Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81250/Gau-23109.inp" -scrdir="/home/scan-user-1/run/81250/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23110. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 23-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5482253.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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.85105 5.63211 -1.54778 C 1.11618 4.60204 -0.74346 C 0.15999 3.48873 -0.41342 C 0.94904 2.2812 -0.97545 C 2.17151 2.98703 -1.49516 C 2.56551 3.0084 -2.76897 H 1.5878 6.40422 -1.75341 H 2.10402 4.53008 -0.28393 H 2.75897 3.52779 -0.75041 H 2.01183 2.48583 -3.54694 H 3.45739 3.54312 -3.08499 H -0.11839 5.74579 -2.0296 H -0.01889 3.38396 0.66657 H -0.82377 3.61348 -0.88477 H 0.40118 1.7389 -1.75729 H 1.17949 1.55002 -0.18703 ----------------- QST2 optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.56135 6.20615 -0.44863 C 0.42024 5.17612 0.03944 C 0.11301 4.10662 0.77433 C 1.32835 6.84362 2.30609 C 1.16833 6.86087 0.98231 C -0.00201 7.46582 0.25634 H -0.55314 6.32108 -1.54228 H 1.46322 5.34861 -0.23372 H 1.9275 6.39418 0.3514 H -0.72918 7.93671 0.93088 H 0.29635 8.23421 -0.4716 H -1.59751 5.98118 -0.16354 H 0.87002 3.39951 1.10323 H -0.91202 3.89371 1.07239 H 0.59803 7.29443 2.97562 H 2.19535 6.38415 2.77348 Iteration 1 RMS(Cart)= 0.08549948 RMS(Int)= 0.94125381 Iteration 2 RMS(Cart)= 0.06265556 RMS(Int)= 0.92670095 Iteration 3 RMS(Cart)= 0.06133731 RMS(Int)= 0.91795080 Iteration 4 RMS(Cart)= 0.05675544 RMS(Int)= 0.91349839 Iteration 5 RMS(Cart)= 0.05262095 RMS(Int)= 0.91126780 Iteration 6 RMS(Cart)= 0.04844291 RMS(Int)= 0.91034558 Iteration 7 RMS(Cart)= 0.04382383 RMS(Int)= 0.91020223 Iteration 8 RMS(Cart)= 0.03902948 RMS(Int)= 0.91036656 Iteration 9 RMS(Cart)= 0.02997684 RMS(Int)= 0.91095627 Iteration 10 RMS(Cart)= 0.00671127 RMS(Int)= 0.91127423 Iteration 11 RMS(Cart)= 0.00372342 RMS(Int)= 0.91144827 Iteration 12 RMS(Cart)= 0.00241046 RMS(Int)= 0.91156627 Iteration 13 RMS(Cart)= 0.00164218 RMS(Int)= 0.91165192 Iteration 14 RMS(Cart)= 0.00114922 RMS(Int)= 0.91171506 Iteration 15 RMS(Cart)= 0.00081775 RMS(Int)= 0.91176163 Iteration 16 RMS(Cart)= 0.00058817 RMS(Int)= 0.91179590 Iteration 17 RMS(Cart)= 0.00042600 RMS(Int)= 0.91182107 Iteration 18 RMS(Cart)= 0.00030993 RMS(Int)= 0.91183952 Iteration 19 RMS(Cart)= 0.00022613 RMS(Int)= 0.91185304 Iteration 20 RMS(Cart)= 0.00016529 RMS(Int)= 0.91186294 Iteration 21 RMS(Cart)= 0.00012096 RMS(Int)= 0.91187019 Iteration 22 RMS(Cart)= 0.00008858 RMS(Int)= 0.91187550 Iteration 23 RMS(Cart)= 0.00006490 RMS(Int)= 0.91187939 Iteration 24 RMS(Cart)= 0.00004757 RMS(Int)= 0.91188224 Iteration 25 RMS(Cart)= 0.00003487 RMS(Int)= 0.91188432 Iteration 26 RMS(Cart)= 0.00002556 RMS(Int)= 0.91188585 Iteration 27 RMS(Cart)= 0.00001874 RMS(Int)= 0.91188697 Iteration 28 RMS(Cart)= 0.00001374 RMS(Int)= 0.91188779 Iteration 29 RMS(Cart)= 0.00001008 RMS(Int)= 0.91188839 Iteration 30 RMS(Cart)= 0.00000739 RMS(Int)= 0.91188883 Iteration 31 RMS(Cart)= 0.00000542 RMS(Int)= 0.91188916 Iteration 32 RMS(Cart)= 0.00000397 RMS(Int)= 0.91188939 Iteration 33 RMS(Cart)= 0.00000291 RMS(Int)= 0.91188957 Iteration 34 RMS(Cart)= 0.00000214 RMS(Int)= 0.91188970 Iteration 35 RMS(Cart)= 0.00000157 RMS(Int)= 0.91188979 Iteration 36 RMS(Cart)= 0.00000115 RMS(Int)= 0.91188986 Iteration 37 RMS(Cart)= 0.00000084 RMS(Int)= 0.91188991 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.91188994 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.91188997 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.91188999 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.91189001 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91189002 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.91189002 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.91189003 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91189003 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91189004 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6767 0.1613 0.1568 0.9718 2 6.3565 4.6734 -1.7155 -1.6831 0.9811 3 2.0538 2.0660 0.0121 0.0121 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8426 2.6854 -0.1613 -0.1572 0.9744 6 2.0633 2.0633 0.0000 0.0000 7 2.9255 4.6086 1.7155 1.6831 0.9811 8 2.0781 2.0660 -0.0121 -0.0121 1.0000 9 2.0748 2.0659 -0.0089 -0.0089 10 2.8426 2.6854 -0.1613 -0.1572 0.9744 11 2.0748 2.0659 -0.0089 -0.0089 12 2.0781 2.0660 -0.0121 -0.0121 1.0000 13 2.5200 2.6768 0.1613 0.1568 0.9720 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0121 0.0121 1.0000 17 1.0646 1.4303 0.3404 0.3657 1.0745 18 2.1272 2.1816 -0.0782 0.0544 -0.6960 19 2.1232 2.0628 -0.0752 -0.0604 0.8031 20 1.7112 1.0630 0.1167 -0.6482 -5.5546 21 1.9549 1.9331 0.0080 -0.0218 22 2.0328 1.9642 -0.0856 -0.0686 0.8010 23 2.1867 2.1561 0.0000 -0.0305 24 2.0767 2.0556 -0.0285 -0.0211 0.7397 25 2.0197 2.0595 0.0285 0.0398 1.3952 26 1.7453 1.4430 -0.3404 -0.3024 0.8883 27 1.9708 2.0857 0.0782 0.1149 1.4694 28 1.9728 2.0832 0.0752 0.1104 1.4678 29 1.9446 1.7931 -0.1167 -0.1515 1.2978 30 1.9708 1.9510 -0.0080 -0.0198 31 1.8616 1.9886 0.0856 0.1271 1.4840 32 1.7453 1.4430 -0.3404 -0.3024 0.8884 33 1.9708 1.9510 -0.0080 -0.0199 34 1.9446 1.7931 -0.1166 -0.1514 1.2985 35 1.9728 2.0832 0.0752 0.1104 1.4677 36 1.9708 2.0857 0.0782 0.1149 1.4699 37 1.8616 1.9886 0.0856 0.1271 1.4839 38 2.1867 2.1561 0.0000 -0.0305 39 2.0197 2.0595 0.0285 0.0398 1.3952 40 2.0767 2.0557 -0.0285 -0.0211 0.7396 41 1.0646 1.4304 0.3404 0.3658 1.0747 42 1.9548 1.9330 0.0080 -0.0218 43 1.7113 1.0630 0.1166 -0.6483 -5.5587 44 2.1232 2.0628 -0.0752 -0.0604 0.8030 45 2.1271 2.1816 -0.0782 0.0544 -0.6961 46 2.0328 1.9643 -0.0856 -0.0686 0.8009 47 -1.7205 -1.8216 1.8950 -0.1011 -0.0534 48 1.4070 1.1511 -1.2326 -0.2559 0.2076 49 -3.1342 -2.6191 0.4944 0.5151 1.0419 50 -0.0068 0.3536 0.5083 0.3604 0.7090 51 0.0126 0.0858 -0.0214 0.0732 -3.4223 52 3.1400 3.0586 -0.0075 -0.0815 53 0.0000 0.0000 0.0000 0.0000 54 2.0076 2.0450 -2.0544 0.0374 -0.0182 55 -2.1311 -2.4061 2.1092 -0.2751 -0.1304 56 2.1311 2.4062 -2.1092 0.2750 -0.1304 57 -2.1444 -1.8320 2.1195 0.3124 0.1474 58 0.0001 0.0000 0.0000 0.0000 59 -2.0076 -2.0450 2.0544 -0.0374 -0.0182 60 0.0000 0.0000 0.0000 0.0000 61 2.1445 1.8321 -2.1196 -0.3124 0.1474 62 2.0696 1.8282 -1.8950 -0.2414 0.1274 63 -2.1454 -2.7005 -0.4944 -0.5550 1.1226 64 -0.0302 -0.1076 0.0214 -0.0774 -3.6191 65 -1.0582 -1.1442 1.2326 -0.0860 -0.0697 66 1.0099 0.6103 -0.5083 -0.3995 0.7860 67 3.1251 -3.0800 0.0075 -6.2052 68 0.0000 0.0000 0.0000 0.0000 69 -2.1012 -2.0725 2.0544 0.0287 0.0140 70 2.0873 2.0714 -2.1092 -0.0159 0.0076 71 -2.0873 -2.0714 2.1092 0.0159 0.0076 72 2.0946 2.1393 -2.1195 0.0447 -0.0211 73 0.0000 0.0000 0.0000 0.0000 74 2.1012 2.0725 -2.0544 -0.0287 0.0140 75 0.0000 0.0000 0.0000 0.0000 76 -2.0946 -2.1393 2.1196 -0.0447 -0.0211 77 -2.0696 -1.8281 1.8950 0.2415 0.1274 78 1.0583 1.1443 -1.2327 0.0860 -0.0697 79 0.0302 0.1077 -0.0214 0.0775 -3.6262 80 -3.1251 3.0800 -0.0075 6.2051 81 2.1454 2.7005 0.4945 0.5551 1.1225 82 -1.0098 -0.6103 0.5084 0.3996 0.7859 83 1.7205 1.8216 -1.8950 0.1011 -0.0534 84 -0.0126 -0.0858 0.0214 -0.0733 -3.4291 85 3.1344 2.6192 -0.4945 -0.5152 1.0419 86 -1.4070 -1.1511 1.2327 0.2559 0.2076 87 -3.1401 -3.0585 0.0075 0.0815 88 0.0069 -0.3535 -0.5084 -0.3604 0.7090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4165 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.473 3.3637 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4211 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4388 1.5481 3.3637 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4211 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4165 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.9516 60.9958 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 124.9951 121.8768 112.9159 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.1897 121.6495 113.0331 estimate D2E/DX2 ! ! A4 A(6,1,7) 60.9047 98.0436 111.416 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.7569 112.0056 112.9203 estimate D2E/DX2 ! ! A6 A(7,1,12) 112.5428 116.4731 106.6598 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.5366 125.286 125.286 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.7801 118.9886 115.7208 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.0005 115.7208 118.9886 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.6761 100.0 60.9958 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.4996 112.9159 121.8768 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.3565 113.0331 121.6495 estimate D2E/DX2 ! ! A13 A(4,3,13) 102.7384 111.416 98.0436 estimate D2E/DX2 ! ! A14 A(4,3,14) 111.7831 112.9203 112.0056 estimate D2E/DX2 ! ! A15 A(13,3,14) 113.9412 106.6598 116.4731 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.675 100.0 60.9951 estimate D2E/DX2 ! ! A17 A(3,4,15) 111.7814 112.9202 112.0042 estimate D2E/DX2 ! ! A18 A(3,4,16) 102.7391 111.416 98.0515 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.3563 113.033 121.6496 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.5016 112.9162 121.8764 estimate D2E/DX2 ! ! A21 A(15,4,16) 113.9408 106.6597 116.4733 estimate D2E/DX2 ! ! A22 A(4,5,6) 123.5366 125.2861 125.2861 estimate D2E/DX2 ! ! A23 A(4,5,9) 118.0005 115.7208 118.9887 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.7801 118.9887 115.7208 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.9536 60.9951 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.7553 112.0042 112.9202 estimate D2E/DX2 ! ! A27 A(1,6,11) 60.9069 98.0515 111.416 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.1902 121.6496 113.033 estimate D2E/DX2 ! ! A29 A(5,6,11) 124.9952 121.8764 112.9162 estimate D2E/DX2 ! ! A30 A(10,6,11) 112.5437 116.4733 106.6597 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -104.3699 -98.5748 118.5801 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.9546 80.6142 -60.6326 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -150.0648 -179.5787 -122.925 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 20.2597 -0.3896 57.8624 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.9177 0.7219 -1.7302 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 175.2423 179.9109 179.0572 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0007 0.0001 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 117.1695 115.0282 -120.3918 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -137.8602 -122.1003 119.5956 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 137.8623 122.1053 -119.5953 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -104.9676 -122.8665 120.0129 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0028 0.0049 0.0003 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -117.1697 -115.0274 120.392 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0005 0.0008 0.0001 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 104.9709 122.8722 -120.0124 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 104.7473 118.5801 -98.5748 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -154.7249 -122.925 -179.5787 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -6.1674 -1.7302 0.7219 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -65.5573 -60.6326 80.6142 estimate D2E/DX2 ! ! D20 D(8,2,3,13) 34.9705 57.8624 -0.3896 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -176.4721 179.0572 179.9109 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.0003 0.0 0.0001 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -118.745 -120.3918 115.0282 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 118.6831 119.5956 -122.1003 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -118.6818 -119.5953 122.1053 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 122.5735 120.0129 -122.8665 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0015 0.0003 0.0049 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 118.7452 120.392 -115.0274 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0005 0.0002 0.0008 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -122.5715 -120.0124 122.8722 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -104.7438 -118.581 98.5753 estimate D2E/DX2 ! ! D32 D(3,4,5,9) 65.5613 60.6357 -80.618 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 6.1683 1.7292 -0.7192 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 176.4734 -179.0541 -179.9125 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 154.7284 122.924 179.5896 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -34.9666 -57.8593 0.3963 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 104.3698 98.5753 -118.581 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.917 -0.7192 1.7292 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 150.07 179.5896 122.924 estimate D2E/DX2 ! ! D40 D(9,5,6,1) -65.9551 -80.618 60.6357 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -175.2419 -179.9125 -179.0541 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -20.2549 0.3964 -57.8593 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 1.141729 5.359705 -1.781085 2 6 0 1.106773 4.543909 -0.623656 3 6 0 -0.045867 3.827139 -0.202875 4 6 0 1.197156 1.924853 -1.088221 5 6 0 2.165116 2.924253 -1.377471 6 6 0 2.402195 3.430705 -2.678903 7 1 0 2.029313 5.542743 -2.392594 8 1 0 2.052375 4.335876 -0.118932 9 1 0 2.640817 3.435361 -0.538027 10 1 0 1.867431 2.974232 -3.516059 11 1 0 2.747920 4.443069 -2.904392 12 1 0 0.212031 5.507633 -2.336917 13 1 0 -0.163185 3.568213 0.852798 14 1 0 -0.991511 3.975172 -0.731094 15 1 0 0.665049 1.440016 -1.911001 16 1 0 1.325560 1.289831 -0.207591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416470 0.000000 3 C 2.499978 1.421054 0.000000 4 C 3.504474 2.661474 2.438778 0.000000 5 C 2.672386 2.076442 2.661452 1.421061 0.000000 6 C 2.473033 2.672336 3.504410 2.499996 1.416483 7 H 1.093275 2.231118 3.470524 3.934845 2.811655 8 H 2.154125 1.091874 2.160667 2.735682 1.894547 9 H 2.737801 1.894598 2.735707 2.160673 1.091874 10 H 3.037640 3.377644 3.919866 2.728527 2.159785 11 H 2.163768 2.811635 3.934821 3.470556 2.231132 12 H 1.093238 2.159767 2.728499 3.919953 3.377711 13 H 3.442322 2.178231 1.093275 2.884218 3.287821 14 H 2.751386 2.176649 1.093238 3.020200 3.389178 15 H 3.950704 3.389178 3.020175 1.093238 2.176652 16 H 4.367327 3.287856 2.884228 1.093275 2.178258 6 7 8 9 10 6 C 0.000000 7 H 2.163728 0.000000 8 H 2.737729 2.574218 0.000000 9 H 2.154138 2.873049 1.154483 0.000000 10 H 1.093238 2.808136 3.664525 3.111179 0.000000 11 H 1.093275 1.409829 2.872988 2.574224 1.818482 12 H 3.037664 1.818473 3.111164 3.664603 3.247898 13 H 4.367264 4.386158 2.538163 3.132806 4.854186 14 H 3.950651 3.787247 3.125715 3.677292 4.114785 15 H 2.751399 4.350347 3.677253 3.125719 2.525025 16 H 3.442364 4.832884 3.132812 2.538186 3.751905 11 12 13 14 15 11 H 0.000000 12 H 2.808213 0.000000 13 H 4.832844 3.751856 0.000000 14 H 4.350345 2.524999 1.833154 0.000000 15 H 3.787282 4.114868 3.585217 3.250137 0.000000 16 H 4.386200 4.854259 2.920926 3.585238 1.833149 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 -1.236935 1.252515 -0.151112 2 6 0 -1.038209 -0.011447 0.456584 3 6 0 -1.218980 -1.246368 -0.222891 4 6 0 1.219798 -1.245614 -0.222886 5 6 0 1.038233 -0.010799 0.456584 6 6 0 1.236097 1.253299 -0.151142 7 1 0 -0.705603 2.168848 0.119573 8 1 0 -0.577199 -0.033513 1.446115 9 1 0 0.577284 -0.033160 1.446137 10 1 0 1.623495 1.280054 -1.173090 11 1 0 0.704226 2.169301 0.119606 12 1 0 -1.624403 1.279015 -1.173040 13 1 0 -1.459771 -2.145837 0.350019 14 1 0 -1.624673 -1.245147 -1.238067 15 1 0 1.625463 -1.244133 -1.238073 16 1 0 1.461155 -2.144947 0.350000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3117638 3.8304708 2.3506331 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6316364169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724418. 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. SCF Done: E(RHF) = -231.402715430 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.19377 -11.19296 -11.18265 -11.18141 -11.17305 Alpha occ. eigenvalues -- -11.17213 -1.11349 -1.02074 -0.93993 -0.87553 Alpha occ. eigenvalues -- -0.83533 -0.71391 -0.69112 -0.60488 -0.60085 Alpha occ. eigenvalues -- -0.57195 -0.57080 -0.54919 -0.49768 -0.47170 Alpha occ. eigenvalues -- -0.44154 -0.27565 -0.26800 Alpha virt. eigenvalues -- 0.07546 0.13195 0.23849 0.27381 0.30108 Alpha virt. eigenvalues -- 0.31119 0.32347 0.33561 0.34998 0.35102 Alpha virt. eigenvalues -- 0.37280 0.47904 0.49613 0.50821 0.53359 Alpha virt. eigenvalues -- 0.61235 0.62136 0.84660 0.85700 0.92131 Alpha virt. eigenvalues -- 0.96298 0.99110 1.02096 1.04098 1.04919 Alpha virt. eigenvalues -- 1.05016 1.05117 1.09692 1.12620 1.21224 Alpha virt. eigenvalues -- 1.21733 1.24908 1.27973 1.29052 1.30597 Alpha virt. eigenvalues -- 1.31498 1.34576 1.36285 1.37109 1.39739 Alpha virt. eigenvalues -- 1.43671 1.46606 1.58218 1.59080 1.68555 Alpha virt. eigenvalues -- 1.74079 1.74576 2.02298 2.09386 2.36950 Alpha virt. eigenvalues -- 2.98588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.313016 0.511937 -0.076015 -0.008579 -0.043724 -0.059667 2 C 0.511937 5.756732 0.375871 -0.035293 -0.414164 -0.043728 3 C -0.076015 0.375871 5.257101 0.134506 -0.035297 -0.008581 4 C -0.008579 -0.035293 0.134506 5.257083 0.375874 -0.076013 5 C -0.043724 -0.414164 -0.035297 0.375874 5.756732 0.511938 6 C -0.059667 -0.043728 -0.008581 -0.076013 0.511938 5.313020 7 H 0.392201 -0.051365 0.002396 -0.000030 0.004045 -0.016571 8 H -0.042489 0.432510 -0.043391 0.000390 -0.061625 0.002218 9 H 0.002219 -0.061629 0.000391 -0.043389 0.432507 -0.042488 10 H 0.001349 0.000776 -0.000015 0.000098 -0.054402 0.392855 11 H -0.016575 0.004045 -0.000030 0.002395 -0.051361 0.392203 12 H 0.392856 -0.054405 0.000098 -0.000015 0.000776 0.001349 13 H 0.002331 -0.048561 0.383715 -0.006447 0.000331 0.000025 14 H 0.000538 -0.050701 0.391826 -0.001279 0.000688 0.000124 15 H 0.000124 0.000688 -0.001278 0.391824 -0.050700 0.000538 16 H 0.000025 0.000331 -0.006447 0.383715 -0.048557 0.002331 7 8 9 10 11 12 1 C 0.392201 -0.042489 0.002219 0.001349 -0.016575 0.392856 2 C -0.051365 0.432510 -0.061629 0.000776 0.004045 -0.054405 3 C 0.002396 -0.043391 0.000391 -0.000015 -0.000030 0.000098 4 C -0.000030 0.000390 -0.043389 0.000098 0.002395 -0.000015 5 C 0.004045 -0.061625 0.432507 -0.054402 -0.051361 0.000776 6 C -0.016571 0.002218 -0.042488 0.392855 0.392203 0.001349 7 H 0.510279 0.000183 0.000370 0.000883 -0.010860 -0.028838 8 H 0.000183 0.498834 -0.028429 -0.000151 0.000370 0.002044 9 H 0.000370 -0.028429 0.498825 0.002043 0.000184 -0.000151 10 H 0.000883 -0.000151 0.002043 0.481633 -0.028836 -0.000482 11 H -0.010860 0.000370 0.000184 -0.028836 0.510268 0.000883 12 H -0.028838 0.002044 -0.000151 -0.000482 0.000883 0.481642 13 H -0.000046 -0.001439 0.000114 0.000001 0.000000 0.000033 14 H 0.000058 0.001947 -0.000086 -0.000014 -0.000003 0.001787 15 H -0.000003 -0.000086 0.001947 0.001786 0.000058 -0.000014 16 H 0.000000 0.000114 -0.001438 0.000033 -0.000046 0.000001 13 14 15 16 1 C 0.002331 0.000538 0.000124 0.000025 2 C -0.048561 -0.050701 0.000688 0.000331 3 C 0.383715 0.391826 -0.001278 -0.006447 4 C -0.006447 -0.001279 0.391824 0.383715 5 C 0.000331 0.000688 -0.050700 -0.048557 6 C 0.000025 0.000124 0.000538 0.002331 7 H -0.000046 0.000058 -0.000003 0.000000 8 H -0.001439 0.001947 -0.000086 0.000114 9 H 0.000114 -0.000086 0.001947 -0.001438 10 H 0.000001 -0.000014 0.001786 0.000033 11 H 0.000000 -0.000003 0.000058 -0.000046 12 H 0.000033 0.001787 -0.000014 0.000001 13 H 0.480816 -0.024207 0.000025 0.000143 14 H -0.024207 0.463912 -0.000145 0.000025 15 H 0.000025 -0.000145 0.463910 -0.024207 16 H 0.000143 0.000025 -0.024207 0.480807 Mulliken charges: 1 1 C -0.369548 2 C -0.323045 3 C -0.374848 4 C -0.374839 5 C -0.323062 6 C -0.369553 7 H 0.197298 8 H 0.239000 9 H 0.239009 10 H 0.202442 11 H 0.197306 12 H 0.202437 13 H 0.213167 14 H 0.215531 15 H 0.215533 16 H 0.213172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030187 2 C -0.084045 3 C 0.053850 4 C 0.053866 5 C -0.084053 6 C 0.030195 Electronic spatial extent (au): = 595.5699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4457 Z= -0.3472 Tot= 0.5649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9194 YY= -37.1154 ZZ= -37.3539 XY= -0.0029 XZ= 0.0006 YZ= -1.5249 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7899 YY= 3.0142 ZZ= 2.7757 XY= -0.0029 XZ= 0.0006 YZ= -1.5249 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0085 YYY= 0.4018 ZZZ= -1.2357 XYY= -0.0054 XXY= -9.2982 XXZ= -9.2866 XZZ= 0.0007 YZZ= -1.2077 YYZ= -0.2965 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.5451 YYYY= -331.0026 ZZZZ= -92.2083 XXXY= -0.0155 XXXZ= 0.0043 YYYX= -0.0113 YYYZ= -8.0253 ZZZX= 0.0005 ZZZY= -1.4419 XXYY= -124.1110 XXZZ= -77.2835 YYZZ= -74.1749 XXYZ= -3.8808 YYXZ= 0.0002 ZZXY= 0.0001 N-N= 2.276316364169D+02 E-N=-9.926556408906D+02 KE= 2.308634759784D+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 -0.025019431 -0.037676330 0.034656996 2 6 -0.050613983 0.125362310 -0.007154929 3 6 0.014776299 -0.002475453 -0.001354536 4 6 0.004626930 0.013062725 0.005866827 5 6 0.072712177 -0.063379298 -0.095005442 6 6 -0.029143861 -0.031359172 0.037610987 7 1 -0.020812575 0.031027420 0.037037490 8 1 -0.054720817 0.059370622 0.018133920 9 1 0.027628063 -0.066652402 -0.040519581 10 1 0.006117633 0.001844303 0.010182305 11 1 0.028373810 -0.044253153 0.001999800 12 1 0.008173415 -0.001302245 0.008716823 13 1 0.005872722 -0.003929011 -0.014778580 14 1 0.014412784 -0.005205419 0.001618969 15 1 0.003384944 0.011671992 0.009473847 16 1 -0.005768109 0.013893113 -0.006484896 ------------------------------------------------------------------- Cartesian Forces: Max 0.125362310 RMS 0.036553837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151787097 RMS 0.036906091 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 --- 0.00638 0.01623 0.01868 0.01888 0.02927 Eigenvalues --- 0.03152 0.03356 0.03412 0.03859 0.05138 Eigenvalues --- 0.05266 0.05650 0.06021 0.06258 0.06380 Eigenvalues --- 0.07534 0.07732 0.07891 0.08515 0.09014 Eigenvalues --- 0.09491 0.11272 0.11304 0.13035 0.15756 Eigenvalues --- 0.15771 0.17357 0.22001 0.34435 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.34597 0.38173 0.40650 Eigenvalues --- 0.41961 0.428141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D11 D15 D14 D10 1 0.29996 0.27151 0.27150 0.24306 0.23080 D9 D29 D13 D8 D30 1 0.23079 0.20340 0.20235 0.20235 0.19945 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04755 -0.04755 0.16259 0.06258 2 R2 -0.51967 0.51967 0.00000 0.01623 3 R3 0.00388 -0.00388 -0.00010 0.01868 4 R4 0.00285 -0.00285 -0.02867 0.01888 5 R5 -0.04791 0.04791 0.00000 0.02927 6 R6 0.00000 0.00000 0.04645 0.03152 7 R7 0.51967 -0.51967 -0.00002 0.03356 8 R8 -0.00388 0.00388 0.03713 0.03412 9 R9 -0.00285 0.00285 0.07567 0.03859 10 R10 -0.04791 0.04791 0.00001 0.05138 11 R11 -0.00285 0.00285 0.01297 0.05266 12 R12 -0.00388 0.00388 0.00373 0.05650 13 R13 0.04756 -0.04756 0.00000 0.06021 14 R14 0.00000 0.00000 0.00000 0.00638 15 R15 0.00285 -0.00285 0.00000 0.06380 16 R16 0.00388 -0.00388 -0.02031 0.07534 17 A1 0.05597 -0.05597 0.00213 0.07732 18 A2 -0.01014 0.01014 0.00000 