 0.30388 0.00000 0.00000 -0.00009 -0.00009 0.30379 D37 -1.12998 0.00000 0.00000 -0.00017 -0.00017 -1.13015 D38 0.60107 0.00000 0.00000 -0.00008 -0.00008 0.60100 D39 -3.07214 0.00001 0.00000 0.00020 0.00020 -3.07194 D40 1.63805 0.00000 0.00000 -0.00004 -0.00004 1.63801 D41 -2.91409 0.00000 0.00000 0.00005 0.00005 -2.91403 D42 -0.30411 0.00001 0.00000 0.00032 0.00032 -0.30379 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-2.528001D-08 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) 2.1399 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3844 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6437 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8497 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0654 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4072 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6833 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6834 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4509 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4477 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3843 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6354 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8558 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0866 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3843 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6866 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3854 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0615 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8535 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6405 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6881 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6837 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4505 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4481 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3847 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.39 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0911 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8532 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6374 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6814 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7663 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8284 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0145 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4198 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4349 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9705 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0221 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1519 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.355 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3952 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.475 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0181 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1089 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0208 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5139 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7452 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0158 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4307 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8501 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4205 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.974 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0209 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1122 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3892 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3518 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5151 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0164 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1517 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0186 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4801 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7644 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8314 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.43 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9742 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.007 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4112 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7431 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.439 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0206 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8532 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9648 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 12:34:40 2012.