0.07891 19 A3 -0.02675 0.02675 -0.00113 0.08515 20 A4 -0.20708 0.20708 -0.04068 0.09014 21 A5 0.07588 -0.07588 -0.00001 0.09491 22 A6 -0.00763 0.00763 0.00028 0.11272 23 A7 0.00380 -0.00380 0.04901 0.11304 24 A8 -0.01747 0.01747 0.00001 0.13035 25 A9 0.00933 -0.00933 0.00000 0.15756 26 A10 -0.14420 0.14420 0.00269 0.15771 27 A11 0.02305 -0.02305 0.00000 0.17357 28 A12 0.03962 -0.03962 0.04571 0.22001 29 A13 -0.09413 0.09413 0.00799 0.34435 30 A14 0.07695 -0.07695 -0.01640 0.34437 31 A15 0.02204 -0.02204 -0.00025 0.34437 32 A16 -0.14420 0.14420 -0.01640 0.34437 33 A17 0.07694 -0.07694 -0.00365 0.34440 34 A18 -0.09413 0.09413 -0.00902 0.34441 35 A19 0.03961 -0.03961 0.00017 0.34441 36 A20 0.02306 -0.02306 -0.00902 0.34441 37 A21 0.02204 -0.02204 -0.02516 0.34597 38 A22 0.00380 -0.00380 -0.02516 0.34597 39 A23 0.00933 -0.00933 -0.00001 0.38173 40 A24 -0.01748 0.01748 -0.00002 0.40650 41 A25 0.05598 -0.05598 -0.00926 0.41961 42 A26 0.07589 -0.07589 -0.06625 0.42814 43 A27 -0.20711 0.20711 0.000001000.00000 44 A28 -0.02675 0.02675 0.000001000.00000 45 A29 -0.01014 0.01014 0.000001000.00000 46 A30 -0.00764 0.00764 0.000001000.00000 47 D1 -0.13977 0.13977 0.000001000.00000 48 D2 -0.16954 0.16954 0.000001000.00000 49 D3 0.10054 -0.10054 0.000001000.00000 50 D4 0.07077 -0.07077 0.000001000.00000 51 D5 -0.02563 0.02563 0.000001000.00000 52 D6 -0.05540 0.05540 0.000001000.00000 53 D7 -0.00001 0.00001 0.000001000.00000 54 D8 -0.00615 0.00615 0.000001000.00000 55 D9 -0.10153 0.10153 0.000001000.00000 56 D10 0.10152 -0.10152 0.000001000.00000 57 D11 0.09538 -0.09538 0.000001000.00000 58 D12 -0.00001 0.00001 0.000001000.00000 59 D13 0.00614 -0.00614 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.09539 0.09539 0.000001000.00000 62 D16 0.03557 -0.03557 0.000001000.00000 63 D17 -0.15273 0.15273 0.000001000.00000 64 D18 0.02376 -0.02376 0.000001000.00000 65 D19 0.06782 -0.06782 0.000001000.00000 66 D20 -0.12048 0.12048 0.000001000.00000 67 D21 0.05602 -0.05602 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00722 -0.00722 0.000001000.00000 70 D24 -0.00123 0.00123 0.000001000.00000 71 D25 0.00123 -0.00123 0.000001000.00000 72 D26 0.00845 -0.00845 0.000001000.00000 73 D27 0.00001 -0.00001 0.000001000.00000 74 D28 -0.00721 0.00721 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00844 0.00844 0.000001000.00000 77 D31 -0.03555 0.03555 0.000001000.00000 78 D32 -0.06783 0.06783 0.000001000.00000 79 D33 -0.02376 0.02376 0.000001000.00000 80 D34 -0.05603 0.05603 0.000001000.00000 81 D35 0.15276 -0.15276 0.000001000.00000 82 D36 0.12049 -0.12049 0.000001000.00000 83 D37 0.13977 -0.13977 0.000001000.00000 84 D38 0.02562 -0.02562 0.000001000.00000 85 D39 -0.10058 0.10058 0.000001000.00000 86 D40 0.16956 -0.16956 0.000001000.00000 87 D41 0.05541 -0.05541 0.000001000.00000 88 D42 -0.07079 0.07079 0.000001000.00000 RFO step: Lambda0=1.968652776D-01 Lambda=-1.10795045D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.03535446 RMS(Int)= 0.00589122 Iteration 2 RMS(Cart)= 0.00826039 RMS(Int)= 0.00020836 Iteration 3 RMS(Cart)= 0.00001425 RMS(Int)= 0.00020823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67674 -0.09247 0.00000 -0.00508 -0.00508 2.67166 R2 4.67335 0.15179 0.00000 -0.08944 -0.08946 4.58390 R3 2.06599 -0.03242 0.00000 -0.00716 -0.00716 2.05883 R4 2.06592 -0.01156 0.00000 -0.00207 -0.00207 2.06385 R5 2.68540 -0.03453 0.00000 -0.02294 -0.02294 2.66246 R6 2.06334 -0.05032 0.00000 -0.01303 -0.01303 2.05031 R7 4.60862 0.05997 0.00000 0.25678 0.25679 4.86542 R8 2.06599 -0.01397 0.00000 -0.00490 -0.00490 2.06110 R9 2.06592 -0.01395 0.00000 -0.00455 -0.00455 2.06137 R10 2.68542 -0.03454 0.00000 -0.02294 -0.02294 2.66248 R11 2.06592 -0.01395 0.00000 -0.00456 -0.00456 2.06137 R12 2.06599 -0.01397 0.00000 -0.00490 -0.00490 2.06110 R13 2.67677 -0.09247 0.00000 -0.00508 -0.00508 2.67169 R14 2.06334 -0.05032 0.00000 -0.01303 -0.01303 2.05031 R15 2.06592 -0.01156 0.00000 -0.00207 -0.00207 2.06385 R16 2.06599 -0.03242 0.00000 -0.00716 -0.00716 2.05883 A1 1.43033 0.03025 0.00000 0.04088 0.04090 1.47123 A2 2.18158 0.02565 0.00000 0.00837 0.00848 2.19006 A3 2.06280 -0.00180 0.00000 -0.00929 -0.00959 2.05321 A4 1.06299 0.04142 0.00000 -0.05501 -0.05488 1.00810 A5 1.93307 -0.04827 0.00000 0.00289 0.00287 1.93594 A6 1.96424 -0.01045 0.00000 -0.00580 -0.00578 1.95846 A7 2.15612 0.04179 0.00000 0.01354 0.01350 2.16962 A8 2.05565 -0.02098 0.00000 -0.01258 -0.01261 2.04304 A9 2.05950 -0.02244 0.00000 -0.00381 -0.00390 2.05559 A10 1.44297 0.05055 0.00000 -0.02514 -0.02536 1.41761 A11 2.08566 -0.00470 0.00000 0.00703 0.00614 2.09180 A12 2.08316 -0.01119 0.00000 0.00941 0.00911 2.09227 A13 1.79312 0.01306 0.00000 -0.02994 -0.02982 1.76330 A14 1.95098 -0.05359 0.00000 -0.00001 0.00023 1.95122 A15 1.98865 0.01012 0.00000 0.01243 0.01197 2.00062 A16 1.44295 0.05055 0.00000 -0.02514 -0.02535 1.41760 A17 1.95095 -0.05359 0.00000 -0.00001 0.00023 1.95118 A18 1.79314 0.01306 0.00000 -0.02994 -0.02983 1.76331 A19 2.08316 -0.01118 0.00000 0.00940 0.00911 2.09227 A20 2.08570 -0.00470 0.00000 0.00703 0.00614 2.09184 A21 1.98864 0.01012 0.00000 0.01243 0.01197 2.00061 A22 2.15612 0.04178 0.00000 0.01354 0.01349 2.16961 A23 2.05950 -0.02244 0.00000 -0.00381 -0.00391 2.05559 A24 2.05565 -0.02097 0.00000 -0.01258 -0.01261 2.04304 A25 1.43036 0.03026 0.00000 0.04089 0.04091 1.47127 A26 1.93304 -0.04827 0.00000 0.00289 0.00287 1.93592 A27 1.06303 0.04142 0.00000 -0.05502 -0.05490 1.00813 A28 2.06281 -0.00180 0.00000 -0.00929 -0.00959 2.05321 A29 2.18158 0.02565 0.00000 0.00837 0.00848 2.19006 A30 1.96426 -0.01044 0.00000 -0.00580 -0.00578 1.95847 D1 -1.82160 0.07131 0.00000 -0.00601 -0.00582 -1.82742 D2 1.15113 0.05735 0.00000 -0.02662 -0.02640 1.12472 D3 -2.61913 -0.00222 0.00000 0.03854 0.03862 -2.58050 D4 0.35360 -0.01618 0.00000 0.01793 0.01804 0.37164 D5 0.08583 0.03213 0.00000 0.01811 0.01809 0.10392 D6 3.05855 0.01817 0.00000 -0.00250 -0.00249 3.05606 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 2.04499 0.00705 0.00000 0.00461 0.00487 2.04986 D9 -2.40611 0.02783 0.00000 -0.01695 -0.01672 -2.42284 D10 2.40615 -0.02783 0.00000 0.01694 0.01672 2.42287 D11 -1.83203 -0.02078 0.00000 0.02155 0.02159 -1.81044 D12 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D13 -2.04500 -0.00705 0.00000 -0.00461 -0.00487 -2.04987 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 1.83209 0.02078 0.00000 -0.02156 -0.02159 1.81049 D16 1.82819 -0.06099 0.00000 -0.02839 -0.02825 1.79993 D17 -2.70046 -0.01798 0.00000 -0.07684 -0.07699 -2.77745 D18 -0.10764 -0.02645 0.00000 -0.01520 -0.01503 -0.12268 D19 -1.14419 -0.04715 0.00000 -0.00695 -0.00676 -1.15095 D20 0.61035 -0.00414 0.00000 -0.05541 -0.05550 0.55485 D21 -3.08002 -0.01261 0.00000 0.00624 0.00646 -3.07356 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.07249 -0.00351 0.00000 -0.00046 -0.00024 -2.07273 D24 2.07141 0.00435 0.00000 0.00319 0.00353 2.07494 D25 -2.07139 -0.00435 0.00000 -0.00318 -0.00353 -2.07492 D26 2.13931 -0.00787 0.00000 -0.00365 -0.00377 2.13554 D27 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D28 2.07249 0.00351 0.00000 0.00047 0.00025 2.07274 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.13928 0.00786 0.00000 0.00365 0.00378 -2.13550 D31 -1.82812 0.06098 0.00000 0.02839 0.02826 -1.79987 D32 1.14426 0.04714 0.00000 0.00695 0.00676 1.15102 D33 0.10766 0.02645 0.00000 0.01520 0.01504 0.12269 D34 3.08004 0.01261 0.00000 -0.00624 -0.00646 3.07358 D35 2.70052 0.01797 0.00000 0.07685 0.07700 2.77752 D36 -0.61028 0.00413 0.00000 0.05541 0.05550 -0.55478 D37 1.82160 -0.07132 0.00000 0.00601 0.00582 1.82741 D38 -0.08582 -0.03213 0.00000 -0.01811 -0.01810 -0.10391 D39 2.61922 0.00222 0.00000 -0.03855 -0.03864 2.58058 D40 -1.15113 -0.05736 0.00000 0.02662 0.02641 -1.12473 D41 -3.05855 -0.01817 0.00000 0.00250 0.00250 -3.05605 D42 -0.35352 0.01618 0.00000 -0.01794 -0.01804 -0.37156 Item Value Threshold Converged? Maximum Force 0.151787 0.000450 NO RMS Force 0.036906 0.000300 NO Maximum Displacement 0.141370 0.001800 NO RMS Displacement 0.041269 0.001200 NO Predicted change in Energy=-2.477080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.158256 5.344654 -1.790743 2 6 0 1.084642 4.567709 -0.611881 3 6 0 -0.071018 3.887218 -0.180116 4 6 0 1.241266 1.878936 -1.114794 5 6 0 2.177770 2.894823 -1.390468 6 6 0 2.394593 3.452577 -2.671372 7 1 0 2.044334 5.467933 -2.412555 8 1 0 2.019175 4.348337 -0.106210 9 1 0 2.639485 3.399053 -0.548001 10 1 0 1.868635 3.002001 -3.515836 11 1 0 2.688255 4.482543 -2.871161 12 1 0 0.234774 5.502447 -2.352040 13 1 0 -0.172839 3.600708 0.867328 14 1 0 -1.015855 4.033507 -0.705272 15 1 0 0.709295 1.393386 -1.934033 16 1 0 1.352135 1.266878 -0.218866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413782 0.000000 3 C 2.495868 1.408915 0.000000 4 C 3.531997 2.739882 2.574667 0.000000 5 C 2.683524 2.144685 2.739862 1.408922 0.000000 6 C 2.425694 2.683467 3.531927 2.495886 1.413796 7 H 1.089487 2.230211 3.457913 3.900001 2.771889 8 H 2.138102 1.084978 2.141729 2.778548 1.946067 9 H 2.742956 1.946117 2.778573 2.141734 1.084979 10 H 2.994764 3.391024 3.958901 2.723944 2.150405 11 H 2.061901 2.771854 3.899965 3.457943 2.230224 12 H 1.092141 2.150387 2.723918 3.958995 3.391099 13 H 3.446521 2.168965 1.090685 2.982113 3.334858 14 H 2.761179 2.169373 1.090828 3.147139 3.459094 15 H 3.979274 3.459090 3.147111 1.090828 2.169377 16 H 4.374546 3.334892 2.982122 1.090685 2.168992 6 7 8 9 10 6 C 0.000000 7 H 2.061875 0.000000 8 H 2.742878 2.563856 0.000000 9 H 2.138116 2.847988 1.217006 0.000000 10 H 1.092141 2.707199 3.668901 3.091910 0.000000 11 H 1.089487 1.263309 2.847917 2.563864 1.810908 12 H 2.994788 1.810900 3.091894 3.668985 3.205644 13 H 4.374477 4.377216 2.512300 3.154835 4.872186 14 H 3.979219 3.786442 3.109566 3.713324 4.157350 15 H 2.761190 4.314308 3.713282 3.109569 2.536496 16 H 3.446561 4.789601 3.154842 2.512324 3.761307 11 12 13 14 15 11 H 0.000000 12 H 2.707260 0.000000 13 H 4.789550 3.761262 0.000000 14 H 4.314294 2.536474 1.836045 0.000000 15 H 3.786474 4.157437 3.673970 3.384706 0.000000 16 H 4.377257 4.872266 2.992011 3.673991 1.836040 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 -1.213100 1.256000 -0.141007 2 6 0 -1.072329 -0.020162 0.450918 3 6 0 -1.287092 -1.237344 -0.225385 4 6 0 1.287575 -1.236893 -0.225381 5 6 0 1.072357 -0.019781 0.450919 6 6 0 1.212594 1.256440 -0.141037 7 1 0 -0.632053 2.140595 0.117561 8 1 0 -0.608459 -0.061223 1.430875 9 1 0 0.608547 -0.061015 1.430898 10 1 0 1.602534 1.302171 -1.160167 11 1 0 0.631255 2.140826 0.117590 12 1 0 -1.603110 1.301581 -1.160117 13 1 0 -1.495601 -2.144677 0.342827 14 1 0 -1.692128 -1.232128 -1.238215 15 1 0 1.692578 -1.231524 -1.238222 16 1 0 1.496410 -2.144167 0.342804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3431573 3.7042412 2.3044442 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8647456191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003268 -0.000001 0.000067 Ang= -0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724418. 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. SCF Done: E(RHF) = -231.406663227 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0021 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 -0.029922745 -0.035932122 0.017791583 2 6 -0.047251012 0.093274831 0.001186589 3 6 0.017135623 0.013746047 -0.001263821 4 6 0.018692582 0.011369540 -0.002380114 5 6 0.051900107 -0.058471041 -0.069444659 6 6 -0.036354917 -0.026083517 0.022389037 7 1 -0.023571736 0.045333846 0.042249652 8 1 -0.043378825 0.049539194 0.017209365 9 1 0.024917648 -0.054978784 -0.031435816 10 1 0.006474557 0.001149716 0.008612537 11 1 0.040353938 -0.052502013 -0.003285476 12 1 0.007211757 0.000020970 0.008086367 13 1 0.005425758 -0.005042553 -0.014149882 14 1 0.012581940 -0.005199025 0.001376881 15 1 0.002420588 0.010352004 0.008614445 16 1 -0.006635263 0.013422906 -0.005556690 ------------------------------------------------------------------- Cartesian Forces: Max 0.093274831 RMS 0.031297929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146723170 RMS 0.032576585 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 --- -0.05852 0.00615 0.01611 0.01873 0.01990 Eigenvalues --- 0.02193 0.02889 0.03298 0.03378 0.04927 Eigenvalues --- 0.04971 0.05134 0.05726 0.05829 0.06414 Eigenvalues --- 0.07635 0.07881 0.08053 0.08704 0.09570 Eigenvalues --- 0.10575 0.11400 0.12956 0.13630 0.15705 Eigenvalues --- 0.15778 0.17432 0.23778 0.34179 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34450 0.34597 0.34957 0.38301 0.40705 Eigenvalues --- 0.41567 0.445441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A27 A4 D40 1 0.52113 -0.49998 -0.20279 -0.20275 0.17822 D2 D37 D1 D35 D17 1 -0.17819 0.15125 -0.15125 0.14979 -0.14976 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04497 0.04497 -0.15608 -0.05852 2 R2 -0.49998 -0.49998 0.00000 0.00615 3 R3 0.00277 0.00277 0.00000 0.01611 4 R4 0.00244 0.00244 -0.00001 0.01873 5 R5 -0.04718 -0.04718 -0.03103 0.01990 6 R6 -0.00165 -0.00165 0.04411 0.02193 7 R7 0.52113 0.52113 0.00000 0.02889 8 R8 -0.00429 -0.00429 0.00000 0.03298 9 R9 -0.00327 -0.00327 0.01591 0.03378 10 R10 -0.04717 -0.04717 -0.02789 0.04927 11 R11 -0.00327 -0.00327 0.00002 0.04971 12 R12 -0.00429 -0.00429 0.00487 0.05134 13 R13 0.04498 0.04498 -0.01908 0.05726 14 R14 -0.00165 -0.00165 -0.00001 0.05829 15 R15 0.00244 0.00244 0.00000 0.06414 16 R16 0.00277 0.00277 -0.00159 0.07635 17 A1 0.04947 0.04947 -0.01242 0.07881 18 A2 -0.01550 -0.01550 0.00000 0.08053 19 A3 -0.02849 -0.02849 0.00574 0.08704 20 A4 -0.20275 -0.20275 0.00000 0.09570 21 A5 0.08490 0.08490 0.01345 0.10575 22 A6 -0.00069 -0.00069 -0.00001 0.11400 23 A7 0.01019 0.01019 0.00000 0.12956 24 A8 -0.02166 -0.02166 0.05785 0.13630 25 A9 0.00710 0.00710 0.00000 0.15705 26 A10 -0.14848 -0.14848 0.00981 0.15778 27 A11 0.01718 0.01718 0.00000 0.17432 28 A12 0.03884 0.03884 0.05329 0.23778 29 A13 -0.10060 -0.10060 -0.02966 0.34179 30 A14 0.08841 0.08841 0.00006 0.34437 31 A15 0.01916 0.01916 0.00000 0.34437 32 A16 -0.14848 -0.14848 0.00001 0.34437 33 A17 0.08841 0.08841 0.00017 0.34440 34 A18 -0.10059 -0.10059 0.00000 0.34441 35 A19 0.03884 0.03884 0.00000 0.34441 36 A20 0.01719 0.01719 -0.00145 0.34450 37 A21 0.01916 0.01916 0.00000 0.34597 38 A22 0.01019 0.01019 -0.02902 0.34957 39 A23 0.00710 0.00710 -0.00001 0.38301 40 A24 -0.02166 -0.02166 -0.00001 0.40705 41 A25 0.04948 0.04948 -0.02380 0.41567 42 A26 0.08490 0.08490 -0.06314 0.44544 43 A27 -0.20279 -0.20279 0.000001000.00000 44 A28 -0.02849 -0.02849 0.000001000.00000 45 A29 -0.01550 -0.01550 0.000001000.00000 46 A30 -0.00069 -0.00069 0.000001000.00000 47 D1 -0.15125 -0.15125 0.000001000.00000 48 D2 -0.17819 -0.17819 0.000001000.00000 49 D3 0.08733 0.08733 0.000001000.00000 50 D4 0.06039 0.06039 0.000001000.00000 51 D5 -0.03187 -0.03187 0.000001000.00000 52 D6 -0.05881 -0.05881 0.000001000.00000 53 D7 -0.00001 -0.00001 0.000001000.00000 54 D8 -0.00456 -0.00456 0.000001000.00000 55 D9 -0.10113 -0.10113 0.000001000.00000 56 D10 0.10111 0.10111 0.000001000.00000 57 D11 0.09656 0.09656 0.000001000.00000 58 D12 -0.00001 -0.00001 0.000001000.00000 59 D13 0.00455 0.00455 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.09657 -0.09657 0.000001000.00000 62 D16 0.05070 0.05070 0.000001000.00000 63 D17 -0.14976 -0.14976 0.000001000.00000 64 D18 0.02931 0.02931 0.000001000.00000 65 D19 0.08069 0.08069 0.000001000.00000 66 D20 -0.11978 -0.11978 0.000001000.00000 67 D21 0.05929 0.05929 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00945 0.00945 0.000001000.00000 70 D24 0.00407 0.00407 0.000001000.00000 71 D25 -0.00406 -0.00406 0.000001000.00000 72 D26 0.00539 0.00539 0.000001000.00000 73 D27 0.00001 0.00001 0.000001000.00000 74 D28 -0.00945 -0.00945 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00538 -0.00538 0.000001000.00000 77 D31 -0.05069 -0.05069 0.000001000.00000 78 D32 -0.08069 -0.08069 0.000001000.00000 79 D33 -0.02930 -0.02930 0.000001000.00000 80 D34 -0.05930 -0.05930 0.000001000.00000 81 D35 0.14979 0.14979 0.000001000.00000 82 D36 0.11978 0.11978 0.000001000.00000 83 D37 0.15125 0.15125 0.000001000.00000 84 D38 0.03186 0.03186 0.000001000.00000 85 D39 -0.08737 -0.08737 0.000001000.00000 86 D40 0.17822 0.17822 0.000001000.00000 87 D41 0.05882 0.05882 0.000001000.00000 88 D42 -0.06040 -0.06040 0.000001000.00000 RFO step: Lambda0=1.295392316D-01 Lambda=-7.97045742D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.02819792 RMS(Int)= 0.00757824 Iteration 2 RMS(Cart)= 0.01073878 RMS(Int)= 0.00029075 Iteration 3 RMS(Cart)= 0.00002260 RMS(Int)= 0.00029051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67166 -0.06862 0.00000 0.00551 0.00550 2.67716 R2 4.58390 0.14672 0.00000 -0.03661 -0.03646 4.54744 R3 2.05883 -0.03815 0.00000 -0.01859 -0.01859 2.04024 R4 2.06385 -0.01025 0.00000 -0.00251 -0.00251 2.06134 R5 2.66246 -0.04290 0.00000 -0.03747 -0.03744 2.62502 R6 2.05031 -0.03936 0.00000 -0.00978 -0.00978 2.04053 R7 4.86542 0.05294 0.00000 0.27371 0.27356 5.13897 R8 2.06110 -0.01277 0.00000 -0.00611 -0.00611 2.05498 R9 2.06137 -0.01226 0.00000 -0.00520 -0.00520 2.05617 R10 2.66248 -0.04291 0.00000 -0.03747 -0.03744 2.62504 R11 2.06137 -0.01226 0.00000 -0.00520 -0.00520 2.05617 R12 2.06110 -0.01277 0.00000 -0.00611 -0.00611 2.05498 R13 2.67169 -0.06863 0.00000 0.00551 0.00550 2.67719 R14 2.05031 -0.03936 0.00000 -0.00978 -0.00978 2.04053 R15 2.06385 -0.01025 0.00000 -0.00251 -0.00251 2.06134 R16 2.05883 -0.03815 0.00000 -0.01859 -0.01859 2.04024 A1 1.47123 0.02304 0.00000 0.02953 0.02972 1.50095 A2 2.19006 0.02912 0.00000 0.01701 0.01712 2.20718 A3 2.05321 -0.00106 0.00000 -0.00869 -0.00912 2.04408 A4 1.00810 0.04793 0.00000 -0.02207 -0.02217 0.98594 A5 1.93594 -0.03929 0.00000 0.01332 0.01332 1.94926 A6 1.95846 -0.01143 0.00000 -0.00242 -0.00223 1.95623 A7 2.16962 0.02821 0.00000 0.00578 0.00576 2.17538 A8 2.04304 -0.01199 0.00000 -0.00468 -0.00469 2.03835 A9 2.05559 -0.01743 0.00000 -0.00275 -0.00276 2.05283 A10 1.41761 0.04120 0.00000 -0.03151 -0.03168 1.38593 A11 2.09180 -0.00243 0.00000 0.00597 0.00456 2.09637 A12 2.09227 -0.00873 0.00000 0.01215 0.01182 2.10409 A13 1.76330 0.00987 0.00000 -0.03849 -0.03821 1.72509 A14 1.95122 -0.04532 0.00000 0.00690 0.00706 1.95827 A15 2.00062 0.00815 0.00000 0.01145 0.01094 2.01156 A16 1.41760 0.04120 0.00000 -0.03151 -0.03168 1.38592 A17 1.95118 -0.04532 0.00000 0.00690 0.00706 1.95824 A18 1.76331 0.00986 0.00000 -0.03849 -0.03822 1.72509 A19 2.09227 -0.00872 0.00000 0.01215 0.01182 2.10409 A20 2.09184 -0.00244 0.00000 0.00597 0.00456 2.09640 A21 2.00061 0.00815 0.00000 0.01145 0.01094 2.01155 A22 2.16961 0.02820 0.00000 0.00578 0.00576 2.17538 A23 2.05559 -0.01743 0.00000 -0.00276 -0.00276 2.05283 A24 2.04304 -0.01198 0.00000 -0.00468 -0.00469 2.03836 A25 1.47127 0.02304 0.00000 0.02954 0.02973 1.50100 A26 1.93592 -0.03929 0.00000 0.01332 0.01332 1.94923 A27 1.00813 0.04793 0.00000 -0.02208 -0.02218 0.98595 A28 2.05321 -0.00106 0.00000 -0.00869 -0.00913 2.04409 A29 2.19006 0.02912 0.00000 0.01701 0.01712 2.20718 A30 1.95847 -0.01143 0.00000 -0.00242 -0.00223 1.95624 D1 -1.82742 0.06011 0.00000 -0.01919 -0.01915 -1.84657 D2 1.12472 0.05030 0.00000 -0.02993 -0.02987 1.09485 D3 -2.58050 -0.01312 0.00000 -0.00401 -0.00405 -2.58455 D4 0.37164 -0.02292 0.00000 -0.01474 -0.01477 0.35687 D5 0.10392 0.02754 0.00000 0.01052 0.01045 0.11437 D6 3.05606 0.01774 0.00000 -0.00022 -0.00027 3.05579 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 2.04986 0.00421 0.00000 0.00300 0.00334 2.05320 D9 -2.42284 0.02373 0.00000 -0.01260 -0.01249 -2.43533 D10 2.42287 -0.02373 0.00000 0.01260 0.01249 2.43536 D11 -1.81044 -0.01952 0.00000 0.01560 0.01583 -1.79461 D12 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D13 -2.04987 -0.00421 0.00000 -0.00301 -0.00335 -2.05321 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 1.81049 0.01952 0.00000 -0.01561 -0.01584 1.79466 D16 1.79993 -0.05023 0.00000 -0.01191 -0.01194 1.78800 D17 -2.77745 -0.01564 0.00000 -0.07445 -0.07460 -2.85205 D18 -0.12268 -0.02038 0.00000 -0.00294 -0.00279 -0.12546 D19 -1.15095 -0.04095 0.00000 -0.00093 -0.00095 -1.15191 D20 0.55485 -0.00636 0.00000 -0.06346 -0.06361 0.49123 D21 -3.07356 -0.01111 0.00000 0.00805 0.00820 -3.06536 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.07273 -0.00393 0.00000 -0.00169 -0.00131 -2.07404 D24 2.07494 0.00250 0.00000 0.00442 0.00506 2.08000 D25 -2.07492 -0.00250 0.00000 -0.00441 -0.00505 -2.07997 D26 2.13554 -0.00643 0.00000 -0.00611 -0.00636 2.12917 D27 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D28 2.07274 0.00393 0.00000 0.00170 0.00131 2.07405 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.13550 0.00643 0.00000 0.00611 0.00637 -2.12913 D31 -1.79987 0.05022 0.00000 0.01192 0.01194 -1.78793 D32 1.15102 0.04094 0.00000 0.00092 0.00095 1.15197 D33 0.12269 0.02038 0.00000 0.00294 0.00279 0.12548 D34 3.07358 0.01111 0.00000 -0.00805 -0.00821 3.06538 D35 2.77752 0.01564 0.00000 0.07445 0.07460 2.85212 D36 -0.55478 0.00636 0.00000 0.06345 0.06361 -0.49117 D37 1.82741 -0.06011 0.00000 0.01919 0.01915 1.84656 D38 -0.10391 -0.02755 0.00000 -0.01052 -0.01045 -0.11437 D39 2.58058 0.01312 0.00000 0.00400 0.00404 2.58462 D40 -1.12473 -0.05031 0.00000 0.02993 0.02988 -1.09485 D41 -3.05605 -0.01774 0.00000 0.00022 0.00028 -3.05578 D42 -0.37156 0.02292 0.00000 0.01474 0.01477 -0.35679 Item Value Threshold Converged? Maximum Force 0.146723 0.000450 NO RMS Force 0.032577 0.000300 NO Maximum Displacement 0.136027 0.001800 NO RMS Displacement 0.037027 0.001200 NO Predicted change in Energy=-1.063550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162694 5.337466 -1.795639 2 6 0 1.061439 4.587226 -0.598181 3 6 0 -0.094290 3.954571 -0.158130 4 6 0 1.291778 1.833375 -1.145362 5 6 0 2.187213 2.864380 -1.400018 6 6 0 2.389197 3.460434 -2.669261 7 1 0 2.038679 5.435844 -2.419029 8 1 0 1.985898 4.348254 -0.093959 9 1 0 2.627966 3.365673 -0.551244 10 1 0 1.878533 3.005607 -3.519101 11 1 0 2.657617 4.488672 -2.859842 12 1 0 0.241192 5.511387 -2.352830 13 1 0 -0.179220 3.631658 0.876791 14 1 0 -1.039061 4.105490 -0.676341 15 1 0 0.766087 1.342942 -1.962084 16 1 0 1.377180 1.249732 -0.231790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416693 0.000000 3 C 2.484722 1.389103 0.000000 4 C 3.566255 2.817118 2.719427 0.000000 5 C 2.705976 2.208734 2.817101 1.389109 0.000000 6 C 2.406402 2.705914 3.566182 2.484737 1.416706 7 H 1.079649 2.233973 3.443165 3.893310 2.769995 8 H 2.133523 1.079802 2.118086 2.812804 1.987008 9 H 2.753817 1.987058 2.812831 2.118091 1.079803 10 H 2.986689 3.420663 4.011071 2.711651 2.146099 11 H 2.021825 2.769948 3.893264 3.443190 2.233985 12 H 1.090814 2.146083 2.711628 4.011169 3.420744 13 H 3.442731 2.151253 1.087450 3.080058 3.372326 14 H 2.760130 2.156451 1.088077 3.288662 3.531700 15 H 4.017614 3.531691 3.288633 1.088077 2.156453 16 H 4.381917 3.372357 3.080065 1.087450 2.151278 6 7 8 9 10 6 C 0.000000 7 H 2.021811 0.000000 8 H 2.753735 2.567409 0.000000 9 H 2.133538 2.849822 1.259693 0.000000 10 H 1.090814 2.672425 3.680466 3.082122 0.000000 11 H 1.079649 1.214305 2.849743 2.567417 1.800298 12 H 2.986713 1.800291 3.082106 3.680555 3.212477 13 H 4.381845 4.363094 2.478629 3.160748 4.893890 14 H 4.017559 3.778794 3.090062 3.743002 4.219406 15 H 2.760137 4.310468 3.742958 3.090065 2.535014 16 H 3.442768 4.769185 3.160755 2.478653 3.760435 11 12 13 14 15 11 H 0.000000 12 H 2.672474 0.000000 13 H 4.769124 3.760396 0.000000 14 H 4.310445 2.534997 1.837406 0.000000 15 H 3.778819 4.219494 3.767099 3.541661 0.000000 16 H 4.363131 4.893973 3.053670 3.767120 1.837401 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 -1.203367 1.256399 -0.130993 2 6 0 -1.104352 -0.033976 0.445330 3 6 0 -1.359560 -1.221484 -0.228689 4 6 0 1.359867 -1.221193 -0.228686 5 6 0 1.104382 -0.033737 0.445332 6 6 0 1.203035 1.256666 -0.131022 7 1 0 -0.607405 2.120056 0.123109 8 1 0 -0.629803 -0.099667 1.413039 9 1 0 0.629890 -0.099540 1.413063 10 1 0 1.606038 1.319880 -1.142687 11 1 0 0.606900 2.120187 0.123134 12 1 0 -1.606438 1.319516 -1.142637 13 1 0 -1.526580 -2.140160 0.328704 14 1 0 -1.770695 -1.208430 -1.236017 15 1 0 1.770967 -1.208041 -1.236026 16 1 0 1.527090 -2.139849 0.328678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990838 3.5457424 2.2496108 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9897847638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004385 -0.000001 0.000035 Ang= -0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724364. 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. SCF Done: E(RHF) = -231.416048140 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 -0.033314198 -0.037059329 0.004096792 2 6 -0.039971346 0.069161978 0.005636980 3 6 0.014533729 0.021713949 0.000922787 4 6 0.024587590 0.006333860 -0.006244900 5 6 0.037870635 -0.049974366 -0.049816129 6 6 -0.043949477 -0.020778500 0.011686923 7 1 -0.019430929 0.052371603 0.042137610 8 1 -0.035040318 0.044441304 0.017113304 9 1 0.024834716 -0.047188848 -0.025533991 10 1 0.006328571 0.000794675 0.007407785 11 1 0.047898985 -0.050672825 -0.005821530 12 1 0.006413506 0.000664009 0.007346348 13 1 0.004330036 -0.005690706 -0.012830354 14 1 0.010537953 -0.004901325 0.001063244 15 1 0.001559085 0.008839872 0.007458466 16 1 -0.007188538 0.011944649 -0.004623336 ------------------------------------------------------------------- Cartesian Forces: Max 0.069161978 RMS 0.027715584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132061556 RMS 0.028679505 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.05657 0.00594 0.01607 0.01857 0.01876 Eigenvalues --- 0.02619 0.02818 0.03261 0.04029 0.04784 Eigenvalues --- 0.04938 0.05281 0.05648 0.06405 0.06441 Eigenvalues --- 0.07552 0.08085 0.08251 0.09075 0.09698 Eigenvalues --- 0.10801 0.11443 0.12914 0.13911 0.15676 Eigenvalues --- 0.15758 0.17446 0.23700 0.34435 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34590 0.34597 0.35114 0.38462 0.40779 Eigenvalues --- 0.41775 0.447421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A27 A4 D40 1 0.51852 -0.47918 -0.19650 -0.19646 0.18712 D2 D37 D1 A10 A16 1 -0.18710 0.16407 -0.16407 -0.15373 -0.15373 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04453 0.04453 -0.14295 -0.05657 2 R2 -0.47918 -0.47918 0.00000 0.00594 3 R3 0.00104 0.00104 0.00000 0.01607 4 R4 0.00215 0.00215 0.02446 0.01857 5 R5 -0.04697 -0.04697 0.00006 0.01876 6 R6 -0.00222 -0.00222 -0.02838 0.02619 7 R7 0.51852 0.51852 0.00000 0.02818 8 R8 -0.00461 -0.00461 0.00000 0.03261 9 R9 -0.00355 -0.00355 0.01801 0.04029 10 R10 -0.04696 -0.04696 0.00000 0.04784 11 R11 -0.00355 -0.00355 0.00894 0.04938 12 R12 -0.00461 -0.00461 0.01475 0.05281 13 R13 0.04453 0.04453 0.00000 0.05648 14 R14 -0.00222 -0.00222 0.03860 0.06405 15 R15 0.00215 0.00215 0.00002 0.06441 16 R16 0.00104 0.00104 -0.00054 0.07552 17 A1 0.04265 0.04265 -0.01536 0.08085 18 A2 -0.01807 -0.01807 0.00000 0.08251 19 A3 -0.02955 -0.02955 0.01090 0.09075 20 A4 -0.19646 -0.19646 0.00000 0.09698 21 A5 0.09409 0.09409 0.02539 0.10801 22 A6 0.00686 0.00686 -0.00001 0.11443 23 A7 0.01563 0.01563 0.00000 0.12914 24 A8 -0.02453 -0.02453 0.05092 0.13911 25 A9 0.00500 0.00500 0.00000 0.15676 26 A10 -0.15373 -0.15373 0.00587 0.15758 27 A11 0.00934 0.00934 0.00000 0.17446 28 A12 0.03823 0.03823 0.03966 0.23700 29 A13 -0.10587 -0.10587 -0.00821 0.34435 30 A14 0.09998 0.09998 0.00000 0.34437 31 A15 0.01639 0.01639 -0.00006 0.34437 32 A16 -0.15373 -0.15373 -0.00761 0.34439 33 A17 0.09998 0.09998 -0.00389 0.34441 34 A18 -0.10587 -0.10587 -0.00008 0.34441 35 A19 0.03822 0.03822 -0.00001 0.34441 36 A20 0.00934 0.00934 -0.03299 0.34590 37 A21 0.01639 0.01639 0.00000 0.34597 38 A22 0.01563 0.01563 -0.00811 0.35114 39 A23 0.00500 0.00500 -0.00001 0.38462 40 A24 -0.02453 -0.02453 0.00000 0.40779 41 A25 0.04266 0.04266 -0.02364 0.41775 42 A26 0.09409 0.09409 -0.04916 0.44742 43 A27 -0.19650 -0.19650 0.000001000.00000 44 A28 -0.02955 -0.02955 0.000001000.00000 45 A29 -0.01807 -0.01807 0.000001000.00000 46 A30 0.00686 0.00686 0.000001000.00000 47 D1 -0.16407 -0.16407 0.000001000.00000 48 D2 -0.18710 -0.18710 0.000001000.00000 49 D3 0.07272 0.07272 0.000001000.00000 50 D4 0.04969 0.04969 0.000001000.00000 51 D5 -0.03920 -0.03920 0.000001000.00000 52 D6 -0.06223 -0.06223 0.000001000.00000 53 D7 -0.00001 -0.00001 0.000001000.00000 54 D8 -0.00229 -0.00229 0.000001000.00000 55 D9 -0.09975 -0.09975 0.000001000.00000 56 D10 0.09974 0.09974 0.000001000.00000 57 D11 0.09746 0.09746 0.000001000.00000 58 D12 -0.00001 -0.00001 0.000001000.00000 59 D13 0.00228 0.00228 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.09747 -0.09747 0.000001000.00000 62 D16 0.06661 0.06661 0.000001000.00000 63 D17 -0.14541 -0.14541 0.000001000.00000 64 D18 0.03614 0.03614 0.000001000.00000 65 D19 0.09289 0.09289 0.000001000.00000 66 D20 -0.11913 -0.11913 0.000001000.00000 67 D21 0.06242 0.06242 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01338 0.01338 0.000001000.00000 70 D24 0.01168 0.01168 0.000001000.00000 71 D25 -0.01167 -0.01167 0.000001000.00000 72 D26 0.00171 0.00171 0.000001000.00000 73 D27 0.00001 0.00001 0.000001000.00000 74 D28 -0.01338 -0.01338 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00170 -0.00170 0.000001000.00000 77 D31 -0.06660 -0.06660 0.000001000.00000 78 D32 -0.09289 -0.09289 0.000001000.00000 79 D33 -0.03613 -0.03613 0.000001000.00000 80 D34 -0.06243 -0.06243 0.000001000.00000 81 D35 0.14543 0.14543 0.000001000.00000 82 D36 0.11914 0.11914 0.000001000.00000 83 D37 0.16407 0.16407 0.000001000.00000 84 D38 0.03919 0.03919 0.000001000.00000 85 D39 -0.07275 -0.07275 0.000001000.00000 86 D40 0.18712 0.18712 0.000001000.00000 87 D41 0.06224 0.06224 0.000001000.00000 88 D42 -0.04970 -0.04970 0.000001000.00000 RFO step: Lambda0=1.174400047D-01 Lambda=-6.59375057D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.319 Iteration 1 RMS(Cart)= 0.02932051 RMS(Int)= 0.00726305 Iteration 2 RMS(Cart)= 0.01037465 RMS(Int)= 0.00032787 Iteration 3 RMS(Cart)= 0.00002169 RMS(Int)= 0.00032768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67716 -0.04936 0.00000 0.01116 0.01115 2.68831 R2 4.54744 0.13206 0.00000 -0.05379 -0.05369 4.49375 R3 2.04024 -0.03532 0.00000 -0.01411 -0.01411 2.02614 R4 2.06134 -0.00906 0.00000 -0.00257 -0.00257 2.05877 R5 2.62502 -0.04185 0.00000 -0.03519 -0.03516 2.58986 R6 2.04053 -0.03184 0.00000 -0.00990 -0.00990 2.03063 R7 5.13897 0.04832 0.00000 0.27056 0.27046 5.40943 R8 2.05498 -0.01086 0.00000 -0.00539 -0.00539 2.04960 R9 2.05617 -0.01034 0.00000 -0.00473 -0.00473 2.05144 R10 2.62504 -0.04186 0.00000 -0.03519 -0.03517 2.58987 R11 2.05617 -0.01034 0.00000 -0.00473 -0.00473 2.05144 R12 2.05498 -0.01086 0.00000 -0.00539 -0.00539 2.04959 R13 2.67719 -0.04936 0.00000 0.01115 0.01115 2.68834 R14 2.04053 -0.03184 0.00000 -0.00990 -0.00990 2.03063 R15 2.06134 -0.00907 0.00000 -0.00257 -0.00257 2.05876 R16 2.04024 -0.03532 0.00000 -0.01411 -0.01411 2.02614 A1 1.50095 0.01907 0.00000 0.02812 0.02840 1.52935 A2 2.20718 0.02875 0.00000 0.01324 0.01339 2.22057 A3 2.04408 -0.00072 0.00000 -0.00776 -0.00829 2.03579 A4 0.98594 0.04851 0.00000 -0.01912 -0.01921 0.96673 A5 1.94926 -0.03312 0.00000 0.01680 0.01667 1.96593 A6 1.95623 -0.01117 0.00000 0.00311 0.00323 1.95945 A7 2.17538 0.02145 0.00000 0.01166 0.01161 2.18698 A8 2.03835 -0.00786 0.00000 -0.00825 -0.00820 2.03015 A9 2.05283 -0.01428 0.00000 -0.00360 -0.00358 2.04925 A10 1.38593 0.03432 0.00000 -0.03656 -0.03670 1.34923 A11 2.09637 -0.00054 0.00000 0.00375 0.00215 2.09852 A12 2.10409 -0.00715 0.00000 0.01260 0.01231 2.11640 A13 1.72509 0.00801 0.00000 -0.03839 -0.03818 1.68690 A14 1.95827 -0.03930 0.00000 0.01209 0.01233 1.97060 A15 2.01156 0.00630 0.00000 0.00894 0.00852 2.02008 A16 1.38592 0.03432 0.00000 -0.03655 -0.03670 1.34922 A17 1.95824 -0.03930 0.00000 0.01209 0.01233 1.97057 A18 1.72509 0.00801 0.00000 -0.03839 -0.03819 1.68691 A19 2.10409 -0.00715 0.00000 0.01260 0.01231 2.11639 A20 2.09640 -0.00054 0.00000 0.00374 0.00215 2.09855 A21 2.01155 0.00630 0.00000 0.00894 0.00852 2.02007 A22 2.17538 0.02144 0.00000 0.01166 0.01160 2.18698 A23 2.05283 -0.01428 0.00000 -0.00360 -0.00358 2.04925 A24 2.03836 -0.00785 0.00000 -0.00825 -0.00820 2.03015 A25 1.50100 0.01907 0.00000 0.02812 0.02840 1.52940 A26 1.94923 -0.03312 0.00000 0.01680 0.01667 1.96590 A27 0.98595 0.04852 0.00000 -0.01913 -0.01922 0.96673 A28 2.04409 -0.00072 0.00000 -0.00776 -0.00829 2.03580 A29 2.20718 0.02875 0.00000 0.01324 0.01339 2.22057 A30 1.95624 -0.01116 0.00000 0.00311 0.00323 1.95947 D1 -1.84657 0.05103 0.00000 -0.02788 -0.02774 -1.87430 D2 1.09485 0.04501 0.00000 -0.02958 -0.02941 1.06544 D3 -2.58455 -0.01997 0.00000 -0.01926 -0.01928 -2.60383 D4 0.35687 -0.02599 0.00000 -0.02095 -0.02096 0.33591 D5 0.11437 0.02346 0.00000 0.00484 0.00483 0.11919 D6 3.05579 0.01745 0.00000 0.00314 0.00315 3.05894 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 2.05320 0.00280 0.00000 0.00535 0.00574 2.05894 D9 -2.43533 0.02107 0.00000 -0.00564 -0.00545 -2.44078 D10 2.43536 -0.02107 0.00000 0.00563 0.00545 2.44080 D11 -1.79461 -0.01827 0.00000 0.01099 0.01118 -1.78342 D12 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D13 -2.05321 -0.00280 0.00000 -0.00536 -0.00574 -2.05895 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 1.79466 0.01827 0.00000 -0.01099 -0.01119 1.78347 D16 1.78800 -0.04241 0.00000 -0.00414 -0.00402 1.78398 D17 -2.85205 -0.01351 0.00000 -0.07017 -0.07021 -2.92226 D18 -0.12546 -0.01590 0.00000 0.00215 0.00233 -0.12313 D19 -1.15191 -0.03706 0.00000 -0.00196 -0.00187 -1.15377 D20 0.49123 -0.00816 0.00000 -0.06800 -0.06806 0.42317 D21 -3.06536 -0.01055 0.00000 0.00433 0.00448 -3.06089 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.07404 -0.00429 0.00000 -0.00047 -0.00001 -2.07405 D24 2.08000 0.00096 0.00000 0.00602 0.00683 2.08683 D25 -2.07997 -0.00096 0.00000 -0.00601 -0.00683 -2.08680 D26 2.12917 -0.00525 0.00000 -0.00649 -0.00684 2.12233 D27 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D28 2.07405 0.00429 0.00000 0.00048 0.00002 2.07407 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.12913 0.00525 0.00000 0.00649 0.00685 -2.12229 D31 -1.78793 0.04241 0.00000 0.00414 0.00402 -1.78391 D32 1.15197 0.03706 0.00000 0.00195 0.00186 1.15383 D33 0.12548 0.01590 0.00000 -0.00215 -0.00232 0.12316 D34 3.06538 0.01055 0.00000 -0.00433 -0.00448 3.06089 D35 2.85212 0.01351 0.00000 0.07018 0.07021 2.92234 D36 -0.49117 0.00816 0.00000 0.06799 0.06806 -0.42311 D37 1.84656 -0.05103 0.00000 0.02788 0.02773 1.87429 D38 -0.11437 -0.02347 0.00000 -0.00485 -0.00483 -0.11920 D39 2.58462 0.01997 0.00000 0.01925 0.01927 2.60389 D40 -1.09485 -0.04502 0.00000 0.02959 0.02942 -1.06543 D41 -3.05578 -0.01745 0.00000 -0.00314 -0.00315 -3.05893 D42 -0.35679 0.02599 0.00000 0.02095 0.02095 -0.33584 Item Value Threshold Converged? Maximum Force 0.132062 0.000450 NO RMS Force 0.028680 0.000300 NO Maximum Displacement 0.136925 0.001800 NO RMS Displacement 0.037444 0.001200 NO Predicted change in Energy=-5.693004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.168346 5.327266 -1.804919 2 6 0 1.037351 4.600263 -0.589156 3 6 0 -0.117664 4.019777 -0.133931 4 6 0 1.341352 1.786946 -1.173122 5 6 0 2.189349 2.837287 -1.409669 6 6 0 2.380368 3.472393 -2.668224 7 1 0 2.040444 5.404431 -2.423846 8 1 0 1.951908 4.341858 -0.087658 9 1 0 2.608881 3.336465 -0.555559 10 1 0 1.890111 3.013802 -3.526272 11 1 0 2.631696 4.499615 -2.844942 12 1 0 0.250620 5.522877 -2.358472 13 1 0 -0.183323 3.662345 0.887973 14 1 0 -1.065008 4.177947 -0.639888 15 1 0 0.824725 1.285956 -1.985880 16 1 0 1.403747 1.233483 -0.242456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422594 0.000000 3 C 2.481038 1.370494 0.000000 4 C 3.600412 2.889322 2.862548 0.000000 5 C 2.720049 2.260182 2.889308 1.370500 0.000000 6 C 2.377992 2.719983 3.600338 2.481052 1.422606 7 H 1.072185 2.240306 3.437792 3.890918 2.764228 8 H 2.129315 1.074564 2.094996 2.842285 2.016885 9 H 2.756688 2.016934 2.842312 2.095000 1.074565 10 H 2.972560 3.445390 4.068308 2.709914 2.144927 11 H 1.976879 2.764170 3.890862 3.437811 2.240316 12 H 1.089452 2.144911 2.709895 4.068407 3.445474 13 H 3.442475 2.133458 1.084599 3.176455 3.404328 14 H 2.768773 2.144957 1.085574 3.433918 3.602884 15 H 4.059927 3.602871 3.433888 1.085574 2.144958 16 H 4.388139 3.404358 3.176461 1.084598 2.133482 6 7 8 9 10 6 C 0.000000 7 H 1.976876 0.000000 8 H 2.756604 2.568010 0.000000 9 H 2.129330 2.844310 1.288938 0.000000 10 H 1.089452 2.636863 3.686681 3.073415 0.000000 11 H 1.072185 1.159997 2.844225 2.568017 1.794937 12 H 2.972584 1.794930 3.073399 3.686772 3.216697 13 H 4.388066 4.352947 2.443932 3.160125 4.919888 14 H 4.059873 3.785578 3.071418 3.769970 4.291757 15 H 2.768777 4.316436 3.769924 3.071420 2.548197 16 H 3.442508 4.749806 3.160133 2.443955 3.766901 11 12 13 14 15 11 H 0.000000 12 H 2.636900 0.000000 13 H 4.749737 3.766867 0.000000 14 H 4.316406 2.548185 1.837817 0.000000 15 H 3.785596 4.291843 3.862954 3.707614 0.000000 16 H 4.352978 4.919973 3.113845 3.862975 1.837811 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 -1.189127 1.258929 -0.121101 2 6 0 -1.130075 -0.048709 0.436008 3 6 0 -1.431156 -1.207860 -0.230306 4 6 0 1.431392 -1.207631 -0.230303 5 6 0 1.130108 -0.048528 0.436012 6 6 0 1.188865 1.259123 -0.121129 7 1 0 -0.580194 2.102522 0.138000 8 1 0 -0.644426 -0.138497 1.390350 9 1 0 0.644512 -0.138404 1.390375 10 1 0 1.608185 1.344916 -1.122984 11 1 0 0.579803 2.102607 0.138021 12 1 0 -1.608513 1.344646 -1.122936 13 1 0 -1.556727 -2.135689 0.317161 14 1 0 -1.853707 -1.189450 -1.230097 15 1 0 1.853907 -1.189143 -1.230109 16 1 0 1.557118 -2.135457 0.317133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4467761 3.4107453 2.1968044 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2482731264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004497 0.000000 0.000014 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724282. 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. SCF Done: E(RHF) = -231.420715936 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0013 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 -0.037170643 -0.037154007 -0.005476630 2 6 -0.031196130 0.053663376 0.008328413 3 6 0.010300643 0.023887259 0.002171835 4 6 0.024744190 0.001788577 -0.008122052 5 6 0.030758495 -0.041160137 -0.035808110 6 6 -0.049421068 -0.018401681 0.003262815 7 1 -0.017992664 0.060247093 0.043241251 8 1 -0.028282910 0.041093198 0.017869648 9 1 0.025698980 -0.041518342 -0.020580499 10 1 0.005880898 0.000929448 0.006274425 11 1 0.055261410 -0.051862249 -0.008936844 12 1 0.005886179 0.000920580 0.006269833 13 1 0.003049419 -0.005576529 -0.011349544 14 1 0.008680466 -0.004361493 0.000716689 15 1 0.000967591 0.007442117 0.006210109 16 1 -0.007164855 0.010062790 -0.004071339 ------------------------------------------------------------------- Cartesian Forces: Max 0.060247093 RMS 0.026113336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126023445 RMS 0.026479654 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01224 0.00577 0.01552 0.01602 0.01876 Eigenvalues --- 0.02435 0.02733 0.03201 0.03884 0.04598 Eigenvalues --- 0.04717 0.05123 0.05453 0.05995 0.06469 Eigenvalues --- 0.07439 0.08256 0.08443 0.09360 0.09841 Eigenvalues --- 0.10597 0.11477 0.12882 0.13809 0.15680 Eigenvalues --- 0.15767 0.17520 0.23520 0.34437 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34551 0.34597 0.35133 0.38592 0.40868 Eigenvalues --- 0.42220 0.447811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D40 D2 A27 1 0.50649 -0.46295 0.19528 -0.19526 -0.19178 A4 D37 D1 A10 A16 1 -0.19175 0.17716 -0.17716 -0.15828 -0.15828 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04484 0.04484 -0.14037 -0.01224 2 R2 -0.46295 -0.46295 0.00000 0.00577 3 R3 0.00065 0.00065 0.04242 0.01552 4 R4 0.00203 0.00203 0.00001 0.01602 5 R5 -0.04469 -0.04469 0.00001 0.01876 6 R6 -0.00229 -0.00229 -0.02941 0.02435 7 R7 0.50649 0.50649 0.00000 0.02733 8 R8 -0.00459 -0.00459 0.00000 0.03201 9 R9 -0.00355 -0.00355 0.02031 0.03884 10 R10 -0.04468 -0.04468 0.00000 0.04598 11 R11 -0.00355 -0.00355 0.01005 0.04717 12 R12 -0.00459 -0.00459 0.01599 0.05123 13 R13 0.04484 0.04484 0.00000 0.05453 14 R14 -0.00229 -0.00229 0.03169 0.05995 15 R15 0.00203 0.00203 0.00000 0.06469 16 R16 0.00065 0.00065 0.00217 0.07439 17 A1 0.03592 0.03592 -0.01326 0.08256 18 A2 -0.02135 -0.02135 0.00000 0.08443 19 A3 -0.03021 -0.03021 0.00980 0.09360 20 A4 -0.19175 -0.19175 -0.00001 0.09841 21 A5 0.10238 0.10238 0.03009 0.10597 22 A6 0.01485 0.01485 -0.00001 0.11477 23 A7 0.02206 0.02206 0.00001 0.12882 24 A8 -0.02748 -0.02748 0.03493 0.13809 25 A9 0.00242 0.00242 0.00000 0.15680 26 A10 -0.15828 -0.15828 0.00321 0.15767 27 A11 0.00069 0.00069 0.00000 0.17520 28 A12 0.03751 0.03751 0.02975 0.23520 29 A13 -0.11020 -0.11020 -0.00021 0.34437 30 A14 0.11226 0.11226 -0.00012 0.34437 31 A15 0.01367 0.01367 -0.01229 0.34437 32 A16 -0.15828 -0.15828 -0.00251 0.34438 33 A17 0.11225 0.11225 -0.00007 0.34441 34 A18 -0.11020 -0.11020 -0.00003 0.34441 35 A19 0.03751 0.03751 -0.00621 0.34442 36 A20 0.00069 0.00069 -0.02822 0.34551 37 A21 0.01367 0.01367 0.00000 0.34597 38 A22 0.02206 0.02206 -0.00264 0.35133 39 A23 0.00241 0.00241 -0.00001 0.38592 40 A24 -0.02749 -0.02749 0.00000 0.40868 41 A25 0.03593 0.03593 -0.02459 0.42220 42 A26 0.10238 0.10238 -0.03407 0.44781 43 A27 -0.19178 -0.19178 0.000001000.00000 44 A28 -0.03021 -0.03021 0.000001000.00000 45 A29 -0.02135 -0.02135 0.000001000.00000 46 A30 0.01484 0.01484 0.000001000.00000 47 D1 -0.17716 -0.17716 0.000001000.00000 48 D2 -0.19526 -0.19526 0.000001000.00000 49 D3 0.05837 0.05837 0.000001000.00000 50 D4 0.04027 0.04027 0.000001000.00000 51 D5 -0.04750 -0.04750 0.000001000.00000 52 D6 -0.06560 -0.06560 0.000001000.00000 53 D7 -0.00001 -0.00001 0.000001000.00000 54 D8 0.00088 0.00088 0.000001000.00000 55 D9 -0.09693 -0.09693 0.000001000.00000 56 D10 0.09691 0.09691 0.000001000.00000 57 D11 0.09780 0.09780 0.000001000.00000 58 D12 -0.00001 -0.00001 0.000001000.00000 59 D13 -0.00089 -0.00089 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.09781 -0.09781 0.000001000.00000 62 D16 0.08474 0.08474 0.000001000.00000 63 D17 -0.13732 -0.13732 0.000001000.00000 64 D18 0.04370 0.04370 0.000001000.00000 65 D19 0.10609 0.10609 0.000001000.00000 66 D20 -0.11597 -0.11597 0.000001000.00000 67 D21 0.06505 0.06505 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01874 0.01874 0.000001000.00000 70 D24 0.02097 0.02097 0.000001000.00000 71 D25 -0.02096 -0.02096 0.000001000.00000 72 D26 -0.00222 -0.00222 0.000001000.00000 73 D27 0.00001 0.00001 0.000001000.00000 74 D28 -0.01874 -0.01874 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00223 0.00223 0.000001000.00000 77 D31 -0.08473 -0.08473 0.000001000.00000 78 D32 -0.10610 -0.10610 0.000001000.00000 79 D33 -0.04369 -0.04369 0.000001000.00000 80 D34 -0.06506 -0.06506 0.000001000.00000 81 D35 0.13735 0.13735 0.000001000.00000 82 D36 0.11597 0.11597 0.000001000.00000 83 D37 0.17716 0.17716 0.000001000.00000 84 D38 0.04749 0.04749 0.000001000.00000 85 D39 -0.05841 -0.05841 0.000001000.00000 86 D40 0.19528 0.19528 0.000001000.00000 87 D41 0.06561 0.06561 0.000001000.00000 88 D42 -0.04029 -0.04029 0.000001000.00000 RFO step: Lambda0=1.343832026D-01 Lambda=-6.76372538D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.03104872 RMS(Int)= 0.00718915 Iteration 2 RMS(Cart)= 0.01033986 RMS(Int)= 0.00038921 Iteration 3 RMS(Cart)= 0.00002177 RMS(Int)= 0.00038904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68831 -0.03512 0.00000 0.01508 0.01507 2.70339 R2 4.49375 0.12602 0.00000 -0.05158 -0.05149 4.44226 R3 2.02614 -0.03526 0.00000 -0.01334 -0.01334 2.01280 R4 2.05877 -0.00798 0.00000 -0.00201 -0.00201 2.05675 R5 2.58986 -0.03698 0.00000 -0.02916 -0.02913 2.56073 R6 2.03063 -0.02561 0.00000 -0.00779 -0.00779 2.02284 R7 5.40943 0.04413 0.00000 0.26972 0.26963 5.67906 R8 2.04960 -0.00904 0.00000 -0.00429 -0.00429 2.04530 R9 2.05144 -0.00854 0.00000 -0.00377 -0.00377 2.04767 R10 2.58987 -0.03699 0.00000 -0.02916 -0.02913 2.56074 R11 2.05144 -0.00854 0.00000 -0.00377 -0.00377 2.04767 R12 2.04959 -0.00904 0.00000 -0.00429 -0.00429 2.04530 R13 2.68834 -0.03513 0.00000 0.01508 0.01507 2.70341 R14 2.03063 -0.02561 0.00000 -0.00779 -0.00779 2.02284 R15 2.05876 -0.00798 0.00000 -0.00201 -0.00201 2.05675 R16 2.02614 -0.03526 0.00000 -0.01334 -0.01334 2.01279 A1 1.52935 0.01547 0.00000 0.02322 0.02363 1.55298 A2 2.22057 0.02909 0.00000 0.01141 0.01158 2.23215 A3 2.03579 -0.00038 0.00000 -0.00763 -0.00823 2.02757 A4 0.96673 0.05130 0.00000 -0.01584 -0.01595 0.95077 A5 1.96593 -0.02903 0.00000 0.02217 0.02196 1.98789 A6 1.95945 -0.01180 0.00000 0.00561 0.00570 1.96516 A7 2.18698 0.01611 0.00000 0.01336 0.01322 2.20021 A8 2.03015 -0.00443 0.00000 -0.00889 -0.00880 2.02135 A9 2.04925 -0.01190 0.00000 -0.00371 -0.00368 2.04557 A10 1.34923 0.03001 0.00000 -0.04168 -0.04173 1.30750 A11 2.09852 0.00076 0.00000 0.00088 -0.00099 2.09752 A12 2.11640 -0.00634 0.00000 0.01287 0.01270 2.12910 A13 1.68690 0.00705 0.00000 -0.04085 -0.04067 1.64624 A14 1.97060 -0.03519 0.00000 0.02033 0.02056 1.99116 A15 2.02008 0.00487 0.00000 0.00699 0.00673 2.02681 A16 1.34922 0.03001 0.00000 -0.04168 -0.04173 1.30749 A17 1.97057 -0.03519 0.00000 0.02033 0.02056 1.99113 A18 1.68691 0.00705 0.00000 -0.04085 -0.04067 1.64624 A19 2.11639 -0.00634 0.00000 0.01287 0.01270 2.12909 A20 2.09855 0.00075 0.00000 0.00088 -0.00099 2.09755 A21 2.02007 0.00487 0.00000 0.00699 0.00673 2.02679 A22 2.18698 0.01611 0.00000 0.01336 0.01322 2.20020 A23 2.04925 -0.01190 0.00000 -0.00371 -0.00368 2.04557 A24 2.03015 -0.00442 0.00000 -0.00889 -0.00880 2.02136 A25 1.52940 0.01547 0.00000 0.02322 0.02363 1.55303 A26 1.96590 -0.02903 0.00000 0.02217 0.02196 1.98786 A27 0.96673 0.05130 0.00000 -0.01585 -0.01596 0.95076 A28 2.03580 -0.00038 0.00000 -0.00763 -0.00823 2.02757 A29 2.22057 0.02908 0.00000 0.01140 0.01158 2.23215 A30 1.95947 -0.01180 0.00000 0.00561 0.00570 1.96517 D1 -1.87430 0.04503 0.00000 -0.03827 -0.03807 -1.91238 D2 1.06544 0.04217 0.00000 -0.03446 -0.03423 1.03121 D3 -2.60383 -0.02642 0.00000 -0.03082 -0.03086 -2.63469 D4 0.33591 -0.02927 0.00000 -0.02701 -0.02701 0.30890 D5 0.11919 0.02028 0.00000 -0.00218 -0.00217 0.11702 D6 3.05894 0.01742 0.00000 0.00164 0.00167 3.06061 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 2.05894 0.00148 0.00000 0.00595 0.00636 2.06530 D9 -2.44078 0.01890 0.00000 -0.00512 -0.00490 -2.44568 D10 2.44080 -0.01890 0.00000 0.00511 0.00490 2.44570 D11 -1.78342 -0.01742 0.00000 0.01107 0.01126 -1.77216 D12 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D13 -2.05895 -0.00148 0.00000 -0.00595 -0.00636 -2.06532 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 1.78347 0.01742 0.00000 -0.01107 -0.01126 1.77220 D16 1.78398 -0.03688 0.00000 0.00754 0.00773 1.79171 D17 -2.92226 -0.01129 0.00000 -0.06503 -0.06492 -2.98718 D18 -0.12313 -0.01281 0.00000 0.00762 0.00778 -0.11536 D19 -1.15377 -0.03483 0.00000 0.00420 0.00433 -1.14944 D20 0.42317 -0.00923 0.00000 -0.06837 -0.06832 0.35485 D21 -3.06089 -0.01075 0.00000 0.00428 0.00438 -3.05651 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.07405 -0.00473 0.00000 0.00146 0.00206 -2.07199 D24 2.08683 -0.00040 0.00000 0.00852 0.00963 2.09646 D25 -2.08680 0.00040 0.00000 -0.00851 -0.00963 -2.09643 D26 2.12233 -0.00433 0.00000 -0.00705 -0.00756 2.11477 D27 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D28 2.07407 0.00473 0.00000 -0.00146 -0.00206 2.07201 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.12229 0.00433 0.00000 0.00706 0.00757 -2.11472 D31 -1.78391 0.03688 0.00000 -0.00754 -0.00773 -1.79164 D32 1.15383 0.03482 0.00000 -0.00421 -0.00434 1.14949 D33 0.12316 0.01281 0.00000 -0.00762 -0.00777 0.11538 D34 3.06089 0.01075 0.00000 -0.00428 -0.00438 3.05651 D35 2.92234 0.01129 0.00000 0.06503 0.06493 2.98727 D36 -0.42311 0.00923 0.00000 0.06837 0.06832 -0.35479 D37 1.87429 -0.04503 0.00000 0.03827 0.03807 1.91237 D38 -0.11920 -0.02028 0.00000 0.00217 0.00217 -0.11703 D39 2.60389 0.02642 0.00000 0.03081 0.03085 2.63473 D40 -1.06543 -0.04218 0.00000 0.03446 0.03423 -1.03120 D41 -3.05893 -0.01743 0.00000 -0.00163 -0.00167 -3.06060 D42 -0.33584 0.02927 0.00000 0.02701 0.02701 -0.30883 Item Value Threshold Converged? Maximum Force 0.126023 0.000450 NO RMS Force 0.026480 0.000300 NO Maximum Displacement 0.147694 0.001800 NO RMS Displacement 0.038521 0.001200 NO Predicted change in Energy=-9.954691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173570 5.317985 -1.815171 2 6 0 1.014559 4.608107 -0.583374 3 6 0 -0.141170 4.083919 -0.108237 4 6 0 1.390570 1.739796 -1.199227 5 6 0 2.186778 2.814187 -1.418288 6 6 0 2.371704 3.484363 -2.668582 7 1 0 2.042434 5.377676 -2.428363 8 1 0 1.920390 4.324442 -0.088554 9 1 0 2.579560 3.315690 -0.558018 10 1 0 1.907026 3.019184 -3.535916 11 1 0 2.609698 4.509556 -2.832376 12 1 0 0.259460 5.540621 -2.362367 13 1 0 -0.186469 3.690160 0.898904 14 1 0 -1.093048 4.256103 -0.596530 15 1 0 0.889443 1.222160 -2.008594 16 1 0 1.428396 1.218758 -0.251325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430571 0.000000 3 C 2.482958 1.355078 0.000000 4 C 3.637294 2.957680 3.005229 0.000000 5 C 2.730038 2.299854 2.957667 1.355083 0.000000 6 C 2.350745 2.729970 3.637219 2.482970 1.430583 7 H 1.065125 2.247832 3.438737 3.894852 2.759088 8 H 2.127456 1.070441 2.075637 2.862639 2.029785 9 H 2.750713 2.029831 2.862665 2.075641 1.070443 10 H 2.963681 3.469680 4.132523 2.713609 2.145841 11 H 1.936680 2.759020 3.894788 3.438753 2.247840 12 H 1.088387 2.145826 2.713592 4.132623 3.469767 13 H 3.444665 2.117130 1.082327 3.270034 3.430599 14 H 2.783925 2.136840 1.083582 3.586559 3.675822 15 H 4.110222 3.675805 3.586528 1.083582 2.136841 16 H 4.394793 3.430628 3.270040 1.082326 2.117153 6 7 8 9 10 6 C 0.000000 7 H 1.936688 0.000000 8 H 2.750629 2.568833 0.000000 9 H 2.127471 2.835222 1.293245 0.000000 10 H 1.088387 2.609118 3.686215 3.067261 0.000000 11 H 1.065125 1.112946 2.835132 2.568838 1.791627 12 H 2.963703 1.791620 3.067246 3.686306 3.232543 13 H 4.394718 4.345851 2.411689 3.148613 4.949803 14 H 4.110169 3.800630 3.056717 3.791294 4.378402 15 H 2.783926 4.332887 3.791248 3.056719 2.568557 16 H 3.444695 4.734252 3.148623 2.411713 3.776130 11 12 13 14 15 11 H 0.000000 12 H 2.609142 0.000000 13 H 4.734175 3.776101 0.000000 14 H 4.332849 2.568549 1.838070 0.000000 15 H 3.800641 4.378486 3.962594 3.889603 0.000000 16 H 4.345878 4.949890 3.168382 3.962614 1.838063 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 -1.175483 1.262639 -0.111230 2 6 0 -1.149910 -0.063463 0.424805 3 6 0 -1.502516 -1.195784 -0.230750 4 6 0 1.502712 -1.195591 -0.230748 5 6 0 1.149944 -0.063316 0.424811 6 6 0 1.175262 1.262790 -0.111257 7 1 0 -0.556637 2.087766 0.154639 8 1 0 -0.646581 -0.177538 1.362616 9 1 0 0.646664 -0.177467 1.362642 10 1 0 1.616129 1.372423 -1.100298 11 1 0 0.556309 2.087823 0.154656 12 1 0 -1.616414 1.372207 -1.100250 13 1 0 -1.584030 -2.132189 0.305843 14 1 0 -1.944722 -1.172471 -1.219720 15 1 0 1.944880 -1.172207 -1.219732 16 1 0 1.584352 -2.132003 0.305812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4896201 3.2862232 2.1435318 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5041286669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004459 0.000000 0.000008 Ang= -0.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724121. 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. SCF Done: E(RHF) = -231.420869632 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0010 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 -0.042348690 -0.037101566 -0.009960526 2 6 -0.021858265 0.045737062 0.008633862 3 6 0.005547846 0.021579524 0.002800114 4 6 0.020858217 -0.001846516 -0.008111010 5 6 0.029054613 -0.032189305 -0.027637585 6 6 -0.053526860 -0.019990431 -0.001985707 7 1 -0.016980146 0.067799534 0.044460106 8 1 -0.024136213 0.040059290 0.019058933 9 1 0.027309374 -0.038670709 -0.017584740 10 1 0.005254926 0.001386754 0.005407999 11 1 0.062204736 -0.053385272 -0.011941810 12 1 0.005628409 0.000814313 0.005141219 13 1 0.001584720 -0.004693167 -0.009804776 14 1 0.007264934 -0.003660862 0.000425154 15 1 0.000736714 0.006329707 0.005074719 16 1 -0.006594314 0.007831642 -0.003975951 ------------------------------------------------------------------- Cartesian Forces: Max 0.067799534 RMS 0.025880800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126081713 RMS 0.025733432 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 --- -0.01384 0.00563 0.01587 0.01873 0.02023 Eigenvalues --- 0.02560 0.02636 0.03130 0.04050 0.04416 Eigenvalues --- 0.04516 0.05021 0.05257 0.05731 0.06486 Eigenvalues --- 0.07322 0.08408 0.08623 0.09704 0.09980 Eigenvalues --- 0.11523 0.11924 0.12909 0.13791 0.15704 Eigenvalues --- 0.15825 0.17623 0.23431 0.34437 0.34437 Eigenvalues --- 0.34438 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34586 0.34597 0.35269 0.38713 0.40967 Eigenvalues --- 0.42468 0.451511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D36 D20 D3 D39 1 0.72650 0.20639 -0.20639 -0.19143 0.19141 D37 D1 R2 A16 A10 1 0.17288 -0.17287 -0.16547 -0.15064 -0.15064 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04523 0.07619 -0.01269 -0.01384 2 R2 -0.44856 -0.16547 0.00000 0.00563 3 R3 0.00102 -0.03395 0.00000 0.01587 4 R4 0.00208 0.00025 -0.00002 0.01873 5 R5 -0.04035 -0.02812 0.07237 0.02023 6 R6 -0.00180 -0.00245 -0.11397 0.02560 7 R7 0.48577 0.72650 0.00006 0.02636 8 R8 -0.00430 -0.00007 0.00000 0.03130 9 R9 -0.00329 -0.00035 0.07727 0.04050 10 R10 -0.04035 -0.02812 0.00000 0.04416 11 R11 -0.00329 -0.00035 0.02429 0.04516 12 R12 -0.00430 -0.00007 0.05039 0.05021 13 R13 0.04523 0.07620 0.00000 0.05257 14 R14 -0.00180 -0.00245 0.05689 0.05731 15 R15 0.00208 0.00025 0.00000 0.06486 16 R16 0.00102 -0.03395 0.00584 0.07322 17 A1 0.02921 0.03041 -0.02489 0.08408 18 A2 -0.02514 0.05437 0.00000 0.08623 19 A3 -0.03084 -0.01929 0.01895 0.09704 20 A4 -0.18786 0.02028 -0.00001 0.09980 21 A5 0.10978 0.06981 0.00006 0.11523 22 A6 0.02290 -0.00021 0.12752 0.11924 23 A7 0.02877 0.02011 0.00004 0.12909 24 A8 -0.03025 0.00131 0.03352 0.13791 25 A9 -0.00051 -0.00634 0.00000 0.15704 26 A10 -0.16159 -0.15064 -0.00589 0.15825 27 A11 -0.00880 -0.00833 0.00000 0.17623 28 A12 0.03697 0.03864 0.03634 0.23431 29 A13 -0.11361 -0.09683 -0.00010 0.34437 30 A14 0.12474 0.08618 -0.00013 0.34437 31 A15 0.01136 0.01210 -0.02736 0.34438 32 A16 -0.16159 -0.15064 0.00034 0.34439 33 A17 0.12473 0.08618 -0.00002 0.34441 34 A18 -0.11361 -0.09683 -0.00009 0.34441 35 A19 0.03697 0.03863 -0.00859 0.34442 36 A20 -0.00879 -0.00832 -0.05735 0.34586 37 A21 0.01135 0.01210 -0.00001 0.34597 38 A22 0.02878 0.02011 -0.01868 0.35269 39 A23 -0.00051 -0.00634 -0.00002 0.38713 40 A24 -0.03026 0.00131 0.00000 0.40967 41 A25 0.02921 0.03042 -0.04536 0.42468 42 A26 0.10978 0.06982 -0.03579 0.45151 43 A27 -0.18790 0.02025 0.000001000.00000 44 A28 -0.03084 -0.01929 0.000001000.00000 45 A29 -0.02514 0.05437 0.000001000.00000 46 A30 0.02290 -0.00021 0.000001000.00000 47 D1 -0.19010 -0.17287 0.000001000.00000 48 D2 -0.20302 -0.08183 0.000001000.00000 49 D3 0.04514 -0.19143 0.000001000.00000 50 D4 0.03222 -0.10040 0.000001000.00000 51 D5 -0.05648 -0.08144 0.000001000.00000 52 D6 -0.06940 0.00960 0.000001000.00000 53 D7 -0.00001 -0.00001 0.000001000.00000 54 D8 0.00403 0.00876 0.000001000.00000 55 D9 -0.09462 -0.02986 0.000001000.00000 56 D10 0.09460 0.02983 0.000001000.00000 57 D11 0.09864 0.03860 0.000001000.00000 58 D12 -0.00001 -0.00002 0.000001000.00000 59 D13 -0.00404 -0.00877 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.09865 -0.03862 0.000001000.00000 62 D16 0.10469 0.09046 0.000001000.00000 63 D17 -0.12570 -0.11341 0.000001000.00000 64 D18 0.05155 0.07676 0.000001000.00000 65 D19 0.12070 -0.00252 0.000001000.00000 66 D20 -0.10969 -0.20639 0.000001000.00000 67 D21 0.06756 -0.01622 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.02573 0.01753 0.000001000.00000 70 D24 0.03245 0.02769 0.000001000.00000 71 D25 -0.03243 -0.02768 0.000001000.00000 72 D26 -0.00671 -0.01015 0.000001000.00000 73 D27 0.00001 0.00001 0.000001000.00000 74 D28 -0.02572 -0.01752 0.000001000.00000 75 D29 0.00000 0.00001 0.000001000.00000 76 D30 0.00672 0.01016 0.000001000.00000 77 D31 -0.10468 -0.09045 0.000001000.00000 78 D32 -0.12071 0.00251 0.000001000.00000 79 D33 -0.05154 -0.07675 0.000001000.00000 80 D34 -0.06757 0.01621 0.000001000.00000 81 D35 0.12572 0.11342 0.000001000.00000 82 D36 0.10969 0.20639 0.000001000.00000 83 D37 0.19010 0.17288 0.000001000.00000 84 D38 0.05647 0.08143 0.000001000.00000 85 D39 -0.04518 0.19141 0.000001000.00000 86 D40 0.20305 0.08185 0.000001000.00000 87 D41 0.06942 -0.00959 0.000001000.00000 88 D42 -0.03223 0.10039 0.000001000.00000 RFO step: Lambda0=7.531965701D-03 Lambda=-2.03198483D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.05448390 RMS(Int)= 0.00276140 Iteration 2 RMS(Cart)= 0.00357129 RMS(Int)= 0.00079985 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00079984 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70339 -0.02671 0.00000 0.00120 0.00120 2.70459 R2 4.44226 0.12608 0.00000 0.14107 0.14114 4.58340 R3 2.01280 -0.03565 0.00000 -0.02763 -0.02763 1.98517 R4 2.05675 -0.00715 0.00000 -0.00471 -0.00471 2.05205 R5 2.56073 -0.03044 0.00000 -0.02336 -0.02334 2.53738 R6 2.02284 -0.02223 0.00000 -0.01502 -0.01502 2.00782 R7 5.67906 0.04127 0.00000 0.22095 0.22088 5.89994 R8 2.04530 -0.00748 0.00000 -0.00472 -0.00472 2.04058 R9 2.04767 -0.00716 0.00000 -0.00464 -0.00464 2.04304 R10 2.56074 -0.03045 0.00000 -0.02337 -0.02335 2.53739 R11 2.04767 -0.00715 0.00000 -0.00464 -0.00464 2.04304 R12 2.04530 -0.00748 0.00000 -0.00472 -0.00472 2.04058 R13 2.70341 -0.02672 0.00000 0.00120 0.00120 2.70461 R14 2.02284 -0.02223 0.00000 -0.01501 -0.01501 2.00783 R15 2.05675 -0.00715 0.00000 -0.00471 -0.00471 2.05204 R16 2.01279 -0.03565 0.00000 -0.02763 -0.02763 1.98516 A1 1.55298 0.01276 0.00000 0.01892 0.01899 1.57197 A2 2.23215 0.02987 0.00000 0.03787 0.03420 2.26635 A3 2.02757 -0.00008 0.00000 -0.00001 -0.00073 2.02683 A4 0.95077 0.05477 0.00000 0.07653 0.07563 1.02640 A5 1.98789 -0.02694 0.00000 -0.01417 -0.01450 1.97339 A6 1.96516 -0.01317 0.00000 -0.00553 -0.00578 1.95937 A7 2.20021 0.01296 0.00000 0.01521 0.01525 2.21545 A8 2.02135 -0.00189 0.00000 -0.00025 -0.00047 2.02088 A9 2.04557 -0.01092 0.00000 -0.01040 -0.01056 2.03501 A10 1.30750 0.02808 0.00000 0.00206 0.00220 1.30970 A11 2.09752 0.00195 0.00000 0.00019 0.00010 2.09763 A12 2.12910 -0.00628 0.00000 0.00249 0.00237 2.13147 A13 1.64624 0.00696 0.00000 -0.01349 -0.01337 1.63286 A14 1.99116 -0.03300 0.00000 -0.01818 -0.01846 1.97270 A15 2.02681 0.00374 0.00000 0.00513 0.00482 2.03163 A16 1.30749 0.02809 0.00000 0.00206 0.00220 1.30969 A17 1.99113 -0.03300 0.00000 -0.01818 -0.01846 1.97266 A18 1.64624 0.00695 0.00000 -0.01349 -0.01337 1.63287 A19 2.12909 -0.00628 0.00000 0.00249 0.00237 2.13147 A20 2.09755 0.00195 0.00000 0.00019 0.00010 2.09766 A21 2.02679 0.00375 0.00000 0.00513 0.00482 2.03162 A22 2.20020 0.01296 0.00000 0.01521 0.01524 2.21545 A23 2.04557 -0.01092 0.00000 -0.01040 -0.01056 2.03501 A24 2.02136 -0.00189 0.00000 -0.00024 -0.00047 2.02089 A25 1.55303 0.01276 0.00000 0.01892 0.01899 1.57203 A26 1.98786 -0.02695 0.00000 -0.01417 -0.01450 1.97336 A27 0.95076 0.05477 0.00000 0.07653 0.07563 1.02639 A28 2.02757 -0.00008 0.00000 -0.00001 -0.00074 2.02684 A29 2.23215 0.02987 0.00000 0.03786 0.03419 2.26634 A30 1.96517 -0.01317 0.00000 -0.00553 -0.00578 1.95939 D1 -1.91238 0.04194 0.00000 0.01312 0.01368 -1.89870 D2 1.03121 0.04149 0.00000 0.03961 0.04023 1.07144 D3 -2.63469 -0.03160 0.00000 -0.09447 -0.09570 -2.73039 D4 0.30890 -0.03205 0.00000 -0.06798 -0.06914 0.23976 D5 0.11702 0.01819 0.00000 0.00722 0.00731 0.12434 D6 3.06061 0.01774 0.00000 0.03370 0.03387 3.09448 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 2.06530 0.00032 0.00000 0.00623 0.00520 2.07050 D9 -2.44568 0.01763 0.00000 0.03173 0.02930 -2.41639 D10 2.44570 -0.01763 0.00000 -0.03173 -0.02930 2.41640 D11 -1.77216 -0.01731 0.00000 -0.02551 -0.02410 -1.79626 D12 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D13 -2.06532 -0.00032 0.00000 -0.00623 -0.00520 -2.07052 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 1.77220 0.01731 0.00000 0.02550 0.02409 1.79630 D16 1.79171 -0.03371 0.00000 -0.01981 -0.02021 1.77150 D17 -2.98718 -0.00911 0.00000 -0.03479 -0.03494 -3.02213 D18 -0.11536 -0.01110 0.00000 0.00066 0.00053 -0.11483 D19 -1.14944 -0.03420 0.00000 -0.04769 -0.04800 -1.19744 D20 0.35485 -0.00961 0.00000 -0.06267 -0.06273 0.29212 D21 -3.05651 -0.01159 0.00000 -0.02722 -0.02726 -3.08377 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D23 -2.07199 -0.00534 0.00000 -0.00461 -0.00459 -2.07658 D24 2.09646 -0.00177 0.00000 0.00367 0.00356 2.10002 D25 -2.09643 0.00177 0.00000 -0.00367 -0.00355 -2.09998 D26 2.11477 -0.00357 0.00000 -0.00828 -0.00814 2.10662 D27 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D28 2.07201 0.00534 0.00000 0.00461 0.00459 2.07660 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.11472 0.00357 0.00000 0.00828 0.00814 -2.10657 D31 -1.79164 0.03371 0.00000 0.01981 0.02021 -1.77143 D32 1.14949 0.03420 0.00000 0.04769 0.04799 1.19748 D33 0.11538 0.01110 0.00000 -0.00066 -0.00053 0.11485 D34 3.05651 0.01159 0.00000 0.02722 0.02726 3.08377 D35 2.98727 0.00911 0.00000 0.03478 0.03494 3.02220 D36 -0.35479 0.00960 0.00000 0.06267 0.06272 -0.29207 D37 1.91237 -0.04195 0.00000 -0.01313 -0.01368 1.89869 D38 -0.11703 -0.01819 0.00000 -0.00722 -0.00732 -0.12435 D39 2.63473 0.03160 0.00000 0.09447 0.09569 2.73043 D40 -1.03120 -0.04149 0.00000 -0.03961 -0.04023 -1.07143 D41 -3.06060 -0.01774 0.00000 -0.03371 -0.03387 -3.09447 D42 -0.30883 0.03205 0.00000 0.06798 0.06914 -0.23969 Item Value Threshold Converged? Maximum Force 0.126082 0.000450 NO RMS Force 0.025733 0.000300 NO Maximum Displacement 0.195071 0.001800 NO RMS Displacement 0.056515 0.001200 NO Predicted change in Energy=-6.735107D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145492 5.343300 -1.806121 2 6 0 0.971296 4.653624 -0.564205 3 6 0 -0.168513 4.130132 -0.084930 4 6 0 1.422803 1.694838 -1.218358 5 6 0 2.209279 2.759062 -1.445960 6 6 0 2.381694 3.451420 -2.686643 7 1 0 2.011943 5.480904 -2.383952 8 1 0 1.863855 4.407622 -0.042940 9 1 0 2.635416 3.226867 -0.592458 10 1 0 1.909553 3.001617 -3.554934 11 1 0 2.693561 4.437772 -2.869418 12 1 0 0.239669 5.557210 -2.365494 13 1 0 -0.202213 3.727850 0.916601 14 1 0 -1.120340 4.278727 -0.575626 15 1 0 0.902056 1.183720 -2.016116 16 1 0 1.457351 1.188047 -0.265468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431207 0.000000 3 C 2.482113 1.342726 0.000000 4 C 3.705894 3.063689 3.122115 0.000000 5 C 2.817738 2.428880 3.063679 1.342728 0.000000 6 C 2.425433 2.817669 3.705822 2.482119 1.431217 7 H 1.050505 2.253623 3.444484 4.004996 2.885688 8 H 2.121402 1.062495 2.051654 2.989203 2.192153 9 H 2.858696 2.192197 2.989229 2.051657 1.062497 10 H 3.020864 3.543151 4.199147 2.721064 2.143931 11 H 2.084970 2.885619 4.004932 3.444490 2.253626 12 H 1.085896 2.143918 2.721054 4.199243 3.543238 13 H 3.440814 2.104036 1.079829 3.366283 3.512198 14 H 2.789522 2.124999 1.081128 3.682005 3.762077 15 H 4.171986 3.762057 3.681975 1.081128 2.124997 16 H 4.442635 3.512225 3.366288 1.079829 2.104055 6 7 8 9 10 6 C 0.000000 7 H 2.084980 0.000000 8 H 2.858609 2.579574 0.000000 9 H 2.121417 2.945989 1.513757 0.000000 10 H 1.085895 2.743820 3.783258 3.058411 0.000000 11 H 1.050503 1.337313 2.945896 2.579577 1.774018 12 H 3.020886 1.774011 3.058396 3.783352 3.276330 13 H 4.442562 4.343884 2.377277 3.252750 4.998159 14 H 4.171938 3.811360 3.034104 3.900307 4.437064 15 H 2.789516 4.453419 3.900260 3.034105 2.586071 16 H 3.440837 4.819146 3.252757 2.377299 3.783400 11 12 13 14 15 11 H 0.000000 12 H 2.743841 0.000000 13 H 4.819070 3.783380 0.000000 14 H 4.453383 2.586073 1.836618 0.000000 15 H 3.811360 4.437143 4.036439 3.967892 0.000000 16 H 4.343902 4.998244 3.256077 4.036458 1.836611 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 -1.212801 1.261549 -0.113609 2 6 0 -1.214424 -0.067567 0.417241 3 6 0 -1.560984 -1.193395 -0.227213 4 6 0 1.561131 -1.193251 -0.227212 5 6 0 1.214456 -0.067459 0.417248 6 6 0 1.212631 1.261655 -0.113634 7 1 0 -0.668779 2.107210 0.190458 8 1 0 -0.756840 -0.185794 1.368837 9 1 0 0.756916 -0.185737 1.368861 10 1 0 1.638051 1.380997 -1.105574 11 1 0 0.668534 2.107253 0.190470 12 1 0 -1.638279 1.380847 -1.105530 13 1 0 -1.627920 -2.127777 0.309892 14 1 0 -1.983891 -1.179375 -1.222096 15 1 0 1.984001 -1.179178 -1.222109 16 1 0 1.628157 -2.127644 0.309860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4917909 3.0603553 2.0442956 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6497746294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000562 0.000000 0.000010 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723949. 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. SCF Done: E(RHF) = -231.474229281 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0014 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 -0.042028122 -0.047803285 -0.011748831 2 6 -0.003118772 0.034554190 -0.002967605 3 6 -0.004146067 0.014894160 0.003332373 4 6 0.011080944 -0.008408813 -0.007519187 5 6 0.024873450 -0.008291335 -0.022912014 6 6 -0.062544103 -0.016401949 0.002875664 7 1 0.005210330 0.045060918 0.029507655 8 1 -0.006385940 0.021842643 0.014010860 9 1 0.019484341 -0.017748392 -0.004417517 10 1 0.003937943 0.000760802 0.004259119 11 1 0.049252265 -0.022340881 -0.001863963 12 1 0.004072787 0.000553579 0.004162533 13 1 0.000881596 -0.004450106 -0.008085854 14 1 0.005297542 -0.003107681 0.000434438 15 1 0.000234858 0.004640078 0.004040274 16 1 -0.006103050 0.006246071 -0.003107945 ------------------------------------------------------------------- Cartesian Forces: Max 0.062544103 RMS 0.019845706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058737820 RMS 0.014395857 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 --- -0.04848 0.00550 0.01640 0.01868 0.02182 Eigenvalues --- 0.02710 0.02915 0.03103 0.04500 0.04527 Eigenvalues --- 0.04877 0.05276 0.05485 0.06330 0.07327 Eigenvalues --- 0.08081 0.08618 0.09060 0.09767 0.09990 Eigenvalues --- 0.11207 0.12676 0.13639 0.15783 0.15862 Eigenvalues --- 0.17678 0.20303 0.26894 0.34436 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34442 Eigenvalues --- 0.34597 0.35229 0.38957 0.41058 0.41087 Eigenvalues --- 0.45022 0.493071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D20 1 0.68130 -0.23797 -0.23600 0.23597 -0.21918 D36 D37 D1 A10 A16 1 0.21917 0.16026 -0.16025 -0.14783 -0.14783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04603 0.06123 -0.00066 -0.04848 2 R2 -0.44160 -0.23797 0.00000 0.00550 3 R3 -0.00075 -0.00857 0.00000 0.01640 4 R4 0.00177 -0.00147 0.00000 0.01868 5 R5 -0.04239 -0.01598 -0.00149 0.02182 6 R6 -0.00283 0.01239 -0.00001 0.02710 7 R7 0.50293 0.68130 -0.05119 0.02915 8 R8 -0.00467 -0.00208 0.00000 0.03103 9 R9 -0.00365 -0.00180 0.00000 0.04500 10 R10 -0.04238 -0.01598 0.01686 0.04527 11 R11 -0.00365 -0.00180 -0.00172 0.04877 12 R12 -0.00467 -0.00208 0.02033 0.05276 13 R13 0.04603 0.06123 0.00000 0.05485 14 R14 -0.00283 0.01239 0.00000 0.06330 15 R15 0.00177 -0.00147 -0.00384 0.07327 16 R16 -0.00075 -0.00858 0.00366 0.08081 17 A1 0.03180 0.03746 0.00000 0.08618 18 A2 -0.01517 0.02256 0.00109 0.09060 19 A3 -0.02737 -0.00419 0.00155 0.09767 20 A4 -0.18971 0.03357 0.00000 0.09990 21 A5 0.10914 0.06052 0.00000 0.11207 22 A6 0.01939 0.01696 0.00000 0.12676 23 A7 0.02674 0.00492 0.00032 0.13639 24 A8 -0.02729 0.00386 0.00001 0.15783 25 A9 -0.00107 0.00405 0.01001 0.15862 26 A10 -0.16201 -0.14783 0.00000 0.17678 27 A11 -0.01087 -0.00726 0.06361 0.20303 28 A12 0.03445 0.03613 0.05281 0.26894 29 A13 -0.11407 -0.09412 -0.01215 0.34436 30 A14 0.12394 0.07598 -0.00003 0.34437 31 A15 0.01123 0.00937 -0.00012 0.34437 32 A16 -0.16201 -0.14783 0.00163 0.34440 33 A17 0.12394 0.07598 0.00000 0.34441 34 A18 -0.11407 -0.09412 0.00002 0.34441 35 A19 0.03444 0.03613 -0.00303 0.34442 36 A20 -0.01086 -0.00726 0.00000 0.34597 37 A21 0.01123 0.00937 0.00104 0.35229 38 A22 0.02674 0.00492 -0.00001 0.38957 39 A23 -0.00107 0.00405 0.01717 0.41058 40 A24 -0.02729 0.00385 0.00018 0.41087 41 A25 0.03181 0.03746 -0.04177 0.45022 42 A26 0.10915 0.06053 -0.07580 0.49307 43 A27 -0.18975 0.03355 0.000001000.00000 44 A28 -0.02738 -0.00419 0.000001000.00000 45 A29 -0.01517 0.02256 0.000001000.00000 46 A30 0.01939 0.01696 0.000001000.00000 47 D1 -0.18840 -0.16025 0.000001000.00000 48 D2 -0.20075 -0.06773 0.000001000.00000 49 D3 0.05024 -0.23600 0.000001000.00000 50 D4 0.03788 -0.14347 0.000001000.00000 51 D5 -0.05325 -0.07186 0.000001000.00000 52 D6 -0.06561 0.02067 0.000001000.00000 53 D7 -0.00001 -0.00001 0.000001000.00000 54 D8 0.01053 0.02769 0.000001000.00000 55 D9 -0.07976 0.02646 0.000001000.00000 56 D10 0.07974 -0.02649 0.000001000.00000 57 D11 0.09029 0.00121 0.000001000.00000 58 D12 -0.00001 -0.00002 0.000001000.00000 59 D13 -0.01054 -0.02770 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.09029 -0.00123 0.000001000.00000 62 D16 0.10246 0.07404 0.000001000.00000 63 D17 -0.12896 -0.12602 0.000001000.00000 64 D18 0.05130 0.07163 0.000001000.00000 65 D19 0.11711 -0.01912 0.000001000.00000 66 D20 -0.11431 -0.21918 0.000001000.00000 67 D21 0.06595 -0.02153 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.02592 0.01593 0.000001000.00000 70 D24 0.03354 0.03064 0.000001000.00000 71 D25 -0.03353 -0.03063 0.000001000.00000 72 D26 -0.00761 -0.01470 0.000001000.00000 73 D27 0.00001 0.00000 0.000001000.00000 74 D28 -0.02591 -0.01592 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00762 0.01471 0.000001000.00000 77 D31 -0.10244 -0.07404 0.000001000.00000 78 D32 -0.11712 0.01911 0.000001000.00000 79 D33 -0.05129 -0.07163 0.000001000.00000 80 D34 -0.06596 0.02152 0.000001000.00000 81 D35 0.12898 0.12603 0.000001000.00000 82 D36 0.11431 0.21917 0.000001000.00000 83 D37 0.18840 0.16026 0.000001000.00000 84 D38 0.05324 0.07185 0.000001000.00000 85 D39 -0.05027 0.23597 0.000001000.00000 86 D40 0.20077 0.06774 0.000001000.00000 87 D41 0.06562 -0.02066 0.000001000.00000 88 D42 -0.03789 0.14346 0.000001000.00000 RFO step: Lambda0=9.033689146D-06 Lambda=-7.04029192D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.07822504 RMS(Int)= 0.00669070 Iteration 2 RMS(Cart)= 0.00609595 RMS(Int)= 0.00348714 Iteration 3 RMS(Cart)= 0.00006299 RMS(Int)= 0.00348659 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00348659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70459 -0.02399 0.00000 -0.06365 -0.06372 2.64087 R2 4.58340 0.05874 0.00000 0.05270 0.05066 4.63407 R3 1.98517 -0.00603 0.00000 0.03759 0.03759 2.02275 R4 2.05205 -0.00543 0.00000 -0.01196 -0.01196 2.04009 R5 2.53738 -0.01133 0.00000 0.00573 0.00531 2.54270 R6 2.00782 -0.00355 0.00000 0.01942 0.01942 2.02725 R7 5.89994 0.02017 0.00000 -0.04385 -0.04181 5.85813 R8 2.04058 -0.00587 0.00000 -0.01284 -0.01284 2.02774 R9 2.04304 -0.00529 0.00000 -0.01101 -0.01101 2.03203 R10 2.53739 -0.01134 0.00000 0.00572 0.00530 2.54269 R11 2.04304 -0.00529 0.00000 -0.01101 -0.01101 2.03203 R12 2.04058 -0.00587 0.00000 -0.01284 -0.01284 2.02774 R13 2.70461 -0.02400 0.00000 -0.06367 -0.06374 2.64087 R14 2.00783 -0.00355 0.00000 0.01942 0.01942 2.02725 R15 2.05204 -0.00543 0.00000 -0.01196 -0.01196 2.04008 R16 1.98516 -0.00603 0.00000 0.03759 0.03759 2.02275 A1 1.57197 0.00746 0.00000 0.02920 0.03212 1.60410 A2 2.26635 0.00979 0.00000 -0.03501 -0.05130 2.21505 A3 2.02683 0.00238 0.00000 0.04325 0.04172 2.06855 A4 1.02640 0.03193 0.00000 0.12569 0.13546 1.16186 A5 1.97339 -0.01637 0.00000 -0.06302 -0.06442 1.90897 A6 1.95937 -0.00433 0.00000 0.03452 0.03742 1.99679 A7 2.21545 0.00164 0.00000 -0.02291 -0.02281 2.19265 A8 2.02088 0.00053 0.00000 0.00798 0.00800 2.02889 A9 2.03501 -0.00210 0.00000 0.01537 0.01519 2.05021 A10 1.30970 0.01489 0.00000 0.05248 0.05351 1.36321 A11 2.09763 0.00167 0.00000 0.01016 0.00909 2.10671 A12 2.13147 -0.00324 0.00000 -0.00983 -0.00883 2.12264 A13 1.63286 0.00449 0.00000 0.01951 0.01875 1.65161 A14 1.97270 -0.02044 0.00000 -0.07700 -0.07744 1.89526 A15 2.03163 0.00181 0.00000 0.00125 0.00119 2.03282 A16 1.30969 0.01489 0.00000 0.05248 0.05352 1.36321 A17 1.97266 -0.02044 0.00000 -0.07699 -0.07743 1.89523 A18 1.63287 0.00449 0.00000 0.01951 0.01874 1.65161 A19 2.13147 -0.00324 0.00000 -0.00983 -0.00883 2.12264 A20 2.09766 0.00167 0.00000 0.01015 0.00908 2.10673 A21 2.03162 0.00182 0.00000 0.00125 0.00119 2.03281 A22 2.21545 0.00163 0.00000 -0.02291 -0.02281 2.19264 A23 2.03501 -0.00209 0.00000 0.01538 0.01520 2.05021 A24 2.02089 0.00053 0.00000 0.00798 0.00800 2.02889 A25 1.57203 0.00746 0.00000 0.02920 0.03211 1.60414 A26 1.97336 -0.01637 0.00000 -0.06302 -0.06442 1.90894 A27 1.02639 0.03193 0.00000 0.12571 0.13548 1.16187 A28 2.02684 0.00238 0.00000 0.04324 0.04171 2.06855 A29 2.26634 0.00979 0.00000 -0.03502 -0.05131 2.21503 A30 1.95939 -0.00433 0.00000 0.03452 0.03742 1.99681 D1 -1.89870 0.02452 0.00000 0.09601 0.09600 -1.80270 D2 1.07144 0.02479 0.00000 0.10101 0.10059 1.17203 D3 -2.73039 -0.02461 0.00000 -0.15303 -0.15090 -2.88129 D4 0.23976 -0.02434 0.00000 -0.14803 -0.14632 0.09344 D5 0.12434 0.01051 0.00000 0.05051 0.05080 0.17513 D6 3.09448 0.01079 0.00000 0.05551 0.05538 -3.13332 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 2.07050 0.00244 0.00000 0.04753 0.04494 2.11544 D9 -2.41639 0.01531 0.00000 0.15963 0.15047 -2.26591 D10 2.41640 -0.01531 0.00000 -0.15962 -0.15047 2.26593 D11 -1.79626 -0.01287 0.00000 -0.11210 -0.10554 -1.90180 D12 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 D13 -2.07052 -0.00244 0.00000 -0.04752 -0.04493 -2.11545 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 1.79630 0.01287 0.00000 0.11210 0.10554 1.90183 D16 1.77150 -0.02140 0.00000 -0.09147 -0.09139 1.68010 D17 -3.02213 -0.00752 0.00000 -0.03951 -0.03930 -3.06143 D18 -0.11483 -0.00600 0.00000 -0.03119 -0.03156 -0.14639 D19 -1.19744 -0.02191 0.00000 -0.09583 -0.09535 -1.29279 D20 0.29212 -0.00803 0.00000 -0.04388 -0.04326 0.24886 D21 -3.08377 -0.00650 0.00000 -0.03556 -0.03552 -3.11929 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 -2.07658 -0.00294 0.00000 -0.01242 -0.01137 -2.08794 D24 2.10002 -0.00075 0.00000 0.00079 0.00190 2.10192 D25 -2.09998 0.00075 0.00000 -0.00080 -0.00191 -2.10189 D26 2.10662 -0.00219 0.00000 -0.01322 -0.01328 2.09334 D27 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D28 2.07660 0.00294 0.00000 0.01242 0.01137 2.08796 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.10657 0.00219 0.00000 0.01321 0.01327 -2.09330 D31 -1.77143 0.02140 0.00000 0.09144 0.09137 -1.68006 D32 1.19748 0.02190 0.00000 0.09582 0.09534 1.29282 D33 0.11485 0.00600 0.00000 0.03119 0.03155 0.14640 D34 3.08377 0.00650 0.00000 0.03556 0.03552 3.11928 D35 3.02220 0.00752 0.00000 0.03948 0.03927 3.06148 D36 -0.29207 0.00803 0.00000 0.04386 0.04324 -0.24883 D37 1.89869 -0.02452 0.00000 -0.09601 -0.09601 1.80268 D38 -0.12435 -0.01051 0.00000 -0.05051 -0.05080 -0.17515 D39 2.73043 0.02461 0.00000 0.15303 0.15090 2.88133 D40 -1.07143 -0.02480 0.00000 -0.10102 -0.10060 -1.17203 D41 -3.09447 -0.01079 0.00000 -0.05552 -0.05539 3.13333 D42 -0.23969 0.02434 0.00000 0.14802 0.14631 -0.09338 Item Value Threshold Converged? Maximum Force 0.058738 0.000450 NO RMS Force 0.014396 0.000300 NO Maximum Displacement 0.314621 0.001800 NO RMS Displacement 0.080804 0.001200 NO Predicted change in Energy=-4.687198D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094600 5.324443 -1.800143 2 6 0 0.950483 4.709681 -0.553441 3 6 0 -0.168811 4.120358 -0.094802 4 6 0 1.411227 1.702327 -1.220213 5 6 0 2.247831 2.724270 -1.477490 6 6 0 2.344475 3.411655 -2.690393 7 1 0 2.011414 5.600561 -2.278634 8 1 0 1.849818 4.574112 0.015468 9 1 0 2.782662 3.146535 -0.648943 10 1 0 1.826831 3.014606 -3.550544 11 1 0 2.827445 4.351748 -2.859834 12 1 0 0.211875 5.486113 -2.400245 13 1 0 -0.214891 3.735590 0.905814 14 1 0 -1.102478 4.195546 -0.622900 15 1 0 0.826996 1.242751 -1.997220 16 1 0 1.453426 1.182412 -0.282498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397486 0.000000 3 C 2.440126 1.345537 0.000000 4 C 3.681888 3.114650 3.099991 0.000000 5 C 2.862682 2.545356 3.114650 1.345535 0.000000 6 C 2.452242 2.862630 3.681842 2.440120 1.397488 7 H 1.070394 2.212586 3.422500 4.083712 2.995125 8 H 2.104708 1.072773 2.071935 3.156963 2.410239 9 H 2.986318 2.410275 3.156991 2.071936 1.072773 10 H 2.989216 3.553011 4.140945 2.706519 2.135202 11 H 2.252073 2.995088 4.083686 3.422493 2.212580 12 H 1.079567 2.135199 2.706525 4.141009 3.553079 13 H 3.400210 2.106270 1.073034 3.361310 3.573220 14 H 2.736323 2.117500 1.075303 3.590492 3.757599 15 H 4.095200 3.757573 3.590467 1.075303 2.117496 16 H 4.425881 3.573232 3.361311 1.073034 2.106279 6 7 8 9 10 6 C 0.000000 7 H 2.252062 0.000000 8 H 2.986249 2.518456 0.000000 9 H 2.104713 3.045153 1.830196 0.000000 10 H 1.079566 2.887730 3.892175 3.057827 0.000000 11 H 1.070394 1.601010 3.045089 2.518448 1.807278 12 H 2.989238 1.807272 3.057822 3.892253 3.168535 13 H 4.425832 4.309903 2.399761 3.427765 4.954550 14 H 4.095180 3.796295 3.044155 4.024353 4.306573 15 H 2.736307 4.524660 4.024307 3.044154 2.559679 16 H 3.400214 4.880159 3.427760 2.399777 3.765168 11 12 13 14 15 11 H 0.000000 12 H 2.887770 0.000000 13 H 4.880119 3.765168 0.000000 14 H 4.524662 2.559696 1.826565 0.000000 15 H 3.796282 4.306614 3.965776 3.785582 0.000000 16 H 4.309904 4.954608 3.273237 3.965791 1.826561 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 -1.226167 1.227728 -0.149477 2 6 0 -1.272667 -0.043497 0.429135 3 6 0 -1.549958 -1.189834 -0.218547 4 6 0 1.550033 -1.189757 -0.218554 5 6 0 1.272689 -0.043441 0.429137 6 6 0 1.226075 1.227776 -0.149490 7 1 0 -0.800562 2.112732 0.276401 8 1 0 -0.915069 -0.119045 1.437727 9 1 0 0.915126 -0.119008 1.437740 10 1 0 1.584200 1.347182 -1.160900 11 1 0 0.800449 2.112755 0.276420 12 1 0 -1.584335 1.347116 -1.160875 13 1 0 -1.636556 -2.115111 0.317890 14 1 0 -1.892770 -1.192767 -1.237736 15 1 0 1.892812 -1.192661 -1.237755 16 1 0 1.636681 -2.115043 0.317859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5451885 2.9782294 2.0374571 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9547203942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006493 0.000000 0.000013 Ang= 0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724021. 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. SCF Done: E(RHF) = -231.526031371 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 -0.001931241 -0.038148004 -0.033602408 2 6 -0.002146468 0.014877204 0.010680574 3 6 0.000482753 0.009806453 0.003006034 4 6 0.009138073 -0.003444675 -0.003162337 5 6 0.014748226 -0.010980216 -0.001355953 6 6 -0.043690033 0.025767081 -0.003852524 7 1 -0.007709366 0.028191506 0.024564765 8 1 -0.005420178 0.010195803 0.005966888 9 1 0.007711128 -0.009899644 -0.003386459 10 1 0.002012681 0.000933697 0.002058763 11 1 0.027800945 -0.026155856 -0.000731309 12 1 0.002471306 0.000231304 0.001732370 13 1 0.001080078 -0.004838548 -0.002842728 14 1 0.001731930 -0.002807484 -0.001355368 15 1 -0.001901741 0.002753467 0.001233017 16 1 -0.004378094 0.003517913 0.001046676 ------------------------------------------------------------------- Cartesian Forces: Max 0.043690033 RMS 0.014015293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021861853 RMS 0.008253360 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 --- -0.05067 0.00551 0.01751 0.01883 0.01978 Eigenvalues --- 0.02375 0.03107 0.03223 0.04656 0.04846 Eigenvalues --- 0.05147 0.05450 0.05661 0.06562 0.07577 Eigenvalues --- 0.08171 0.08442 0.08892 0.09250 0.09596 Eigenvalues --- 0.10804 0.12194 0.13690 0.15773 0.15865 Eigenvalues --- 0.17546 0.19759 0.26107 0.34410 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34453 Eigenvalues --- 0.34597 0.35220 0.39079 0.40769 0.41019 Eigenvalues --- 0.45270 0.469681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 R2 D20 1 0.65082 -0.26246 0.26243 -0.26194 -0.22663 D36 D4 D42 D35 D17 1 0.22662 -0.17749 0.17747 0.14072 -0.14071 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04373 0.06027 0.01333 -0.05067 2 R2 -0.45259 -0.26194 0.00000 0.00551 3 R3 -0.00006 -0.00964 0.00000 0.01751 4 R4 0.00044 -0.00317 0.00000 0.01883 5 R5 -0.04978 -0.01518 -0.04008 0.01978 6 R6 -0.00293 0.01367 -0.03217 0.02375 7 R7 0.55089 0.65082 0.00000 0.03107 8 R8 -0.00656 -0.00226 0.00000 0.03223 9 R9 -0.00529 -0.00203 0.01286 0.04656 10 R10 -0.04978 -0.01518 0.00000 0.04846 11 R11 -0.00529 -0.00202 -0.00306 0.05147 12 R12 -0.00656 -0.00226 -0.01214 0.05450 13 R13 0.04374 0.06027 0.00000 0.05661 14 R14 -0.00293 0.01366 0.00000 0.06562 15 R15 0.00044 -0.00317 -0.00275 0.07577 16 R16 -0.00006 -0.00964 0.00412 0.08171 17 A1 0.04197 0.04368 0.00000 0.08442 18 A2 -0.00141 0.00092 -0.00050 0.08892 19 A3 -0.01537 -0.00242 -0.00002 0.09250 20 A4 -0.19668 0.06730 0.00000 0.09596 21 A5 0.09718 0.04759 0.00000 0.10804 22 A6 0.01110 0.01497 0.00000 0.12194 23 A7 0.01884 0.00187 -0.00045 0.13690 24 A8 -0.02397 0.00497 0.00001 0.15773 25 A9 0.00273 0.00484 0.00513 0.15865 26 A10 -0.16067 -0.13754 0.00000 0.17546 27 A11 -0.00392 -0.00305 0.02846 0.19759 28 A12 0.02903 0.03236 0.02099 0.26107 29 A13 -0.10963 -0.08987 -0.00447 0.34410 30 A14 0.10713 0.05771 0.00000 0.34437 31 A15 0.01124 0.00855 0.00000 0.34437 32 A16 -0.16067 -0.13754 0.00002 0.34440 33 A17 0.10713 0.05771 0.00000 0.34441 34 A18 -0.10963 -0.08987 0.00000 0.34441 35 A19 0.02902 0.03235 -0.00099 0.34453 36 A20 -0.00392 -0.00305 0.00000 0.34597 37 A21 0.01123 0.00855 0.00272 0.35220 38 A22 0.01884 0.00187 0.00000 0.39079 39 A23 0.00273 0.00484 0.01625 0.40769 40 A24 -0.02397 0.00497 0.00002 0.41019 41 A25 0.04197 0.04368 -0.00700 0.45270 42 A26 0.09718 0.04760 -0.03478 0.46968 43 A27 -0.19671 0.06728 0.000001000.00000 44 A28 -0.01537 -0.00243 0.000001000.00000 45 A29 -0.00140 0.00092 0.000001000.00000 46 A30 0.01110 0.01497 0.000001000.00000 47 D1 -0.17083 -0.13865 0.000001000.00000 48 D2 -0.18832 -0.05368 0.000001000.00000 49 D3 0.04989 -0.26246 0.000001000.00000 50 D4 0.03240 -0.17749 0.000001000.00000 51 D5 -0.03587 -0.05716 0.000001000.00000 52 D6 -0.05336 0.02782 0.000001000.00000 53 D7 -0.00001 0.00000 0.000001000.00000 54 D8 0.02584 0.02819 0.000001000.00000 55 D9 -0.03845 0.04378 0.000001000.00000 56 D10 0.03844 -0.04380 0.000001000.00000 57 D11 0.06428 -0.01561 0.000001000.00000 58 D12 -0.00001 -0.00002 0.000001000.00000 59 D13 -0.02585 -0.02820 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.06429 0.01559 0.000001000.00000 62 D16 0.07198 0.04766 0.000001000.00000 63 D17 -0.15350 -0.14071 0.000001000.00000 64 D18 0.04107 0.06160 0.000001000.00000 65 D19 0.09192 -0.03825 0.000001000.00000 66 D20 -0.13356 -0.22663 0.000001000.00000 67 D21 0.06101 -0.02432 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01773 0.00551 0.000001000.00000 70 D24 0.02234 0.01866 0.000001000.00000 71 D25 -0.02234 -0.01865 0.000001000.00000 72 D26 -0.00461 -0.01315 0.000001000.00000 73 D27 0.00001 0.00000 0.000001000.00000 74 D28 -0.01773 -0.00551 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00462 0.01315 0.000001000.00000 77 D31 -0.07197 -0.04767 0.000001000.00000 78 D32 -0.09193 0.03824 0.000001000.00000 79 D33 -0.04106 -0.06160 0.000001000.00000 80 D34 -0.06102 0.02431 0.000001000.00000 81 D35 0.15352 0.14072 0.000001000.00000 82 D36 0.13356 0.22662 0.000001000.00000 83 D37 0.17083 0.13866 0.000001000.00000 84 D38 0.03586 0.05715 0.000001000.00000 85 D39 -0.04992 0.26243 0.000001000.00000 86 D40 0.18834 0.05369 0.000001000.00000 87 D41 0.05337 -0.02781 0.000001000.00000 88 D42 -0.03241 0.17747 0.000001000.00000 RFO step: Lambda0=3.295188905D-03 Lambda=-4.89596352D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.06343029 RMS(Int)= 0.00301794 Iteration 2 RMS(Cart)= 0.00294245 RMS(Int)= 0.00138883 Iteration 3 RMS(Cart)= 0.00000897 RMS(Int)= 0.00138881 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00138881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64087 0.00207 0.00000 -0.01196 -0.01201 2.62886 R2 4.63407 0.01718 0.00000 -0.02334 -0.02411 4.60996 R3 2.02275 -0.01031 0.00000 -0.00627 -0.00627 2.01648 R4 2.04009 -0.00295 0.00000 -0.00635 -0.00635 2.03374 R5 2.54270 -0.00518 0.00000 0.00496 0.00485 2.54754 R6 2.02725 -0.00267 0.00000 0.00106 0.00106 2.02830 R7 5.85813 0.00527 0.00000 -0.19876 -0.19799 5.66014 R8 2.02774 -0.00096 0.00000 -0.00039 -0.00039 2.02735 R9 2.03203 -0.00103 0.00000 -0.00064 -0.00064 2.03139 R10 2.54269 -0.00518 0.00000 0.00496 0.00485 2.54755 R11 2.03203 -0.00103 0.00000 -0.00064 -0.00064 2.03139 R12 2.02774 -0.00096 0.00000 -0.00039 -0.00039 2.02735 R13 2.64087 0.00207 0.00000 -0.01196 -0.01201 2.62886 R14 2.02725 -0.00267 0.00000 0.00106 0.00106 2.02830 R15 2.04008 -0.00295 0.00000 -0.00635 -0.00635 2.03374 R16 2.02275 -0.01031 0.00000 -0.00627 -0.00627 2.01649 A1 1.60410 0.00596 0.00000 0.02562 0.02664 1.63074 A2 2.21505 0.00039 0.00000 -0.03097 -0.03658 2.17847 A3 2.06855 0.00226 0.00000 0.02531 0.02507 2.09362 A4 1.16186 0.02186 0.00000 0.09061 0.09428 1.25614 A5 1.90897 -0.01090 0.00000 -0.05921 -0.05966 1.84931 A6 1.99679 -0.00101 0.00000 0.01245 0.01418 2.01098 A7 2.19265 0.00209 0.00000 -0.00413 -0.00433 2.18832 A8 2.02889 0.00003 0.00000 0.00186 0.00184 2.03072 A9 2.05021 -0.00209 0.00000 -0.00178 -0.00195 2.04825 A10 1.36321 0.00832 0.00000 0.06268 0.06280 1.42601 A11 2.10671 0.00084 0.00000 0.00679 0.00503 2.11174 A12 2.12264 -0.00149 0.00000 -0.01209 -0.01083 2.11182 A13 1.65161 0.00235 0.00000 0.02767 0.02736 1.67897 A14 1.89526 -0.01305 0.00000 -0.07224 -0.07220 1.82306 A15 2.03282 0.00115 0.00000 0.00131 0.00154 2.03436 A16 1.36321 0.00832 0.00000 0.06268 0.06281 1.42601 A17 1.89523 -0.01305 0.00000 -0.07223 -0.07219 1.82304 A18 1.65161 0.00235 0.00000 0.02767 0.02736 1.67897 A19 2.12264 -0.00149 0.00000 -0.01209 -0.01082 2.11181 A20 2.10673 0.00084 0.00000 0.00679 0.00503 2.11176 A21 2.03281 0.00115 0.00000 0.00131 0.00154 2.03435 A22 2.19264 0.00209 0.00000 -0.00413 -0.00433 2.18831 A23 2.05021 -0.00209 0.00000 -0.00179 -0.00196 2.04825 A24 2.02889 0.00003 0.00000 0.00186 0.00184 2.03073 A25 1.60414 0.00596 0.00000 0.02561 0.02664 1.63077 A26 1.90894 -0.01090 0.00000 -0.05921 -0.05966 1.84928 A27 1.16187 0.02186 0.00000 0.09062 0.09429 1.25616 A28 2.06855 0.00226 0.00000 0.02531 0.02507 2.09363 A29 2.21503 0.00038 0.00000 -0.03097 -0.03658 2.17845 A30 1.99681 -0.00101 0.00000 0.01244 0.01418 2.01098 D1 -1.80270 0.01436 0.00000 0.09680 0.09683 -1.70586 D2 1.17203 0.01431 0.00000 0.06737 0.06722 1.23925 D3 -2.88129 -0.01896 0.00000 -0.05394 -0.05279 -2.93408 D4 0.09344 -0.01901 0.00000 -0.08337 -0.08241 0.01103 D5 0.17513 0.00584 0.00000 0.04991 0.05001 0.22515 D6 -3.13332 0.00579 0.00000 0.02048 0.02039 -3.11293 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 2.11544 0.00229 0.00000 0.02371 0.02276 2.13820 D9 -2.26591 0.00972 0.00000 0.07772 0.07398 -2.19193 D10 2.26593 -0.00971 0.00000 -0.07772 -0.07398 2.19195 D11 -1.90180 -0.00742 0.00000 -0.05402 -0.05123 -1.95303 D12 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D13 -2.11545 -0.00229 0.00000 -0.02370 -0.02275 -2.13820 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D15 1.90183 0.00742 0.00000 0.05402 0.05122 1.95306 D16 1.68010 -0.01312 0.00000 -0.08023 -0.08002 1.60009 D17 -3.06143 -0.00554 0.00000 -0.01136 -0.01117 -3.07260 D18 -0.14639 -0.00270 0.00000 -0.03242 -0.03248 -0.17887 D19 -1.29279 -0.01326 0.00000 -0.05079 -0.05045 -1.34325 D20 0.24886 -0.00567 0.00000 0.01809 0.01839 0.26725 D21 -3.11929 -0.00283 0.00000 -0.00298 -0.00292 -3.12221 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 -2.08794 -0.00132 0.00000 -0.00766 -0.00631 -2.09425 D24 2.10192 0.00015 0.00000 -0.00037 0.00131 2.10324 D25 -2.10189 -0.00015 0.00000 0.00036 -0.00132 -2.10321 D26 2.09334 -0.00147 0.00000 -0.00729 -0.00763 2.08572 D27 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D28 2.08796 0.00132 0.00000 0.00765 0.00631 2.09427 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.09330 0.00146 0.00000 0.00728 0.00762 -2.08569 D31 -1.68006 0.01312 0.00000 0.08022 0.08001 -1.60005 D32 1.29282 0.01325 0.00000 0.05078 0.05045 1.34327 D33 0.14640 0.00270 0.00000 0.03242 0.03248 0.17888 D34 3.11928 0.00283 0.00000 0.00298 0.00292 3.12220 D35 3.06148 0.00554 0.00000 0.01135 0.01116 3.07264 D36 -0.24883 0.00567 0.00000 -0.01809 -0.01840 -0.26722 D37 1.80268 -0.01436 0.00000 -0.09680 -0.09684 1.70584 D38 -0.17515 -0.00584 0.00000 -0.04991 -0.05001 -0.22516 D39 2.88133 0.01896 0.00000 0.05394 0.05279 2.93412 D40 -1.17203 -0.01431 0.00000 -0.06738 -0.06723 -1.23925 D41 3.13333 -0.00579 0.00000 -0.02049 -0.02040 3.11293 D42 -0.09338 0.01901 0.00000 0.08337 0.08241 -0.01098 Item Value Threshold Converged? Maximum Force 0.021862 0.000450 NO RMS Force 0.008253 0.000300 NO Maximum Displacement 0.215584 0.001800 NO RMS Displacement 0.063879 0.001200 NO Predicted change in Energy=-2.176538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082225 5.311903 -1.808150 2 6 0 0.940756 4.739810 -0.548012 3 6 0 -0.147105 4.074648 -0.110406 4 6 0 1.379530 1.738340 -1.197785 5 6 0 2.269121 2.706932 -1.494161 6 6 0 2.325605 3.409072 -2.693772 7 1 0 2.000126 5.676370 -2.212224 8 1 0 1.829985 4.678505 0.049947 9 1 0 2.868895 3.088605 -0.690022 10 1 0 1.767872 3.062123 -3.546288 11 1 0 2.906887 4.288719 -2.858050 12 1 0 0.222898 5.426506 -2.445840 13 1 0 -0.205941 3.715057 0.898648 14 1 0 -1.063416 4.081464 -0.672437 15 1 0 0.736718 1.326607 -1.954633 16 1 0 1.438746 1.198046 -0.272835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391134 0.000000 3 C 2.434007 1.348102 0.000000 4 C 3.637484 3.102184 2.995220 0.000000 5 C 2.879790 2.606213 3.102188 1.348103 0.000000 6 C 2.439484 2.879749 3.637453 2.434005 1.391135 7 H 1.067077 2.183807 3.404960 4.113673 3.066845 8 H 2.100682 1.073332 2.073461 3.225572 2.542481 9 H 3.063569 2.542512 3.225599 2.073463 1.073332 10 H 2.924508 3.533895 4.061728 2.723725 2.142111 11 H 2.340638 3.066827 4.113665 3.404957 2.183801 12 H 1.076209 2.142107 2.723725 4.061774 3.533951 13 H 3.396476 2.111364 1.072827 3.288792 3.587169 14 H 2.721691 2.113198 1.074965 3.425522 3.697347 15 H 4.002926 3.697319 3.425499 1.074965 2.113195 16 H 4.405465 3.587172 3.288791 1.072827 2.111373 6 7 8 9 10 6 C 0.000000 7 H 2.340612 0.000000 8 H 3.063509 2.478326 0.000000 9 H 2.100685 3.125442 2.038300 0.000000 10 H 1.076208 2.944140 3.943280 3.061243 0.000000 11 H 1.067078 1.779011 3.125395 2.478318 1.809852 12 H 2.924532 1.809847 3.061239 3.943346 3.031211 13 H 4.405431 4.288474 2.406973 3.517233 4.907109 14 H 4.002920 3.781529 3.041392 4.055755 4.161042 15 H 2.721681 4.536849 4.055711 3.041391 2.570731 16 H 3.396482 4.912409 3.517222 2.406987 3.781349 11 12 13 14 15 11 H 0.000000 12 H 2.944193 0.000000 13 H 4.912388 3.781344 0.000000 14 H 4.536867 2.570740 1.826971 0.000000 15 H 3.781521 4.161066 3.838556 3.531819 0.000000 16 H 4.288477 4.907149 3.226873 3.838566 1.826969 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 -1.219775 1.220665 -0.167230 2 6 0 -1.303097 -0.030639 0.434890 3 6 0 -1.497585 -1.197012 -0.212512 4 6 0 1.497634 -1.196962 -0.212522 5 6 0 1.303116 -0.030599 0.434888 6 6 0 1.219709 1.220699 -0.167238 7 1 0 -0.889537 2.110585 0.320253 8 1 0 -1.019124 -0.081754 1.468712 9 1 0 1.019176 -0.081726 1.468719 10 1 0 1.515554 1.343457 -1.194676 11 1 0 0.889474 2.110605 0.320274 12 1 0 -1.515657 1.343409 -1.194660 13 1 0 -1.613396 -2.116349 0.328194 14 1 0 -1.765901 -1.214450 -1.253307 15 1 0 1.765918 -1.214382 -1.253325 16 1 0 1.613477 -2.116308 0.328164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161361 3.0218576 2.0632452 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1429016935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003664 0.000000 0.000004 Ang= 0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723981. 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. SCF Done: E(RHF) = -231.547500753 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 0.007810487 -0.037726302 -0.031188824 2 6 -0.004580799 0.007455218 0.010959480 3 6 0.000292871 0.009568331 0.001732133 4 6 0.008387871 -0.002820997 -0.004036130 5 6 0.007779947 -0.011465911 0.002153018 6 6 -0.037782234 0.032053837 0.001290300 7 1 -0.005230165 0.022753091 0.016601130 8 1 -0.002846162 0.007251519 0.004584355 9 1 0.006095047 -0.006431675 -0.001784581 10 1 0.000943302 -0.000301382 0.001239015 11 1 0.021720010 -0.018494637 -0.002597650 12 1 0.000672154 0.000113177 0.001432184 13 1 0.001703993 -0.004811653 -0.002589031 14 1 0.001240206 -0.003168877 -0.000862738 15 1 -0.002243103 0.002161735 0.001618419 16 1 -0.003963424 0.003864527 0.001448921 ------------------------------------------------------------------- Cartesian Forces: Max 0.037782234 RMS 0.012413010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017483570 RMS 0.006131664 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 --- -0.04320 0.00557 0.01344 0.01772 0.01911 Eigenvalues --- 0.02318 0.03288 0.03517 0.04750 0.05162 Eigenvalues --- 0.05256 0.05613 0.05854 0.06975 0.07843 Eigenvalues --- 0.08249 0.08322 0.08723 0.08789 0.09072 Eigenvalues --- 0.10588 0.12199 0.13816 0.15690 0.15799 Eigenvalues --- 0.17655 0.19654 0.25891 0.34413 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34454 Eigenvalues --- 0.34597 0.35236 0.39056 0.40891 0.40963 Eigenvalues --- 0.45442 0.468491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D4 1 0.56045 -0.31477 -0.29910 0.29907 -0.23537 D42 D20 D36 D17 D35 1 0.23535 -0.22391 0.22390 -0.15915 0.15915 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04347 0.05277 0.02467 -0.04320 2 R2 -0.47323 -0.31477 0.00000 0.00557 3 R3 -0.00174 -0.01374 -0.04047 0.01344 4 R4 -0.00083 -0.00568 0.00000 0.01772 5 R5 -0.05688 -0.01148 0.00000 0.01911 6 R6 -0.00374 0.01366 -0.00745 0.02318 7 R7 0.57881 0.56045 0.00000 0.03288 8 R8 -0.00768 -0.00170 0.00000 0.03517 9 R9 -0.00630 -0.00186 0.00814 0.04750 10 R10 -0.05687 -0.01147 0.00000 0.05162 11 R11 -0.00630 -0.00186 0.00308 0.05256 12 R12 -0.00768 -0.00170 0.00000 0.05613 13 R13 0.04347 0.05277 -0.00747 0.05854 14 R14 -0.00374 0.01366 0.00000 0.06975 15 R15 -0.00083 -0.00568 -0.00154 0.07843 16 R16 -0.00174 -0.01374 0.00000 0.08249 17 A1 0.05514 0.06045 0.00518 0.08322 18 A2 0.00361 -0.03534 0.00103 0.08723 19 A3 -0.00760 0.00985 0.00029 0.08789 20 A4 -0.19177 0.12751 0.00000 0.09072 21 A5 0.08171 0.02170 0.00000 0.10588 22 A6 0.00492 0.02168 0.00000 0.12199 23 A7 0.01163 -0.00189 -0.00086 0.13816 24 A8 -0.02186 0.00836 0.00000 0.15690 25 A9 0.00617 0.00386 0.00361 0.15799 26 A10 -0.15348 -0.11008 0.00000 0.17655 27 A11 0.00554 0.00512 0.01654 0.19654 28 A12 0.02479 0.02674 0.01246 0.25891 29 A13 -0.10668 -0.08230 -0.00218 0.34413 30 A14 0.08821 0.02634 0.00000 0.34437 31 A15 0.01170 0.00869 0.00000 0.34437 32 A16 -0.15348 -0.11008 0.00008 0.34440 33 A17 0.08821 0.02634 0.00000 0.34441 34 A18 -0.10668 -0.08230 0.00000 0.34441 35 A19 0.02479 0.02673 -0.00094 0.34454 36 A20 0.00555 0.00512 0.00000 0.34597 37 A21 0.01169 0.00869 0.00007 0.35236 38 A22 0.01163 -0.00189 0.00000 0.39056 39 A23 0.00616 0.00386 0.00655 0.40891 40 A24 -0.02186 0.00836 0.00003 0.40963 41 A25 0.05515 0.06044 0.00241 0.45442 42 A26 0.08171 0.02171 -0.01865 0.46849 43 A27 -0.19180 0.12749 0.000001000.00000 44 A28 -0.00760 0.00985 0.000001000.00000 45 A29 0.00361 -0.03534 0.000001000.00000 46 A30 0.00492 0.02168 0.000001000.00000 47 D1 -0.14968 -0.09217 0.000001000.00000 48 D2 -0.17417 -0.02844 0.000001000.00000 49 D3 0.04770 -0.29910 0.000001000.00000 50 D4 0.02321 -0.23537 0.000001000.00000 51 D5 -0.01954 -0.02504 0.000001000.00000 52 D6 -0.04403 0.03869 0.000001000.00000 53 D7 -0.00001 0.00000 0.000001000.00000 54 D8 0.03338 0.03885 0.000001000.00000 55 D9 -0.01466 0.07945 0.000001000.00000 56 D10 0.01464 -0.07947 0.000001000.00000 57 D11 0.04803 -0.04062 0.000001000.00000 58 D12 -0.00001 -0.00002 0.000001000.00000 59 D13 -0.03339 -0.03885 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.04804 0.04060 0.000001000.00000 62 D16 0.04339 0.00354 0.000001000.00000 63 D17 -0.17380 -0.15915 0.000001000.00000 64 D18 0.03053 0.03761 0.000001000.00000 65 D19 0.07092 -0.06121 0.000001000.00000 66 D20 -0.14627 -0.22391 0.000001000.00000 67 D21 0.05806 -0.02715 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00888 -0.00360 0.000001000.00000 70 D24 0.01068 0.00942 0.000001000.00000 71 D25 -0.01067 -0.00942 0.000001000.00000 72 D26 -0.00179 -0.01302 0.000001000.00000 73 D27 0.00001 0.00000 0.000001000.00000 74 D28 -0.00888 0.00360 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00180 0.01302 0.000001000.00000 77 D31 -0.04338 -0.00355 0.000001000.00000 78 D32 -0.07093 0.06120 0.000001000.00000 79 D33 -0.03052 -0.03761 0.000001000.00000 80 D34 -0.05808 0.02714 0.000001000.00000 81 D35 0.17382 0.15915 0.000001000.00000 82 D36 0.14627 0.22390 0.000001000.00000 83 D37 0.14967 0.09218 0.000001000.00000 84 D38 0.01953 0.02503 0.000001000.00000 85 D39 -0.04773 0.29907 0.000001000.00000 86 D40 0.17418 0.02845 0.000001000.00000 87 D41 0.04404 -0.03869 0.000001000.00000 88 D42 -0.02322 0.23535 0.000001000.00000 RFO step: Lambda0=1.119223908D-02 Lambda=-3.74129668D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.05096654 RMS(Int)= 0.00512813 Iteration 2 RMS(Cart)= 0.00700612 RMS(Int)= 0.00056988 Iteration 3 RMS(Cart)= 0.00001071 RMS(Int)= 0.00056985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62886 0.00620 0.00000 -0.00520 -0.00521 2.62365 R2 4.60996 0.00106 0.00000 -0.01052 -0.01064 4.59932 R3 2.01648 -0.00301 0.00000 0.00487 0.00487 2.02135 R4 2.03374 -0.00137 0.00000 -0.00156 -0.00156 2.03218 R5 2.54754 -0.00407 0.00000 0.00149 0.00148 2.54902 R6 2.02830 -0.00022 0.00000 0.00049 0.00049 2.02879 R7 5.66014 0.00078 0.00000 -0.24790 -0.24778 5.41236 R8 2.02735 -0.00092 0.00000 -0.00092 -0.00092 2.02643 R9 2.03139 -0.00063 0.00000 -0.00009 -0.00009 2.03130 R10 2.54755 -0.00407 0.00000 0.00149 0.00148 2.54902 R11 2.03139 -0.00063 0.00000 -0.00009 -0.00009 2.03130 R12 2.02735 -0.00092 0.00000 -0.00092 -0.00092 2.02643 R13 2.62886 0.00620 0.00000 -0.00520 -0.00521 2.62366 R14 2.02830 -0.00022 0.00000 0.00049 0.00049 2.02879 R15 2.03374 -0.00137 0.00000 -0.00156 -0.00156 2.03218 R16 2.01649 -0.00301 0.00000 0.00487 0.00487 2.02136 A1 1.63074 0.00517 0.00000 0.01375 0.01413 1.64487 A2 2.17847 -0.00157 0.00000 -0.00923 -0.01041 2.16805 A3 2.09362 0.00115 0.00000 0.00561 0.00552 2.09915 A4 1.25614 0.01748 0.00000 0.05197 0.05245 1.30859 A5 1.84931 -0.00804 0.00000 -0.04697 -0.04717 1.80214 A6 2.01098 0.00015 0.00000 0.00320 0.00411 2.01509 A7 2.18832 0.00085 0.00000 -0.00303 -0.00315 2.18517 A8 2.03072 -0.00036 0.00000 -0.00257 -0.00263 2.02810 A9 2.04825 -0.00046 0.00000 0.00147 0.00137 2.04962 A10 1.42601 0.00535 0.00000 0.06136 0.06140 1.48741 A11 2.11174 0.00028 0.00000 0.00112 -0.00081 2.11093 A12 2.11182 -0.00025 0.00000 -0.00736 -0.00632 2.10549 A13 1.67897 0.00141 0.00000 0.03095 0.03089 1.70986 A14 1.82306 -0.01009 0.00000 -0.06266 -0.06262 1.76044 A15 2.03436 0.00074 0.00000 -0.00110 -0.00080 2.03356 A16 1.42601 0.00535 0.00000 0.06136 0.06140 1.48741 A17 1.82304 -0.01009 0.00000 -0.06266 -0.06262 1.76042 A18 1.67897 0.00141 0.00000 0.03095 0.03089 1.70986 A19 2.11181 -0.00025 0.00000 -0.00735 -0.00632 2.10549 A20 2.11176 0.00028 0.00000 0.00111 -0.00081 2.11095 A21 2.03435 0.00074 0.00000 -0.00110 -0.00080 2.03356 A22 2.18831 0.00085 0.00000 -0.00303 -0.00315 2.18516 A23 2.04825 -0.00046 0.00000 0.00147 0.00136 2.04962 A24 2.03073 -0.00036 0.00000 -0.00257 -0.00263 2.02810 A25 1.63077 0.00517 0.00000 0.01375 0.01413 1.64490 A26 1.84928 -0.00804 0.00000 -0.04698 -0.04717 1.80211 A27 1.25616 0.01748 0.00000 0.05198 0.05246 1.30862 A28 2.09363 0.00115 0.00000 0.00561 0.00552 2.09915 A29 2.17845 -0.00157 0.00000 -0.00923 -0.01041 2.16804 A30 2.01098 0.00015 0.00000 0.00320 0.00411 2.01509 D1 -1.70586 0.01020 0.00000 0.08514 0.08519 -1.62068 D2 1.23925 0.01026 0.00000 0.06002 0.06011 1.29935 D3 -2.93408 -0.01534 0.00000 0.00956 0.00964 -2.92444 D4 0.01103 -0.01528 0.00000 -0.01556 -0.01544 -0.00441 D5 0.22515 0.00427 0.00000 0.03970 0.03968 0.26482 D6 -3.11293 0.00433 0.00000 0.01457 0.01460 -3.09833 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.13820 0.00114 0.00000 -0.00071 -0.00074 2.13746 D9 -2.19193 0.00630 0.00000 0.02300 0.02199 -2.16995 D10 2.19195 -0.00630 0.00000 -0.02299 -0.02198 2.16997 D11 -1.95303 -0.00516 0.00000 -0.02371 -0.02273 -1.97576 D12 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D13 -2.13820 -0.00114 0.00000 0.00072 0.00075 -2.13745 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 1.95306 0.00516 0.00000 0.02371 0.02273 1.97579 D16 1.60009 -0.01008 0.00000 -0.06139 -0.06122 1.53886 D17 -3.07260 -0.00528 0.00000 0.01131 0.01138 -3.06122 D18 -0.17887 -0.00144 0.00000 -0.02423 -0.02425 -0.20312 D19 -1.34325 -0.01015 0.00000 -0.03562 -0.03546 -1.37870 D20 0.26725 -0.00535 0.00000 0.03708 0.03715 0.30440 D21 -3.12221 -0.00151 0.00000 0.00154 0.00152 -3.12069 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 -2.09425 -0.00108 0.00000 -0.00673 -0.00551 -2.09976 D24 2.10324 0.00035 0.00000 0.00033 0.00204 2.10528 D25 -2.10321 -0.00035 0.00000 -0.00034 -0.00204 -2.10525 D26 2.08572 -0.00143 0.00000 -0.00706 -0.00755 2.07816 D27 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D28 2.09427 0.00108 0.00000 0.00673 0.00551 2.09978 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.08569 0.00143 0.00000 0.00706 0.00755 -2.07814 D31 -1.60005 0.01008 0.00000 0.06138 0.06122 -1.53883 D32 1.34327 0.01015 0.00000 0.03562 0.03545 1.37872 D33 0.17888 0.00144 0.00000 0.02422 0.02425 0.20313 D34 3.12220 0.00151 0.00000 -0.00154 -0.00151 3.12069 D35 3.07264 0.00528 0.00000 -0.01132 -0.01139 3.06125 D36 -0.26722 0.00535 0.00000 -0.03708 -0.03715 -0.30438 D37 1.70584 -0.01020 0.00000 -0.08514 -0.08519 1.62065 D38 -0.22516 -0.00427 0.00000 -0.03969 -0.03968 -0.26484 D39 2.93412 0.01534 0.00000 -0.00956 -0.00964 2.92448 D40 -1.23925 -0.01026 0.00000 -0.06003 -0.06011 -1.29937 D41 3.11293 -0.00433 0.00000 -0.01458 -0.01460 3.09833 D42 -0.01098 0.01528 0.00000 0.01556 0.01543 0.00446 Item Value Threshold Converged? Maximum Force 0.017484 0.000450 NO RMS Force 0.006132 0.000300 NO Maximum Displacement 0.212700 0.001800 NO RMS Displacement 0.054214 0.001200 NO Predicted change in Energy=-9.911690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080800 5.307739 -1.808960 2 6 0 0.935660 4.755603 -0.543389 3 6 0 -0.117538 4.020011 -0.132084 4 6 0 1.342266 1.785979 -1.171865 5 6 0 2.280938 2.696839 -1.501587 6 6 0 2.321314 3.409301 -2.692537 7 1 0 1.992925 5.722528 -2.183313 8 1 0 1.812096 4.754485 0.076655 9 1 0 2.930594 3.042778 -0.720005 10 1 0 1.727120 3.095769 -3.532230 11 1 0 2.950833 4.256608 -2.865567 12 1 0 0.235271 5.378839 -2.469625 13 1 0 -0.194421 3.687235 0.884411 14 1 0 -1.014103 3.968908 -0.722855 15 1 0 0.652254 1.418781 -1.909767 16 1 0 1.416891 1.221307 -0.263301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388377 0.000000 3 C 2.430262 1.348885 0.000000 4 C 3.588461 3.062511 2.864100 0.000000 5 C 2.889915 2.639399 3.062517 1.348884 0.000000 6 C 2.433855 2.889879 3.588437 2.430258 1.388378 7 H 1.069655 2.177637 3.400023 4.116163 3.114883 8 H 2.096766 1.073591 2.075213 3.254469 2.635255 9 H 3.120514 2.635285 3.254496 2.075213 1.073591 10 H 2.877534 3.509221 3.977182 2.726717 2.142281 11 H 2.391300 3.114873 4.116164 3.400018 2.177632 12 H 1.075385 2.142278 2.726717 3.977218 3.509270 13 H 3.392119 2.111185 1.072340 3.194441 3.577887 14 H 2.713063 2.110135 1.074919 3.243341 3.616888 15 H 3.913797 3.616861 3.243321 1.074919 2.110132 16 H 4.381889 3.577888 3.194438 1.072340 2.111191 6 7 8 9 10 6 C 0.000000 7 H 2.391269 0.000000 8 H 3.120456 2.465210 0.000000 9 H 2.096770 3.193986 2.194457 0.000000 10 H 1.075385 2.964809 3.972733 3.059373 0.000000 11 H 1.069656 1.879356 3.193943 2.465204 1.813687 12 H 2.877558 1.813683 3.059369 3.972797 2.926970 13 H 4.381863 4.282269 2.411970 3.571441 4.852718 14 H 3.913797 3.774962 3.040353 4.051957 4.021102 15 H 2.713054 4.516023 4.051916 3.040352 2.569049 16 H 3.392122 4.927398 3.571429 2.411978 3.780972 11 12 13 14 15 11 H 0.000000 12 H 2.964869 0.000000 13 H 4.927387 3.780968 0.000000 14 H 4.516049 2.569055 1.826068 0.000000 15 H 3.774955 4.021116 3.697320 3.269350 0.000000 16 H 4.282269 4.852749 3.161388 3.697328 1.826066 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 -1.216955 1.217919 -0.175967 2 6 0 -1.319691 -0.023250 0.437658 3 6 0 -1.432031 -1.202604 -0.207319 4 6 0 1.432069 -1.202565 -0.207331 5 6 0 1.319708 -0.023218 0.437654 6 6 0 1.216900 1.217946 -0.175972 7 1 0 -0.939699 2.118303 0.330590 8 1 0 -1.097203 -0.052862 1.487524 9 1 0 1.097254 -0.052841 1.487527 10 1 0 1.463440 1.330267 -1.216671 11 1 0 0.939657 2.118320 0.330612 12 1 0 -1.463530 1.330226 -1.216660 13 1 0 -1.580661 -2.115724 0.334931 14 1 0 -1.634672 -1.232712 -1.262535 15 1 0 1.634679 -1.232658 -1.262554 16 1 0 1.580726 -2.115690 0.334901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4924649 3.1009866 2.1010978 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7864013993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003083 0.000000 0.000002 Ang= 0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724121. 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. SCF Done: E(RHF) = -231.557108804 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 0.011469633 -0.036050694 -0.027296875 2 6 -0.000857899 0.008114593 0.006165264 3 6 -0.002625238 0.006839950 0.001548883 4 6 0.004747793 -0.004447220 -0.003705106 5 6 0.008320268 -0.005932577 -0.000373204 6 6 -0.033251872 0.032395638 0.004560974 7 1 -0.006544710 0.019142518 0.014467353 8 1 -0.002050140 0.005840027 0.004488023 9 1 0.005319483 -0.005438030 -0.000761769 10 1 0.000741146 -0.000502567 0.000833541 11 1 0.017427674 -0.017548058 -0.002610342 12 1 0.000265071 0.000225766 0.001172659 13 1 0.002169094 -0.005422291 -0.002132726 14 1 0.001109305 -0.003181299 -0.000502208 15 1 -0.002182451 0.001856164 0.001842553 16 1 -0.004057157 0.004108080 0.002302979 ------------------------------------------------------------------- Cartesian Forces: Max 0.036050694 RMS 0.011301742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015336874 RMS 0.005250063 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 --- -0.03166 0.00561 0.00665 0.01758 0.01926 Eigenvalues --- 0.02346 0.03383 0.03790 0.04820 0.05330 Eigenvalues --- 0.05418 0.05610 0.06236 0.07234 0.08003 Eigenvalues --- 0.08032 0.08230 0.08368 0.08706 0.08726 Eigenvalues --- 0.10285 0.12485 0.13915 0.15612 0.15742 Eigenvalues --- 0.17796 0.19618 0.25828 0.34413 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34454 Eigenvalues --- 0.34597 0.35282 0.38986 0.40912 0.40973 Eigenvalues --- 0.45426 0.468761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D4 1 0.44859 -0.37689 -0.31482 0.31479 -0.26525 D42 D20 D36 A4 A27 1 0.26522 -0.21667 0.21665 0.17431 0.17430 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04327 0.05307 0.02984 -0.03166 2 R2 -0.49591 -0.37689 0.00000 0.00561 3 R3 -0.00222 -0.00953 -0.03269 0.00665 4 R4 -0.00175 -0.00676 0.00000 0.01758 5 R5 -0.06386 -0.01837 0.00000 0.01926 6 R6 -0.00456 0.01207 -0.00512 0.02346 7 R7 0.59217 0.44859 0.00000 0.03383 8 R8 -0.00889 -0.00239 0.00000 0.03790 9 R9 -0.00726 -0.00156 0.00579 0.04820 10 R10 -0.06386 -0.01837 -0.00227 0.05330 11 R11 -0.00726 -0.00156 0.00000 0.05418 12 R12 -0.00889 -0.00239 0.00000 0.05610 13 R13 0.04327 0.05307 -0.00490 0.06236 14 R14 -0.00456 0.01207 0.00000 0.07234 15 R15 -0.00175 -0.00676 0.00006 0.08003 16 R16 -0.00222 -0.00953 0.00000 0.08032 17 A1 0.06976 0.07839 -0.00248 0.08230 18 A2 0.00650 -0.05067 0.00337 0.08368 19 A3 -0.00381 0.01207 0.00008 0.08706 20 A4 -0.18533 0.17431 0.00000 0.08726 21 A5 0.06573 -0.00197 0.00000 0.10285 22 A6 -0.00056 0.02644 0.00000 0.12485 23 A7 0.00495 -0.00214 -0.00147 0.13915 24 A8 -0.02037 0.00699 0.00000 0.15612 25 A9 0.00933 0.00424 0.00214 0.15742 26 A10 -0.14315 -0.08081 0.00000 0.17796 27 A11 0.01501 0.00909 0.01182 0.19618 28 A12 0.02251 0.02488 0.00729 0.25828 29 A13 -0.10356 -0.06751 -0.00147 0.34413 30 A14 0.06788 -0.00635 0.00000 0.34437 31 A15 0.01246 0.00907 0.00000 0.34437 32 A16 -0.14315 -0.08080 -0.00013 0.34440 33 A17 0.06788 -0.00634 0.00000 0.34441 34 A18 -0.10357 -0.06751 0.00000 0.34441 35 A19 0.02251 0.02488 -0.00064 0.34454 36 A20 0.01501 0.00909 0.00000 0.34597 37 A21 0.01246 0.00908 0.00207 0.35282 38 A22 0.00494 -0.00214 0.00000 0.38986 39 A23 0.00932 0.00424 0.00003 0.40912 40 A24 -0.02037 0.00699 0.00722 0.40973 41 A25 0.06977 0.07838 0.00180 0.45426 42 A26 0.06573 -0.00196 -0.00991 0.46876 43 A27 -0.18537 0.17430 0.000001000.00000 44 A28 -0.00381 0.01206 0.000001000.00000 45 A29 0.00651 -0.05067 0.000001000.00000 46 A30 -0.00057 0.02643 0.000001000.00000 47 D1 -0.12607 -0.04395 0.000001000.00000 48 D2 -0.15803 0.00563 0.000001000.00000 49 D3 0.05192 -0.31482 0.000001000.00000 50 D4 0.01996 -0.26525 0.000001000.00000 51 D5 -0.00446 0.00696 0.000001000.00000 52 D6 -0.03642 0.05653 0.000001000.00000 53 D7 -0.00001 0.00000 0.000001000.00000 54 D8 0.03438 0.03784 0.000001000.00000 55 D9 -0.00494 0.09045 0.000001000.00000 56 D10 0.00493 -0.09047 0.000001000.00000 57 D11 0.03932 -0.05263 0.000001000.00000 58 D12 -0.00001 -0.00002 0.000001000.00000 59 D13 -0.03439 -0.03784 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.03933 0.05261 0.000001000.00000 62 D16 0.01548 -0.03936 0.000001000.00000 63 D17 -0.19057 -0.16624 0.000001000.00000 64 D18 0.02015 0.01498 0.000001000.00000 65 D19 0.05120 -0.08979 0.000001000.00000 66 D20 -0.15485 -0.21667 0.000001000.00000 67 D21 0.05587 -0.03545 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00087 -0.01122 0.000001000.00000 70 D24 0.00044 0.00100 0.000001000.00000 71 D25 -0.00043 -0.00100 0.000001000.00000 72 D26 0.00043 -0.01222 0.000001000.00000 73 D27 0.00001 0.00000 0.000001000.00000 74 D28 -0.00086 0.01122 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00043 0.01222 0.000001000.00000 77 D31 -0.01547 0.03935 0.000001000.00000 78 D32 -0.05121 0.08978 0.000001000.00000 79 D33 -0.02014 -0.01498 0.000001000.00000 80 D34 -0.05588 0.03544 0.000001000.00000 81 D35 0.19058 0.16623 0.000001000.00000 82 D36 0.15484 0.21665 0.000001000.00000 83 D37 0.12606 0.04395 0.000001000.00000 84 D38 0.00444 -0.00696 0.000001000.00000 85 D39 -0.05195 0.31479 0.000001000.00000 86 D40 0.15805 -0.00562 0.000001000.00000 87 D41 0.03643 -0.05653 0.000001000.00000 88 D42 -0.01997 0.26522 0.000001000.00000 RFO step: Lambda0=1.795138446D-02 Lambda=-3.09609969D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.04333854 RMS(Int)= 0.00667165 Iteration 2 RMS(Cart)= 0.00922616 RMS(Int)= 0.00039229 Iteration 3 RMS(Cart)= 0.00001802 RMS(Int)= 0.00039217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62365 0.00428 0.00000 -0.01197 -0.01197 2.61168 R2 4.59932 -0.00350 0.00000 0.03249 0.03253 4.63185 R3 2.02135 -0.00322 0.00000 0.00121 0.00121 2.02256 R4 2.03218 -0.00091 0.00000 -0.00006 -0.00006 2.03212 R5 2.54902 0.00031 0.00000 0.01161 0.01161 2.56063 R6 2.02879 0.00091 0.00000 0.00113 0.00113 2.02992 R7 5.41236 -0.00226 0.00000 -0.26414 -0.26419 5.14817 R8 2.02643 -0.00049 0.00000 0.00011 0.00011 2.02654 R9 2.03130 -0.00050 0.00000 -0.00004 -0.00004 2.03126 R10 2.54902 0.00031 0.00000 0.01161 0.01161 2.56063 R11 2.03130 -0.00050 0.00000 -0.00004 -0.00004 2.03126 R12 2.02643 -0.00049 0.00000 0.00011 0.00011 2.02654 R13 2.62366 0.00428 0.00000 -0.01197 -0.01197 2.61169 R14 2.02879 0.00091 0.00000 0.00113 0.00113 2.02992 R15 2.03218 -0.00091 0.00000 -0.00006 -0.00006 2.03212 R16 2.02136 -0.00322 0.00000 0.00121 0.00121 2.02257 A1 1.64487 0.00431 0.00000 0.00048 0.00079 1.64566 A2 2.16805 -0.00230 0.00000 -0.00121 -0.00132 2.16673 A3 2.09915 0.00106 0.00000 0.00275 0.00246 2.10160 A4 1.30859 0.01534 0.00000 0.02523 0.02513 1.33372 A5 1.80214 -0.00657 0.00000 -0.03876 -0.03889 1.76325 A6 2.01509 0.00060 0.00000 -0.00101 -0.00069 2.01440 A7 2.18517 -0.00038 0.00000 -0.00526 -0.00533 2.17984 A8 2.02810 0.00028 0.00000 -0.00066 -0.00074 2.02736 A9 2.04962 0.00011 0.00000 0.00167 0.00158 2.05120 A10 1.48741 0.00433 0.00000 0.05891 0.05887 1.54627 A11 2.11093 0.00025 0.00000 0.00032 -0.00128 2.10966 A12 2.10549 0.00023 0.00000 -0.00657 -0.00577 2.09972 A13 1.70986 0.00038 0.00000 0.02515 0.02499 1.73486 A14 1.76044 -0.00859 0.00000 -0.05305 -0.05297 1.70747 A15 2.03356 0.00057 0.00000 -0.00253 -0.00236 2.03119 A16 1.48741 0.00433 0.00000 0.05891 0.05887 1.54628 A17 1.76042 -0.00859 0.00000 -0.05305 -0.05297 1.70745 A18 1.70986 0.00038 0.00000 0.02515 0.02499 1.73485 A19 2.10549 0.00023 0.00000 -0.00657 -0.00577 2.09972 A20 2.11095 0.00025 0.00000 0.00032 -0.00128 2.10967 A21 2.03356 0.00057 0.00000 -0.00253 -0.00236 2.03119 A22 2.18516 -0.00038 0.00000 -0.00526 -0.00533 2.17984 A23 2.04962 0.00011 0.00000 0.00167 0.00158 2.05120 A24 2.02810 0.00028 0.00000 -0.00066 -0.00074 2.02736 A25 1.64490 0.00431 0.00000 0.00048 0.00079 1.64569 A26 1.80211 -0.00657 0.00000 -0.03877 -0.03889 1.76322 A27 1.30862 0.01534 0.00000 0.02523 0.02513 1.33375 A28 2.09915 0.00106 0.00000 0.00275 0.00246 2.10161 A29 2.16804 -0.00230 0.00000 -0.00121 -0.00132 2.16672 A30 2.01509 0.00060 0.00000 -0.00101 -0.00069 2.01440 D1 -1.62068 0.00832 0.00000 0.07226 0.07222 -1.54846 D2 1.29935 0.00841 0.00000 0.04959 0.04962 1.34897 D3 -2.92444 -0.01351 0.00000 0.04117 0.04108 -2.88337 D4 -0.00441 -0.01342 0.00000 0.01850 0.01848 0.01407 D5 0.26482 0.00355 0.00000 0.02723 0.02720 0.29203 D6 -3.09833 0.00364 0.00000 0.00456 0.00461 -3.09372 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.13746 0.00096 0.00000 -0.00616 -0.00591 2.13155 D9 -2.16995 0.00501 0.00000 0.00375 0.00366 -2.16629 D10 2.16997 -0.00501 0.00000 -0.00375 -0.00366 2.16631 D11 -1.97576 -0.00405 0.00000 -0.00991 -0.00957 -1.98533 D12 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D13 -2.13745 -0.00096 0.00000 0.00617 0.00591 -2.13154 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 1.97579 0.00405 0.00000 0.00991 0.00957 1.98536 D16 1.53886 -0.00836 0.00000 -0.04233 -0.04225 1.49661 D17 -3.06122 -0.00534 0.00000 0.02198 0.02204 -3.03918 D18 -0.20312 -0.00092 0.00000 -0.01511 -0.01509 -0.21821 D19 -1.37870 -0.00846 0.00000 -0.01913 -0.01909 -1.39779 D20 0.30440 -0.00545 0.00000 0.04519 0.04520 0.34960 D21 -3.12069 -0.00102 0.00000 0.00810 0.00807 -3.11261 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 -2.09976 -0.00085 0.00000 -0.00271 -0.00172 -2.10148 D24 2.10528 0.00073 0.00000 0.00663 0.00799 2.11327 D25 -2.10525 -0.00073 0.00000 -0.00663 -0.00799 -2.11324 D26 2.07816 -0.00158 0.00000 -0.00934 -0.00971 2.06845 D27 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D28 2.09978 0.00085 0.00000 0.00271 0.00172 2.10150 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.07814 0.00158 0.00000 0.00934 0.00971 -2.06843 D31 -1.53883 0.00835 0.00000 0.04233 0.04225 -1.49658 D32 1.37872 0.00846 0.00000 0.01913 0.01909 1.39782 D33 0.20313 0.00092 0.00000 0.01511 0.01508 0.21822 D34 3.12069 0.00102 0.00000 -0.00810 -0.00807 3.11262 D35 3.06125 0.00534 0.00000 -0.02198 -0.02204 3.03921 D36 -0.30438 0.00545 0.00000 -0.04519 -0.04520 -0.34958 D37 1.62065 -0.00832 0.00000 -0.07227 -0.07222 1.54843 D38 -0.26484 -0.00355 0.00000 -0.02723 -0.02720 -0.29204 D39 2.92448 0.01350 0.00000 -0.04117 -0.04108 2.88340 D40 -1.29937 -0.00841 0.00000 -0.04960 -0.04962 -1.34899 D41 3.09833 -0.00364 0.00000 -0.00456 -0.00461 3.09372 D42 0.00446 0.01342 0.00000 -0.01850 -0.01848 -0.01402 Item Value Threshold Converged? Maximum Force 0.015337 0.000450 NO RMS Force 0.005250 0.000300 NO Maximum Displacement 0.196426 0.001800 NO RMS Displacement 0.048654 0.001200 NO Predicted change in Energy=-4.487356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078096 5.313972 -1.802437 2 6 0 0.935959 4.766681 -0.541360 3 6 0 -0.084498 3.962946 -0.155636 4 6 0 1.304048 1.837963 -1.144664 5 6 0 2.290641 2.693526 -1.506258 6 6 0 2.327387 3.402106 -2.692264 7 1 0 1.982983 5.753223 -2.168182 8 1 0 1.800932 4.810359 0.094088 9 1 0 2.976108 3.011911 -0.742944 10 1 0 1.701791 3.114039 -3.518115 11 1 0 2.976066 4.233477 -2.875487 12 1 0 0.242849 5.346740 -2.478951 13 1 0 -0.181953 3.648750 0.865062 14 1 0 -0.960228 3.864964 -0.771183 15 1 0 0.577602 1.511528 -1.866549 16 1 0 1.385119 1.250524 -0.251140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382043 0.000000 3 C 2.426695 1.355029 0.000000 4 C 3.544906 3.012782 2.724296 0.000000 5 C 2.902537 2.657849 3.012787 1.355029 0.000000 6 C 2.451071 2.902503 3.544885 2.426692 1.382045 7 H 1.070295 2.171652 3.395571 4.103389 3.145558 8 H 2.091154 1.074188 2.082142 3.258303 2.698500 9 H 3.166142 2.698529 3.258328 2.082142 1.074189 10 H 2.858715 3.489813 3.900991 2.723938 2.138023 11 H 2.433351 3.145551 4.103392 3.395569 2.171646 12 H 1.075353 2.138020 2.723937 3.901023 3.489860 13 H 3.387660 2.116015 1.072400 3.086446 3.556590 14 H 2.705156 2.112211 1.074896 3.061889 3.532810 15 H 3.835777 3.532785 3.061870 1.074896 2.112210 16 H 4.360320 3.556590 3.086442 1.072400 2.116021 6 7 8 9 10 6 C 0.000000 7 H 2.433316 0.000000 8 H 3.166084 2.457641 0.000000 9 H 2.091158 3.245364 2.305661 0.000000 10 H 1.075352 2.977697 3.991909 3.055468 0.000000 11 H 1.070296 1.948364 3.245321 2.457634 1.813805 12 H 2.858741 1.813801 3.055464 3.991973 2.862399 13 H 4.360297 4.279757 2.423957 3.600638 4.800692 14 H 3.835779 3.765583 3.044088 4.027807 3.898187 15 H 2.705150 4.478621 4.027769 3.044087 2.561154 16 H 3.387663 4.930191 3.600626 2.423964 3.774400 11 12 13 14 15 11 H 0.000000 12 H 2.977763 0.000000 13 H 4.930183 3.774394 0.000000 14 H 4.478650 2.561157 1.824763 0.000000 15 H 3.765580 3.898197 3.550541 3.017185 0.000000 16 H 4.279757 4.800719 3.074591 3.550548 1.824761 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 -1.225562 1.215056 -0.181409 2 6 0 -1.328916 -0.015039 0.440062 3 6 0 -1.362129 -1.207703 -0.202244 4 6 0 1.362167 -1.207666 -0.202257 5 6 0 1.328933 -0.015007 0.440056 6 6 0 1.225509 1.215086 -0.181412 7 1 0 -0.974202 2.124310 0.324166 8 1 0 -1.152805 -0.026581 1.499652 9 1 0 1.152857 -0.026560 1.499652 10 1 0 1.431155 1.313041 -1.232362 11 1 0 0.974162 2.124329 0.324191 12 1 0 -1.431244 1.312997 -1.232355 13 1 0 -1.537264 -2.118228 0.336565 14 1 0 -1.508590 -1.246765 -1.266398 15 1 0 1.508596 -1.246715 -1.266417 16 1 0 1.537327 -2.118195 0.336534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4774070 3.1842163 2.1393841 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5343299270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002978 0.000000 0.000000 Ang= 0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724231. 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. SCF Done: E(RHF) = -231.561730363 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0019 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 0.009573109 -0.032386770 -0.021045929 2 6 0.002069738 0.010913795 0.000940763 3 6 -0.002606787 0.000799818 0.000339080 4 6 -0.000492933 -0.002436771 -0.001168359 5 6 0.010018561 -0.001253597 -0.004722103 6 6 -0.028936589 0.026552559 0.006387241 7 1 -0.006220834 0.017069600 0.013155654 8 1 -0.002251986 0.004812964 0.004519475 9 1 0.004417477 -0.005393706 -0.000231640 10 1 0.000482026 -0.000415588 0.000816848 11 1 0.015449557 -0.016097975 -0.002282326 12 1 0.000203535 0.000010399 0.001015242 13 1 0.002608525 -0.005390849 -0.001912765 14 1 0.000901569 -0.002373669 -0.000056922 15 1 -0.001475220 0.001263690 0.001636065 16 1 -0.003739747 0.004326100 0.002609674 ------------------------------------------------------------------- Cartesian Forces: Max 0.032386770 RMS 0.009819032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014124384 RMS 0.004736182 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03015 0.00112 0.00564 0.01732 0.01934 Eigenvalues --- 0.02351 0.03469 0.03982 0.04856 0.05402 Eigenvalues --- 0.05560 0.05683 0.06451 0.07407 0.07808 Eigenvalues --- 0.07969 0.08140 0.08357 0.08518 0.08643 Eigenvalues --- 0.10034 0.12811 0.13977 0.15534 0.15687 Eigenvalues --- 0.17919 0.19576 0.25773 0.34412 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34454 Eigenvalues --- 0.34597 0.35271 0.38906 0.40871 0.40945 Eigenvalues --- 0.45397 0.468551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D4 1 0.47258 -0.40793 -0.30359 0.30356 -0.25526 D42 D20 D36 A4 A27 1 0.25524 -0.20557 0.20556 0.16340 0.16339 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04161 0.06435 0.02272 -0.03015 2 R2 -0.51585 -0.40793 -0.03391 0.00112 3 R3 -0.00304 -0.01054 0.00000 0.00564 4 R4 -0.00253 -0.00612 0.00000 0.01732 5 R5 -0.06917 -0.03086 0.00000 0.01934 6 R6 -0.00528 0.01014 -0.00369 0.02351 7 R7 0.59452 0.47258 0.00000 0.03469 8 R8 -0.01005 -0.00191 0.00000 0.03982 9 R9 -0.00828 -0.00103 0.00487 0.04856 10 R10 -0.06916 -0.03086 -0.00187 0.05402 11 R11 -0.00828 -0.00103 0.00000 0.05560 12 R12 -0.01005 -0.00191 0.00000 0.05683 13 R13 0.04161 0.06435 -0.00317 0.06451 14 R14 -0.00528 0.01014 0.00000 0.07407 15 R15 -0.00253 -0.00612 0.00000 0.07808 16 R16 -0.00304 -0.01055 0.00077 0.07969 17 A1 0.08437 0.08424 0.00263 0.08140 18 A2 0.00913 -0.04468 0.00301 0.08357 19 A3 -0.00137 0.00992 0.00000 0.08518 20 A4 -0.18107 0.16340 0.00051 0.08643 21 A5 0.04888 0.00484 0.00000 0.10034 22 A6 -0.00636 0.02618 0.00000 0.12811 23 A7 -0.00127 0.00070 0.00344 0.13977 24 A8 -0.01919 0.00223 0.00000 0.15534 25 A9 0.01185 0.00685 0.00030 0.15687 26 A10 -0.13048 -0.08470 0.00000 0.17919 27 A11 0.02339 0.01221 0.01046 0.19576 28 A12 0.02153 0.02639 0.00492 0.25773 29 A13 -0.10021 -0.05438 -0.00126 0.34412 30 A14 0.04597 -0.00957 0.00000 0.34437 31 A15 0.01344 0.00826 0.00000 0.34437 32 A16 -0.13048 -0.08470 -0.00012 0.34440 33 A17 0.04597 -0.00957 0.00000 0.34441 34 A18 -0.10021 -0.05438 0.00000 0.34441 35 A19 0.02153 0.02639 -0.00058 0.34454 36 A20 0.02339 0.01220 0.00000 0.34597 37 A21 0.01344 0.00826 0.00275 0.35271 38 A22 -0.00127 0.00070 0.00000 0.38906 39 A23 0.01185 0.00685 0.00002 0.40871 40 A24 -0.01919 0.00223 0.00757 0.40945 41 A25 0.08438 0.08423 -0.00147 0.45397 42 A26 0.04888 0.00485 -0.00506 0.46855 43 A27 -0.18110 0.16339 0.000001000.00000 44 A28 -0.00137 0.00992 0.000001000.00000 45 A29 0.00914 -0.04468 0.000001000.00000 46 A30 -0.00637 0.02618 0.000001000.00000 47 D1 -0.10064 -0.04458 0.000001000.00000 48 D2 -0.14094 0.00375 0.000001000.00000 49 D3 0.06215 -0.30359 0.000001000.00000 50 D4 0.02184 -0.25526 0.000001000.00000 51 D5 0.01005 0.01658 0.000001000.00000 52 D6 -0.03026 0.06490 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03227 0.03469 0.000001000.00000 55 D9 -0.00233 0.07831 0.000001000.00000 56 D10 0.00231 -0.07833 0.000001000.00000 57 D11 0.03459 -0.04364 0.000001000.00000 58 D12 -0.00001 -0.00002 0.000001000.00000 59 D13 -0.03228 -0.03469 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.03460 0.04362 0.000001000.00000 62 D16 -0.01183 -0.04366 0.000001000.00000 63 D17 -0.20564 -0.15725 0.000001000.00000 64 D18 0.01015 0.01558 0.000001000.00000 65 D19 0.03293 -0.09199 0.000001000.00000 66 D20 -0.16088 -0.20557 0.000001000.00000 67 D21 0.05492 -0.03275 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00524 -0.01389 0.000001000.00000 70 D24 -0.00665 -0.00659 0.000001000.00000 71 D25 0.00666 0.00659 0.000001000.00000 72 D26 0.00142 -0.00730 0.000001000.00000 73 D27 0.00001 0.00000 0.000001000.00000 74 D28 0.00524 0.01389 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00141 0.00730 0.000001000.00000 77 D31 0.01185 0.04365 0.000001000.00000 78 D32 -0.03294 0.09198 0.000001000.00000 79 D33 -0.01015 -0.01558 0.000001000.00000 80 D34 -0.05493 0.03274 0.000001000.00000 81 D35 0.20566 0.15724 0.000001000.00000 82 D36 0.16087 0.20556 0.000001000.00000 83 D37 0.10063 0.04458 0.000001000.00000 84 D38 -0.01006 -0.01658 0.000001000.00000 85 D39 -0.06219 0.30356 0.000001000.00000 86 D40 0.14096 -0.00374 0.000001000.00000 87 D41 0.03027 -0.06491 0.000001000.00000 88 D42 -0.02186 0.25524 0.000001000.00000 RFO step: Lambda0=1.219198459D-02 Lambda=-3.42007169D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.04442960 RMS(Int)= 0.00642092 Iteration 2 RMS(Cart)= 0.00888235 RMS(Int)= 0.00029735 Iteration 3 RMS(Cart)= 0.00001728 RMS(Int)= 0.00029720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61168 0.00044 0.00000 -0.01926 -0.01926 2.59242 R2 4.63185 -0.00190 0.00000 0.03771 0.03778 4.66963 R3 2.02256 -0.00275 0.00000 0.00168 0.00168 2.02424 R4 2.03212 -0.00080 0.00000 -0.00062 -0.00062 2.03150 R5 2.56063 0.00315 0.00000 0.01997 0.01997 2.58060 R6 2.02992 0.00106 0.00000 0.00251 0.00251 2.03243 R7 5.14817 -0.00649 0.00000 -0.26175 -0.26182 4.88635 R8 2.02654 -0.00048 0.00000 -0.00025 -0.00025 2.02629 R9 2.03126 -0.00049 0.00000 -0.00042 -0.00042 2.03084 R10 2.56063 0.00315 0.00000 0.01997 0.01997 2.58060 R11 2.03126 -0.00049 0.00000 -0.00042 -0.00042 2.03084 R12 2.02654 -0.00048 0.00000 -0.00025 -0.00025 2.02629 R13 2.61169 0.00044 0.00000 -0.01927 -0.01926 2.59243 R14 2.02992 0.00106 0.00000 0.00251 0.00251 2.03243 R15 2.03212 -0.00080 0.00000 -0.00062 -0.00062 2.03150 R16 2.02257 -0.00275 0.00000 0.00168 0.00168 2.02424 A1 1.64566 0.00334 0.00000 -0.00091 -0.00055 1.64511 A2 2.16673 -0.00251 0.00000 -0.00762 -0.00788 2.15885 A3 2.10160 0.00117 0.00000 0.00562 0.00530 2.10690 A4 1.33372 0.01412 0.00000 0.03918 0.03919 1.37291 A5 1.76325 -0.00585 0.00000 -0.04181 -0.04190 1.72135 A6 2.01440 0.00094 0.00000 0.00203 0.00261 2.01701 A7 2.17984 -0.00092 0.00000 -0.00737 -0.00740 2.17244 A8 2.02736 0.00098 0.00000 0.00381 0.00374 2.03110 A9 2.05120 -0.00007 0.00000 -0.00039 -0.00045 2.05075 A10 1.54627 0.00434 0.00000 0.05719 0.05713 1.60340 A11 2.10966 0.00020 0.00000 -0.00013 -0.00103 2.10862 A12 2.09972 0.00031 0.00000 -0.00533 -0.00459 2.09513 A13 1.73486 -0.00055 0.00000 0.01001 0.00979 1.74464 A14 1.70747 -0.00731 0.00000 -0.04786 -0.04780 1.65967 A15 2.03119 0.00053 0.00000 -0.00103 -0.00113 2.03006 A16 1.54628 0.00434 0.00000 0.05719 0.05713 1.60341 A17 1.70745 -0.00731 0.00000 -0.04785 -0.04780 1.65965 A18 1.73485 -0.00055 0.00000 0.01001 0.00979 1.74464 A19 2.09972 0.00031 0.00000 -0.00533 -0.00459 2.09513 A20 2.10967 0.00020 0.00000 -0.00013 -0.00103 2.10863 A21 2.03119 0.00053 0.00000 -0.00103 -0.00113 2.03006 A22 2.17984 -0.00092 0.00000 -0.00737 -0.00740 2.17244 A23 2.05120 -0.00007 0.00000 -0.00039 -0.00045 2.05075 A24 2.02736 0.00098 0.00000 0.00381 0.00374 2.03110 A25 1.64569 0.00334 0.00000 -0.00092 -0.00056 1.64513 A26 1.76322 -0.00585 0.00000 -0.04182 -0.04190 1.72132 A27 1.33375 0.01412 0.00000 0.03918 0.03919 1.37294 A28 2.10161 0.00117 0.00000 0.00562 0.00530 2.10690 A29 2.16672 -0.00252 0.00000 -0.00761 -0.00788 2.15884 A30 2.01440 0.00094 0.00000 0.00202 0.00261 2.01702 D1 -1.54846 0.00756 0.00000 0.06861 0.06855 -1.47991 D2 1.34897 0.00753 0.00000 0.04956 0.04953 1.39850 D3 -2.88337 -0.01204 0.00000 0.02112 0.02109 -2.86228 D4 0.01407 -0.01206 0.00000 0.00207 0.00206 0.01613 D5 0.29203 0.00301 0.00000 0.01987 0.01983 0.31186 D6 -3.09372 0.00299 0.00000 0.00082 0.00081 -3.09292 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.13155 0.00091 0.00000 -0.00322 -0.00290 2.12865 D9 -2.16629 0.00443 0.00000 0.01050 0.01024 -2.15605 D10 2.16631 -0.00443 0.00000 -0.01050 -0.01024 2.15607 D11 -1.98533 -0.00352 0.00000 -0.01372 -0.01314 -1.99847 D12 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D13 -2.13154 -0.00091 0.00000 0.00323 0.00290 -2.12863 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 1.98536 0.00352 0.00000 0.01372 0.01314 1.99850 D16 1.49661 -0.00708 0.00000 -0.03858 -0.03856 1.45806 D17 -3.03918 -0.00509 0.00000 0.00759 0.00765 -3.03152 D18 -0.21821 -0.00116 0.00000 -0.01633 -0.01629 -0.23449 D19 -1.39779 -0.00718 0.00000 -0.01981 -0.01985 -1.41765 D20 0.34960 -0.00519 0.00000 0.02636 0.02636 0.37596 D21 -3.11261 -0.00127 0.00000 0.00244 0.00242 -3.11020 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 -2.10148 -0.00056 0.00000 -0.00041 0.00040 -2.10109 D24 2.11327 0.00094 0.00000 0.01079 0.01157 2.12484 D25 -2.11324 -0.00094 0.00000 -0.01079 -0.01158 -2.12482 D26 2.06845 -0.00150 0.00000 -0.01120 -0.01118 2.05727 D27 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D28 2.10150 0.00056 0.00000 0.00041 -0.00040 2.10110 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.06843 0.00150 0.00000 0.01120 0.01118 -2.05725 D31 -1.49658 0.00708 0.00000 0.03858 0.03855 -1.45803 D32 1.39782 0.00718 0.00000 0.01981 0.01985 1.41767 D33 0.21822 0.00116 0.00000 0.01633 0.01629 0.23450 D34 3.11262 0.00127 0.00000 -0.00244 -0.00242 3.11020 D35 3.03921 0.00509 0.00000 -0.00759 -0.00766 3.03155 D36 -0.34958 0.00519 0.00000 -0.02636 -0.02636 -0.37594 D37 1.54843 -0.00756 0.00000 -0.06861 -0.06855 1.47988 D38 -0.29204 -0.00301 0.00000 -0.01987 -0.01983 -0.31187 D39 2.88340 0.01204 0.00000 -0.02112 -0.02109 2.86231 D40 -1.34899 -0.00753 0.00000 -0.04956 -0.04953 -1.39852 D41 3.09372 -0.00299 0.00000 -0.00082 -0.00081 3.09291 D42 -0.01402 0.01206 0.00000 -0.00208 -0.00207 -0.01609 Item Value Threshold Converged? Maximum Force 0.014124 0.000450 NO RMS Force 0.004736 0.000300 NO Maximum Displacement 0.184368 0.001800 NO RMS Displacement 0.049897 0.001200 NO Predicted change in Energy=-6.979002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072203 5.319835 -1.795778 2 6 0 0.936482 4.778459 -0.542594 3 6 0 -0.050659 3.907432 -0.179671 4 6 0 1.267268 1.890520 -1.118400 5 6 0 2.299799 2.692087 -1.513644 6 6 0 2.331685 3.392378 -2.692863 7 1 0 1.966391 5.796078 -2.143703 8 1 0 1.787102 4.864886 0.109871 9 1 0 3.018657 2.980152 -0.767321 10 1 0 1.674479 3.133426 -3.503232 11 1 0 3.011229 4.197128 -2.887873 12 1 0 0.250648 5.312386 -2.489080 13 1 0 -0.161935 3.597548 0.840793 14 1 0 -0.905323 3.767401 -0.815965 15 1 0 0.509833 1.601703 -1.823954 16 1 0 1.345043 1.291291 -0.232606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371852 0.000000 3 C 2.422293 1.365595 0.000000 4 C 3.501013 2.963303 2.585745 0.000000 5 C 2.914043 2.674794 2.963309 1.365595 0.000000 6 C 2.471061 2.914012 3.500996 2.422291 1.371853 7 H 1.071182 2.158659 3.390117 4.097975 3.184790 8 H 2.085560 1.075517 2.092348 3.259714 2.760383 9 H 3.212557 2.760411 3.259737 2.092348 1.075517 10 H 2.838753 3.466432 3.823773 2.719937 2.131728 11 H 2.492581 3.184785 4.097980 3.390114 2.158653 12 H 1.075023 2.131725 2.719936 3.823800 3.466477 13 H 3.382437 2.124813 1.072268 2.965638 3.524680 14 H 2.698277 2.118777 1.074676 2.886919 3.451936 15 H 3.760527 3.451912 2.886902 1.074676 2.118775 16 H 4.329794 3.524679 2.965633 1.072267 2.124818 6 7 8 9 10 6 C 0.000000 7 H 2.492546 0.000000 8 H 3.212502 2.444966 0.000000 9 H 2.085563 3.306226 2.416282 0.000000 10 H 1.075022 3.003872 4.008136 3.052133 0.000000 11 H 1.071183 2.049906 3.306185 2.444959 1.815772 12 H 2.838780 1.815768 3.052129 4.008197 2.793504 13 H 4.329776 4.274403 2.437034 3.617095 4.739027 14 H 3.760533 3.758346 3.051360 4.002468 3.778718 15 H 2.698271 4.451582 4.002432 3.051359 2.553929 16 H 3.382439 4.932694 3.617083 2.437039 3.768154 11 12 13 14 15 11 H 0.000000 12 H 3.003937 0.000000 13 H 4.932688 3.768149 0.000000 14 H 4.451612 2.553931 1.823821 0.000000 15 H 3.758343 3.778723 3.396402 2.776501 0.000000 16 H 4.274402 4.739049 2.956686 3.396407 1.823820 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 -1.235555 1.210004 -0.187536 2 6 0 -1.337389 -0.004970 0.441309 3 6 0 -1.292856 -1.211594 -0.196596 4 6 0 1.292889 -1.211562 -0.196611 5 6 0 1.337405 -0.004941 0.441301 6 6 0 1.235507 1.210032 -0.187538 7 1 0 -1.024969 2.127698 0.323270 8 1 0 -1.208116 -0.002631 1.509026 9 1 0 1.208166 -0.002613 1.509022 10 1 0 1.396711 1.295226 -1.246985 11 1 0 1.024937 2.127715 0.323293 12 1 0 -1.396793 1.295185 -1.246980 13 1 0 -1.478315 -2.122571 0.337710 14 1 0 -1.388249 -1.258661 -1.265995 15 1 0 1.388252 -1.258617 -1.266013 16 1 0 1.478371 -2.122544 0.337680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4729270 3.2647746 2.1772963 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3406052248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002955 0.000000 0.000001 Ang= 0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724313. 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. SCF Done: E(RHF) = -231.568923830 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0019 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 0.008295508 -0.025517958 -0.014969370 2 6 0.002471355 0.012196426 -0.001401579 3 6 0.001293695 -0.008261329 -0.002410760 4 6 -0.006841427 0.004186450 0.003382106 5 6 0.010364921 0.000114340 -0.007024564 6 6 -0.021840491 0.020605760 0.006498673 7 1 -0.006042589 0.014195224 0.010892016 8 1 -0.002865848 0.003681833 0.003799426 9 1 0.002956820 -0.005228737 -0.000348353 10 1 0.000025117 -0.000143793 0.000816860 11 1 0.012412306 -0.014050700 -0.002255319 12 1 0.000200153 -0.000411753 0.000692250 13 1 0.002327151 -0.004198650 -0.001377080 14 1 0.000255257 -0.000765503 0.000548766 15 1 -0.000282929 0.000057968 0.000932097 16 1 -0.002729002 0.003540423 0.002224831 ------------------------------------------------------------------- Cartesian Forces: Max 0.025517958 RMS 0.008154511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012642380 RMS 0.004207624 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04154 0.00566 0.00595 0.01702 0.01940 Eigenvalues --- 0.02365 0.03550 0.04192 0.04924 0.05466 Eigenvalues --- 0.05588 0.05816 0.06489 0.07561 0.07673 Eigenvalues --- 0.07864 0.08122 0.08340 0.08550 0.08572 Eigenvalues --- 0.09781 0.13170 0.13966 0.15463 0.15617 Eigenvalues --- 0.18056 0.19574 0.25678 0.34413 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34454 Eigenvalues --- 0.34597 0.35267 0.38835 0.40838 0.40891 Eigenvalues --- 0.45375 0.468101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D4 1 0.57479 -0.40231 -0.27498 0.27496 -0.22361 D42 D20 D36 D17 D35 1 0.22359 -0.19182 0.19181 -0.14193 0.14193 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03824 0.07498 0.00862 -0.04154 2 R2 -0.53525 -0.40231 -0.00003 0.00566 3 R3 -0.00368 -0.01098 -0.03536 0.00595 4 R4 -0.00339 -0.00540 0.00000 0.01702 5 R5 -0.07211 -0.04574 0.00000 0.01940 6 R6 -0.00567 0.01120 -0.00386 0.02365 7 R7 0.58555 0.57479 0.00000 0.03550 8 R8 -0.01127 -0.00181 0.00000 0.04192 9 R9 -0.00936 -0.00048 0.00479 0.04924 10 R10 -0.07211 -0.04574 -0.00260 0.05466 11 R11 -0.00936 -0.00048 0.00000 0.05588 12 R12 -0.01127 -0.00181 0.00000 0.05816 13 R13 0.03825 0.07498 0.00196 0.06489 14 R14 -0.00567 0.01120 0.00000 0.07561 15 R15 -0.00339 -0.00540 0.00000 0.07673 16 R16 -0.00368 -0.01098 -0.00096 0.07864 17 A1 0.09904 0.08262 0.00352 0.08122 18 A2 0.00977 -0.03915 0.00000 0.08340 19 A3 0.00243 0.00733 0.00062 0.08550 20 A4 -0.17411 0.12389 0.00125 0.08572 21 A5 0.02993 0.02586 0.00000 0.09781 22 A6 -0.01099 0.02433 0.00000 0.13170 23 A7 -0.00714 0.00194 0.00456 0.13966 24 A8 -0.01773 -0.00265 0.00000 0.15463 25 A9 0.01346 0.01183 -0.00095 0.15617 26 A10 -0.11599 -0.10387 0.00000 0.18056 27 A11 0.02958 0.01610 0.00807 0.19574 28 A12 0.02119 0.02910 0.00338 0.25678 29 A13 -0.09864 -0.04391 -0.00090 0.34413 30 A14 0.02321 -0.00661 0.00000 0.34437 31 A15 0.01413 0.00735 0.00000 0.34437 32 A16 -0.11599 -0.10387 -0.00013 0.34440 33 A17 0.02320 -0.00661 0.00000 0.34441 34 A18 -0.09865 -0.04391 0.00000 0.34441 35 A19 0.02119 0.02910 -0.00044 0.34454 36 A20 0.02958 0.01610 0.00000 0.34597 37 A21 0.01413 0.00735 0.00219 0.35267 38 A22 -0.00715 0.00194 0.00000 0.38835 39 A23 0.01346 0.01183 0.00003 0.40838 40 A24 -0.01773 -0.00265 0.00727 0.40891 41 A25 0.09905 0.08261 -0.00208 0.45375 42 A26 0.02993 0.02587 -0.00291 0.46810 43 A27 -0.17414 0.12389 0.000001000.00000 44 A28 0.00242 0.00733 0.000001000.00000 45 A29 0.00978 -0.03915 0.000001000.00000 46 A30 -0.01100 0.02432 0.000001000.00000 47 D1 -0.07362 -0.06902 0.000001000.00000 48 D2 -0.12271 -0.01765 0.000001000.00000 49 D3 0.07051 -0.27498 0.000001000.00000 50 D4 0.02143 -0.22361 0.000001000.00000 51 D5 0.02423 0.01478 0.000001000.00000 52 D6 -0.02486 0.06615 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03026 0.03086 0.000001000.00000 55 D9 0.00137 0.06115 0.000001000.00000 56 D10 -0.00139 -0.06116 0.000001000.00000 57 D11 0.02888 -0.03030 0.000001000.00000 58 D12 -0.00001 -0.00001 0.000001000.00000 59 D13 -0.03027 -0.03086 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.02889 0.03029 0.000001000.00000 62 D16 -0.03927 -0.02869 0.000001000.00000 63 D17 -0.22214 -0.14193 0.000001000.00000 64 D18 -0.00034 0.03690 0.000001000.00000 65 D19 0.01464 -0.07858 0.000001000.00000 66 D20 -0.16822 -0.19182 0.000001000.00000 67 D21 0.05357 -0.01299 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00925 -0.01602 0.000001000.00000 70 D24 -0.01045 -0.01349 0.000001000.00000 71 D25 0.01045 0.01349 0.000001000.00000 72 D26 0.00121 -0.00254 0.000001000.00000 73 D27 0.00001 0.00000 0.000001000.00000 74 D28 0.00925 0.01602 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00120 0.00253 0.000001000.00000 77 D31 0.03928 0.02868 0.000001000.00000 78 D32 -0.01465 0.07857 0.000001000.00000 79 D33 0.00035 -0.03690 0.000001000.00000 80 D34 -0.05359 0.01298 0.000001000.00000 81 D35 0.22215 0.14193 0.000001000.00000 82 D36 0.16822 0.19181 0.000001000.00000 83 D37 0.07362 0.06902 0.000001000.00000 84 D38 -0.02424 -0.01478 0.000001000.00000 85 D39 -0.07055 0.27496 0.000001000.00000 86 D40 0.12272 0.01766 0.000001000.00000 87 D41 0.02486 -0.06615 0.000001000.00000 88 D42 -0.02145 0.22359 0.000001000.00000 RFO step: Lambda0=1.717835343D-03 Lambda=-3.32727813D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.05148284 RMS(Int)= 0.00460154 Iteration 2 RMS(Cart)= 0.00624983 RMS(Int)= 0.00052313 Iteration 3 RMS(Cart)= 0.00000972 RMS(Int)= 0.00052310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59242 -0.00127 0.00000 -0.01667 -0.01668 2.57575 R2 4.66963 0.00033 0.00000 -0.01616 -0.01617 4.65346 R3 2.02424 -0.00227 0.00000 0.00062 0.00062 2.02486 R4 2.03150 -0.00060 0.00000 -0.00173 -0.00173 2.02977 R5 2.58060 0.00438 0.00000 0.02369 0.02369 2.60429 R6 2.03243 0.00033 0.00000 0.00262 0.00262 2.03505 R7 4.88635 -0.01197 0.00000 -0.24218 -0.24217 4.64418 R8 2.02629 -0.00034 0.00000 -0.00052 -0.00052 2.02577 R9 2.03084 -0.00043 0.00000 -0.00086 -0.00086 2.02998 R10 2.58060 0.00438 0.00000 0.02369 0.02369 2.60429 R11 2.03084 -0.00043 0.00000 -0.00086 -0.00086 2.02998 R12 2.02629 -0.00034 0.00000 -0.00052 -0.00052 2.02577 R13 2.59243 -0.00127 0.00000 -0.01667 -0.01668 2.57575 R14 2.03243 0.00033 0.00000 0.00262 0.00262 2.03505 R15 2.03150 -0.00060 0.00000 -0.00173 -0.00173 2.02977 R16 2.02424 -0.00227 0.00000 0.00062 0.00062 2.02486 A1 1.64511 0.00219 0.00000 0.01019 0.01053 1.65564 A2 2.15885 -0.00233 0.00000 -0.01687 -0.01883 2.14002 A3 2.10690 0.00104 0.00000 0.00840 0.00810 2.11500 A4 1.37291 0.01264 0.00000 0.08123 0.08194 1.45484 A5 1.72135 -0.00522 0.00000 -0.04996 -0.04991 1.67144 A6 2.01701 0.00097 0.00000 0.00706 0.00814 2.02516 A7 2.17244 -0.00071 0.00000 -0.00734 -0.00740 2.16504 A8 2.03110 0.00119 0.00000 0.00729 0.00726 2.03836 A9 2.05075 -0.00052 0.00000 -0.00287 -0.00287 2.04788 A10 1.60340 0.00449 0.00000 0.05325 0.05309 1.65650 A11 2.10862 0.00005 0.00000 -0.00040 -0.00069 2.10794 A12 2.09513 0.00012 0.00000 -0.00282 -0.00215 2.09298 A13 1.74464 -0.00088 0.00000 -0.00490 -0.00504 1.73960 A14 1.65967 -0.00549 0.00000 -0.04380 -0.04378 1.61589 A15 2.03006 0.00038 0.00000 0.00101 0.00061 2.03067 A16 1.60341 0.00449 0.00000 0.05325 0.05310 1.65650 A17 1.65965 -0.00549 0.00000 -0.04379 -0.04377 1.61588 A18 1.74464 -0.00088 0.00000 -0.00490 -0.00504 1.73960 A19 2.09513 0.00012 0.00000 -0.00282 -0.00215 2.09298 A20 2.10863 0.00005 0.00000 -0.00041 -0.00069 2.10795 A21 2.03006 0.00038 0.00000 0.00101 0.00061 2.03067 A22 2.17244 -0.00071 0.00000 -0.00734 -0.00740 2.16504 A23 2.05075 -0.00052 0.00000 -0.00287 -0.00287 2.04788 A24 2.03110 0.00119 0.00000 0.00729 0.00726 2.03836 A25 1.64513 0.00219 0.00000 0.01019 0.01053 1.65566 A26 1.72132 -0.00522 0.00000 -0.04996 -0.04991 1.67141 A27 1.37294 0.01264 0.00000 0.08123 0.08193 1.45487 A28 2.10690 0.00104 0.00000 0.00840 0.00810 2.11500 A29 2.15884 -0.00233 0.00000 -0.01687 -0.01883 2.14001 A30 2.01702 0.00097 0.00000 0.00705 0.00814 2.02516 D1 -1.47991 0.00691 0.00000 0.07109 0.07096 -1.40895 D2 1.39850 0.00668 0.00000 0.05781 0.05761 1.45611 D3 -2.86228 -0.00988 0.00000 -0.03427 -0.03394 -2.89622 D4 0.01613 -0.01010 0.00000 -0.04755 -0.04729 -0.03116 D5 0.31186 0.00234 0.00000 0.02018 0.02013 0.33199 D6 -3.09292 0.00211 0.00000 0.00690 0.00678 -3.08614 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D8 2.12865 0.00062 0.00000 0.00182 0.00174 2.13039 D9 -2.15605 0.00335 0.00000 0.02270 0.02114 -2.13490 D10 2.15607 -0.00335 0.00000 -0.02271 -0.02114 2.13493 D11 -1.99847 -0.00274 0.00000 -0.02089 -0.01940 -2.01787 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D13 -2.12863 -0.00062 0.00000 -0.00182 -0.00174 -2.13038 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 1.99850 0.00273 0.00000 0.02088 0.01940 2.01790 D16 1.45806 -0.00571 0.00000 -0.04859 -0.04866 1.40939 D17 -3.03152 -0.00396 0.00000 -0.02146 -0.02145 -3.05297 D18 -0.23449 -0.00199 0.00000 -0.02874 -0.02873 -0.26323 D19 -1.41765 -0.00572 0.00000 -0.03656 -0.03663 -1.45428 D20 0.37596 -0.00396 0.00000 -0.00943 -0.00942 0.36654 D21 -3.11020 -0.00200 0.00000 -0.01671 -0.01670 -3.12690 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 -2.10109 -0.00018 0.00000 0.00026 0.00092 -2.10017 D24 2.12484 0.00094 0.00000 0.01094 0.01121 2.13605 D25 -2.12482 -0.00094 0.00000 -0.01094 -0.01121 -2.13603 D26 2.05727 -0.00112 0.00000 -0.01067 -0.01029 2.04699 D27 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D28 2.10110 0.00018 0.00000 -0.00026 -0.00092 2.10018 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.05725 0.00112 0.00000 0.01067 0.01028 -2.04696 D31 -1.45803 0.00571 0.00000 0.04859 0.04866 -1.40937 D32 1.41767 0.00572 0.00000 0.03655 0.03663 1.45430 D33 0.23450 0.00199 0.00000 0.02874 0.02873 0.26324 D34 3.11020 0.00200 0.00000 0.01671 0.01670 3.12690 D35 3.03155 0.00396 0.00000 0.02146 0.02144 3.05299 D36 -0.37594 0.00396 0.00000 0.00942 0.00941 -0.36653 D37 1.47988 -0.00691 0.00000 -0.07109 -0.07096 1.40892 D38 -0.31187 -0.00234 0.00000 -0.02018 -0.02013 -0.33200 D39 2.86231 0.00987 0.00000 0.03426 0.03393 2.89624 D40 -1.39852 -0.00668 0.00000 -0.05781 -0.05761 -1.45613 D41 3.09291 -0.00211 0.00000 -0.00690 -0.00678 3.08613 D42 -0.01609 0.01010 0.00000 0.04754 0.04728 0.03119 Item Value Threshold Converged? Maximum Force 0.012642 0.000450 NO RMS Force 0.004208 0.000300 NO Maximum Displacement 0.172376 0.001800 NO RMS Displacement 0.054979 0.001200 NO Predicted change in Energy=-1.179388D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070622 5.314281 -1.797860 2 6 0 0.933597 4.790605 -0.546928 3 6 0 -0.018830 3.856312 -0.201640 4 6 0 1.233780 1.939357 -1.093848 5 6 0 2.306465 2.689616 -1.524783 6 6 0 2.325743 3.393502 -2.691838 7 1 0 1.938630 5.864055 -2.101901 8 1 0 1.759939 4.927770 0.129878 9 1 0 3.063009 2.933590 -0.798256 10 1 0 1.635923 3.173716 -3.485282 11 1 0 3.067407 4.136642 -2.905867 12 1 0 0.270804 5.262821 -2.512951 13 1 0 -0.132537 3.539242 0.816054 14 1 0 -0.853638 3.676183 -0.853250 15 1 0 0.448336 1.683696 -1.780623 16 1 0 1.303650 1.341323 -0.206922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363027 0.000000 3 C 2.420847 1.378131 0.000000 4 C 3.451429 2.918705 2.457597 0.000000 5 C 2.913889 2.693533 2.918713 1.378131 0.000000 6 C 2.462502 2.913864 3.451420 2.420845 1.363028 7 H 1.071509 2.140170 3.387281 4.112935 3.247373 8 H 2.083441 1.076904 2.102843 3.271843 2.836535 9 H 3.261366 2.836558 3.271865 2.102843 1.076904 10 H 2.783699 3.426589 3.739846 2.721088 2.127801 11 H 2.569370 3.247369 4.112941 3.387279 2.140166 12 H 1.074109 2.127799 2.721086 3.739864 3.426627 13 H 3.380962 2.135479 1.071991 2.841510 3.485702 14 H 2.697856 2.128374 1.074219 2.726126 3.377946 15 H 3.683570 3.377923 2.726113 1.074219 2.128373 16 H 4.285999 3.485697 2.841505 1.071991 2.135484 6 7 8 9 10 6 C 0.000000 7 H 2.569341 0.000000 8 H 3.261318 2.426809 0.000000 9 H 2.083443 3.398727 2.556595 0.000000 10 H 1.074109 3.040279 4.020133 3.051941 0.000000 11 H 1.071509 2.214600 3.398692 2.426804 1.819916 12 H 2.783725 1.819914 3.051938 4.020186 2.678308 13 H 4.285988 4.267195 2.445468 3.631022 4.665036 14 H 3.683582 3.760674 3.060032 3.986802 3.657592 15 H 2.697852 4.449674 3.986770 3.060031 2.556636 16 H 3.380965 4.944619 3.631010 2.445472 3.770373 11 12 13 14 15 11 H 0.000000 12 H 3.040337 0.000000 13 H 4.944616 3.770369 0.000000 14 H 4.449702 2.556637 1.823546 0.000000 15 H 3.760672 3.657589 3.243948 2.554439 0.000000 16 H 4.267195 4.665049 2.817793 3.243948 1.823545 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 -1.231267 1.205758 -0.193743 2 6 0 -1.346759 0.004465 0.439818 3 6 0 -1.228790 -1.215086 -0.191074 4 6 0 1.228807 -1.215068 -0.191088 5 6 0 1.346774 0.004481 0.439809 6 6 0 1.231236 1.205775 -0.193743 7 1 0 -1.107307 2.128678 0.336336 8 1 0 -1.278274 0.013944 1.514500 9 1 0 1.278321 0.013951 1.514494 10 1 0 1.339124 1.285073 -1.259473 11 1 0 1.107293 2.128688 0.336353 12 1 0 -1.339185 1.285044 -1.259472 13 1 0 -1.408881 -2.127844 0.341471 14 1 0 -1.277224 -1.270840 -1.262751 15 1 0 1.277215 -1.270811 -1.262767 16 1 0 1.408912 -2.127831 0.341443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4690807 3.3527856 2.2166411 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2155024864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002301 0.000000 0.000003 Ang= 0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724375. 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. SCF Done: E(RHF) = -231.580408135 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 0.008330920 -0.016973911 -0.009231121 2 6 -0.001284376 0.009760090 -0.000071791 3 6 0.008638252 -0.015400608 -0.006267354 4 6 -0.010415819 0.013758472 0.007303378 5 6 0.007115394 -0.003096729 -0.006055166 6 6 -0.012907821 0.015531189 0.005898224 7 1 -0.005426342 0.010055629 0.006864674 8 1 -0.003284885 0.002676876 0.002456456 9 1 0.001459471 -0.004583488 -0.000923008 10 1 -0.000443062 0.000098437 0.000725129 11 1 0.007927314 -0.010382032 -0.002648279 12 1 0.000133940 -0.000784529 0.000314198 13 1 0.001256938 -0.002096479 -0.000633139 14 1 -0.000877644 0.001306110 0.001236077 15 1 0.001074319 -0.001681331 -0.000154287 16 1 -0.001296599 0.001812304 0.001186009 ------------------------------------------------------------------- Cartesian Forces: Max 0.016973911 RMS 0.006780607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015676363 RMS 0.003437209 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04849 0.00571 0.01615 0.01667 0.01942 Eigenvalues --- 0.02398 0.03620 0.04486 0.05113 0.05605 Eigenvalues --- 0.05627 0.05892 0.06475 0.07486 0.07832 Eigenvalues --- 0.07915 0.08096 0.08219 0.08477 0.08797 Eigenvalues --- 0.09425 0.13612 0.14016 0.15412 0.15580 Eigenvalues --- 0.18250 0.19534 0.25520 0.34414 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34454 Eigenvalues --- 0.34597 0.35280 0.38773 0.40805 0.40875 Eigenvalues --- 0.45362 0.467631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D4 1 0.68508 -0.35613 -0.23566 0.23565 -0.17955 D42 D20 D36 A10 A16 1 0.17954 -0.17374 0.17374 -0.12670 -0.12670 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03767 0.07805 -0.00589 -0.04849 2 R2 -0.55598 -0.35613 0.00000 0.00571 3 R3 -0.00020 -0.01137 -0.02864 0.01615 4 R4 -0.00072 -0.00456 0.00001 0.01667 5 R5 -0.05524 -0.05229 0.00000 0.01942 6 R6 -0.00272 0.01126 -0.00620 0.02398 7 R7 0.55749 0.68508 0.00000 0.03620 8 R8 -0.00764 -0.00175 0.00000 0.04486 9 R9 -0.00623 -0.00012 -0.00532 0.05113 10 R10 -0.05523 -0.05229 -0.00001 0.05605 11 R11 -0.00623 -0.00012 0.00560 0.05627 12 R12 -0.00764 -0.00175 0.00000 0.05892 13 R13 0.03768 0.07805 -0.00101 0.06475 14 R14 -0.00272 0.01126 0.00000 0.07486 15 R15 -0.00072 -0.00456 0.00000 0.07832 16 R16 -0.00020 -0.01138 -0.00002 0.07915 17 A1 0.13079 0.07044 0.00352 0.08096 18 A2 0.00554 -0.03611 0.00000 0.08219 19 A3 0.00168 0.00251 0.00154 0.08477 20 A4 -0.16917 0.07356 0.00007 0.08797 21 A5 -0.00344 0.05261 0.00000 0.09425 22 A6 -0.00448 0.01697 0.00000 0.13612 23 A7 -0.00562 0.00511 0.00363 0.14016 24 A8 -0.02983 -0.00611 0.00000 0.15412 25 A9 0.00604 0.01375 -0.00108 0.15580 26 A10 -0.08214 -0.12670 0.00000 0.18250 27 A11 0.02479 0.01823 0.00503 0.19534 28 A12 0.01864 0.02968 0.00186 0.25520 29 A13 -0.07403 -0.03815 -0.00036 0.34414 30 A14 -0.00164 0.00864 0.00000 0.34437 31 A15 0.01109 0.00683 0.00000 0.34437 32 A16 -0.08214 -0.12670 -0.00014 0.34440 33 A17 -0.00165 0.00864 0.00000 0.34441 34 A18 -0.07403 -0.03815 0.00000 0.34441 35 A19 0.01864 0.02968 -0.00025 0.34454 36 A20 0.02479 0.01822 0.00000 0.34597 37 A21 0.01109 0.00683 0.00055 0.35280 38 A22 -0.00563 0.00511 0.00000 0.38773 39 A23 0.00604 0.01375 0.00001 0.40805 40 A24 -0.02983 -0.00611 0.00391 0.40875 41 A25 0.13080 0.07043 -0.00065 0.45362 42 A26 -0.00344 0.05262 -0.00340 0.46763 43 A27 -0.16920 0.07356 0.000001000.00000 44 A28 0.00168 0.00251 0.000001000.00000 45 A29 0.00555 -0.03611 0.000001000.00000 46 A30 -0.00449 0.01697 0.000001000.00000 47 D1 -0.01017 -0.10472 0.000001000.00000 48 D2 -0.13429 -0.04860 0.000001000.00000 49 D3 0.10751 -0.23566 0.000001000.00000 50 D4 -0.01660 -0.17955 0.000001000.00000 51 D5 0.06829 0.00234 0.000001000.00000 52 D6 -0.05583 0.05846 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02370 0.02330 0.000001000.00000 55 D9 0.00995 0.04030 0.000001000.00000 56 D10 -0.00997 -0.04030 0.000001000.00000 57 D11 0.01374 -0.01700 0.000001000.00000 58 D12 -0.00001 0.00000 0.000001000.00000 59 D13 -0.02371 -0.02330 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01375 0.01699 0.000001000.00000 62 D16 -0.10145 0.00137 0.000001000.00000 63 D17 -0.23576 -0.12024 0.000001000.00000 64 D18 -0.05401 0.06142 0.000001000.00000 65 D19 0.02850 -0.05214 0.000001000.00000 66 D20 -0.10580 -0.17374 0.000001000.00000 67 D21 0.07594 0.00791 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01017 -0.01804 0.000001000.00000 70 D24 -0.01090 -0.02160 0.000001000.00000 71 D25 0.01091 0.02160 0.000001000.00000 72 D26 0.00074 0.00356 0.000001000.00000 73 D27 0.00001 0.00000 0.000001000.00000 74 D28 0.01017 0.01804 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00073 -0.00356 0.000001000.00000 77 D31 0.10147 -0.00137 0.000001000.00000 78 D32 -0.02851 0.05213 0.000001000.00000 79 D33 0.05402 -0.06142 0.000001000.00000 80 D34 -0.07596 -0.00792 0.000001000.00000 81 D35 0.23577 0.12024 0.000001000.00000 82 D36 0.10580 0.17374 0.000001000.00000 83 D37 0.01017 0.10472 0.000001000.00000 84 D38 -0.06830 -0.00235 0.000001000.00000 85 D39 -0.10755 0.23565 0.000001000.00000 86 D40 0.13430 0.04860 0.000001000.00000 87 D41 0.05583 -0.05846 0.000001000.00000 88 D42 0.01659 0.17954 0.000001000.00000 RFO step: Lambda0=7.042451834D-04 Lambda=-2.29833083D-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)= 0.05599201 RMS(Int)= 0.00353907 Iteration 2 RMS(Cart)= 0.00289494 RMS(Int)= 0.00141417 Iteration 3 RMS(Cart)= 0.00001104 RMS(Int)= 0.00141412 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00141412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57575 -0.00069 0.00000 0.00155 0.00151 2.57726 R2 4.65346 0.00099 0.00000 -0.13281 -0.13314 4.52032 R3 2.02486 -0.00118 0.00000 -0.00080 -0.00080 2.02405 R4 2.02977 -0.00027 0.00000 -0.00270 -0.00270 2.02707 R5 2.60429 0.00198 0.00000 0.01018 0.01023 2.61451 R6 2.03505 -0.00064 0.00000 0.00165 0.00165 2.03671 R7 4.64418 -0.01568 0.00000 -0.14768 -0.14735 4.49684 R8 2.02577 -0.00011 0.00000 -0.00061 -0.00061 2.02516 R9 2.02998 -0.00029 0.00000 -0.00114 -0.00114 2.02884 R10 2.60429 0.00198 0.00000 0.01018 0.01022 2.61452 R11 2.02998 -0.00029 0.00000 -0.00114 -0.00114 2.02884 R12 2.02577 -0.00011 0.00000 -0.00061 -0.00061 2.02516 R13 2.57575 -0.00069 0.00000 0.00155 0.00151 2.57726 R14 2.03505 -0.00064 0.00000 0.00165 0.00165 2.03671 R15 2.02977 -0.00027 0.00000 -0.00270 -0.00270 2.02707 R16 2.02486 -0.00118 0.00000 -0.00080 -0.00080 2.02405 A1 1.65564 0.00121 0.00000 0.03388 0.03391 1.68954 A2 2.14002 -0.00167 0.00000 -0.02416 -0.03108 2.10894 A3 2.11500 0.00046 0.00000 0.00466 0.00373 2.11873 A4 1.45484 0.01004 0.00000 0.13245 0.13432 1.58916 A5 1.67144 -0.00436 0.00000 -0.05208 -0.05177 1.61967 A6 2.02516 0.00063 0.00000 0.00982 0.00982 2.03498 A7 2.16504 -0.00061 0.00000 -0.00818 -0.00832 2.15673 A8 2.03836 0.00108 0.00000 0.00949 0.00961 2.04797 A9 2.04788 -0.00058 0.00000 -0.00225 -0.00227 2.04561 A10 1.65650 0.00432 0.00000 0.03608 0.03587 1.69237 A11 2.10794 -0.00023 0.00000 -0.00086 -0.00075 2.10719 A12 2.09298 -0.00024 0.00000 0.00068 0.00097 2.09395 A13 1.73960 -0.00044 0.00000 -0.01513 -0.01525 1.72435 A14 1.61589 -0.00314 0.00000 -0.02802 -0.02784 1.58805 A15 2.03067 0.00015 0.00000 0.00204 0.00165 2.03232 A16 1.65650 0.00432 0.00000 0.03608 0.03587 1.69238 A17 1.61588 -0.00314 0.00000 -0.02801 -0.02784 1.58805 A18 1.73960 -0.00044 0.00000 -0.01513 -0.01525 1.72435 A19 2.09298 -0.00024 0.00000 0.00068 0.00097 2.09395 A20 2.10795 -0.00023 0.00000 -0.00087 -0.00076 2.10719 A21 2.03067 0.00015 0.00000 0.00204 0.00165 2.03233 A22 2.16504 -0.00061 0.00000 -0.00818 -0.00832 2.15672 A23 2.04788 -0.00058 0.00000 -0.00225 -0.00227 2.04561 A24 2.03836 0.00108 0.00000 0.00949 0.00961 2.04797 A25 1.65566 0.00121 0.00000 0.03387 0.03390 1.68956 A26 1.67141 -0.00436 0.00000 -0.05208 -0.05176 1.61965 A27 1.45487 0.01004 0.00000 0.13244 0.13431 1.58918 A28 2.11500 0.00046 0.00000 0.00465 0.00373 2.11873 A29 2.14001 -0.00167 0.00000 -0.02415 -0.03108 2.10894 A30 2.02516 0.00063 0.00000 0.00982 0.00982 2.03498 D1 -1.40895 0.00601 0.00000 0.06618 0.06588 -1.34307 D2 1.45611 0.00547 0.00000 0.06204 0.06160 1.51771 D3 -2.89622 -0.00663 0.00000 -0.11187 -0.11054 -3.00676 D4 -0.03116 -0.00717 0.00000 -0.11601 -0.11482 -0.14598 D5 0.33199 0.00170 0.00000 0.02668 0.02655 0.35855 D6 -3.08614 0.00115 0.00000 0.02255 0.02227 -3.06386 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 2.13039 -0.00004 0.00000 0.00206 0.00029 2.13068 D9 -2.13490 0.00151 0.00000 0.02360 0.01907 -2.11583 D10 2.13493 -0.00151 0.00000 -0.02361 -0.01908 2.11585 D11 -2.01787 -0.00155 0.00000 -0.02155 -0.01879 -2.03666 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D13 -2.13038 0.00004 0.00000 -0.00206 -0.00029 -2.13067 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 2.01790 0.00155 0.00000 0.02154 0.01878 2.03668 D16 1.40939 -0.00438 0.00000 -0.06502 -0.06485 1.34454 D17 -3.05297 -0.00221 0.00000 -0.06024 -0.06023 -3.11320 D18 -0.26323 -0.00323 0.00000 -0.05373 -0.05369 -0.31691 D19 -1.45428 -0.00408 0.00000 -0.06256 -0.06231 -1.51659 D20 0.36654 -0.00191 0.00000 -0.05778 -0.05769 0.30885 D21 -3.12690 -0.00293 0.00000 -0.05127 -0.05114 3.10514 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 -2.10017 0.00019 0.00000 -0.00086 -0.00060 -2.10077 D24 2.13605 0.00077 0.00000 0.00518 0.00505 2.14109 D25 -2.13603 -0.00077 0.00000 -0.00518 -0.00505 -2.14108 D26 2.04699 -0.00058 0.00000 -0.00604 -0.00565 2.04133 D27 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D28 2.10018 -0.00019 0.00000 0.00086 0.00060 2.10078 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.04696 0.00058 0.00000 0.00603 0.00565 -2.04131 D31 -1.40937 0.00438 0.00000 0.06501 0.06484 -1.34453 D32 1.45430 0.00408 0.00000 0.06256 0.06230 1.51660 D33 0.26324 0.00323 0.00000 0.05373 0.05369 0.31692 D34 3.12690 0.00293 0.00000 0.05127 0.05114 -3.10514 D35 3.05299 0.00221 0.00000 0.06023 0.06022 3.11322 D36 -0.36653 0.00191 0.00000 0.05777 0.05768 -0.30884 D37 1.40892 -0.00601 0.00000 -0.06618 -0.06587 1.34305 D38 -0.33200 -0.00170 0.00000 -0.02668 -0.02655 -0.35855 D39 2.89624 0.00663 0.00000 0.11186 0.11053 3.00676 D40 -1.45613 -0.00547 0.00000 -0.06204 -0.06160 -1.51773 D41 3.08613 -0.00115 0.00000 -0.02255 -0.02227 3.06386 D42 0.03119 0.00717 0.00000 0.11599 0.11480 0.14599 Item Value Threshold Converged? Maximum Force 0.015676 0.000450 NO RMS Force 0.003437 0.000300 NO Maximum Displacement 0.161187 0.001800 NO RMS Displacement 0.056091 0.001200 NO Predicted change in Energy=-1.154450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085626 5.286639 -1.814446 2 6 0 0.925946 4.800961 -0.550072 3 6 0 0.002271 3.826678 -0.215729 4 6 0 1.215139 1.970543 -1.079632 5 6 0 2.309858 2.683068 -1.535797 6 6 0 2.304837 3.420815 -2.682849 7 1 0 1.893423 5.949352 -2.050019 8 1 0 1.714080 4.996653 0.158559 9 1 0 3.106355 2.865952 -0.833121 10 1 0 1.584708 3.243833 -3.457918 11 1 0 3.132701 4.052822 -2.932706 12 1 0 0.312084 5.191386 -2.551468 13 1 0 -0.102549 3.496341 0.798355 14 1 0 -0.820363 3.619097 -0.873627 15 1 0 0.411390 1.734072 -1.750985 16 1 0 1.277396 1.384496 -0.184563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363827 0.000000 3 C 2.420958 1.383542 0.000000 4 C 3.399002 2.894017 2.379625 0.000000 5 C 2.890497 2.715206 2.894026 1.383542 0.000000 6 C 2.392049 2.890482 3.399003 2.420958 1.363827 7 H 1.071083 2.122418 3.383315 4.151221 3.332635 8 H 2.090884 1.077779 2.106947 3.307476 2.928902 9 H 3.302434 2.928919 3.307493 2.106947 1.077779 10 H 2.668921 3.363657 3.654532 2.722883 2.129518 11 H 2.638811 3.332630 4.151228 3.383314 2.122416 12 H 1.072680 2.129517 2.722882 3.654536 3.363681 13 H 3.382847 2.139647 1.071670 2.755213 3.453895 14 H 2.701598 2.133327 1.073613 2.627439 3.333603 15 H 3.616539 3.333582 2.627431 1.073613 2.133326 16 H 4.233204 3.453889 2.755208 1.071670 2.139650 6 7 8 9 10 6 C 0.000000 7 H 2.638793 0.000000 8 H 3.302401 2.411973 0.000000 9 H 2.090884 3.529787 2.731619 0.000000 10 H 1.072679 3.065504 4.020947 3.057411 0.000000 11 H 1.071083 2.431413 3.529761 2.411972 1.823896 12 H 2.668941 1.823896 3.057410 4.020984 2.496836 13 H 4.233202 4.256102 2.441396 3.654610 4.585461 14 H 3.616556 3.765451 3.063735 3.998498 3.550176 15 H 2.701595 4.478217 3.998474 3.063734 2.563137 16 H 3.382849 4.969640 3.654600 2.441399 3.777093 11 12 13 14 15 11 H 0.000000 12 H 3.065543 0.000000 13 H 4.969641 3.777090 0.000000 14 H 4.478241 2.563138 1.823692 0.000000 15 H 3.765448 3.550163 3.141475 2.416670 0.000000 16 H 4.256103 4.585464 2.707446 3.141472 1.823692 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 -1.196027 1.205407 -0.195951 2 6 0 -1.357597 0.007673 0.435992 3 6 0 -1.189815 -1.215532 -0.188353 4 6 0 1.189810 -1.215532 -0.188365 5 6 0 1.357608 0.007668 0.435985 6 6 0 1.196022 1.205406 -0.195948 7 1 0 -1.215699 2.123788 0.354875 8 1 0 -1.365792 0.013774 1.513723 9 1 0 1.365827 0.013762 1.513716 10 1 0 1.248406 1.285036 -1.264384 11 1 0 1.215714 2.123782 0.354885 12 1 0 -1.248430 1.285029 -1.264387 13 1 0 -1.353726 -2.130066 0.345723 14 1 0 -1.208348 -1.277793 -1.260000 15 1 0 1.208322 -1.277784 -1.260012 16 1 0 1.353720 -2.130072 0.345701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4701285 3.4397151 2.2536486 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0826679965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000414 0.000001 0.000004 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724407. 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. SCF Done: E(RHF) = -231.591265379 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 0.010296624 -0.010702345 -0.005032215 2 6 -0.008818329 0.003139674 0.004033642 3 6 0.014129058 -0.012267531 -0.007898590 4 6 -0.005889773 0.018367972 0.006359817 5 6 -0.000248218 -0.009976204 -0.002070780 6 6 -0.005424881 0.013356538 0.006165499 7 1 -0.003313526 0.005123333 0.001373816 8 1 -0.003100212 0.002226938 0.000686905 9 1 0.000535561 -0.003336905 -0.001902677 10 1 -0.000323255 -0.000445302 0.000115570 11 1 0.002989676 -0.004523029 -0.003116107 12 1 -0.000466386 -0.000226101 0.000217472 13 1 0.000012500 -0.000425675 0.000038254 14 1 -0.001419260 0.001929639 0.001367052 15 1 0.001358277 -0.002321326 -0.000611312 16 1 -0.000317857 0.000080323 0.000273654 ------------------------------------------------------------------- Cartesian Forces: Max 0.018367972 RMS 0.005861305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012433681 RMS 0.002426383 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04602 0.00576 0.01577 0.01621 0.01938 Eigenvalues --- 0.02413 0.03683 0.04846 0.05428 0.05620 Eigenvalues --- 0.05676 0.05982 0.06470 0.07277 0.07998 Eigenvalues --- 0.08016 0.08176 0.08240 0.08335 0.08963 Eigenvalues --- 0.09003 0.14138 0.14140 0.15396 0.15599 Eigenvalues --- 0.18481 0.19393 0.25319 0.34417 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34454 Eigenvalues --- 0.34597 0.35322 0.38740 0.40748 0.40986 Eigenvalues --- 0.45338 0.468301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D20 1 0.73649 -0.32620 -0.20534 0.20534 -0.15926 D36 D4 D42 A10 A16 1 0.15925 -0.14747 0.14746 -0.13704 -0.13704 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03675 0.07968 -0.00868 -0.04602 2 R2 -0.57183 -0.32620 0.00000 0.00576 3 R3 -0.00036 -0.01111 -0.01869 0.01577 4 R4 -0.00106 -0.00375 0.00000 0.01621 5 R5 -0.05352 -0.05798 0.00000 0.01938 6 R6 -0.00263 0.01029 -0.00365 0.02413 7 R7 0.54571 0.73649 0.00000 0.03683 8 R8 -0.00780 -0.00154 0.00000 0.04846 9 R9 -0.00643 0.00009 -0.00206 0.05428 10 R10 -0.05352 -0.05798 -0.00353 0.05620 11 R11 -0.00643 0.00009 0.00000 0.05676 12 R12 -0.00780 -0.00154 0.00000 0.05982 13 R13 0.03675 0.07968 -0.00088 0.06470 14 R14 -0.00263 0.01029 0.00000 0.07277 15 R15 -0.00106 -0.00375 0.00000 0.07998 16 R16 -0.00036 -0.01111 -0.00039 0.08016 17 A1 0.13501 0.06222 0.00000 0.08176 18 A2 -0.00582 -0.03711 0.00096 0.08240 19 A3 0.00867 -0.00608 -0.00105 0.08335 20 A4 -0.15180 0.04327 -0.00044 0.08963 21 A5 -0.00996 0.06724 0.00000 0.09003 22 A6 0.00126 0.00576 0.00018 0.14138 23 A7 -0.00497 0.00642 0.00000 0.14140 24 A8 -0.03011 -0.00808 0.00000 0.15396 25 A9 0.00499 0.01498 0.00058 0.15599 26 A10 -0.07799 -0.13704 0.00000 0.18481 27 A11 0.02550 0.01876 0.00180 0.19393 28 A12 0.01863 0.02890 0.00068 0.25319 29 A13 -0.07509 -0.03371 0.00034 0.34417 30 A14 -0.00597 0.01617 0.00000 0.34437 31 A15 0.00976 0.00578 0.00000 0.34437 32 A16 -0.07799 -0.13704 -0.00020 0.34441 33 A17 -0.00597 0.01616 0.00000 0.34441 34 A18 -0.07510 -0.03371 0.00000 0.34441 35 A19 0.01863 0.02889 -0.00007 0.34454 36 A20 0.02550 0.01876 0.00000 0.34597 37 A21 0.00975 0.00578 -0.00206 0.35322 38 A22 -0.00497 0.00642 0.00000 0.38740 39 A23 0.00499 0.01498 0.00000 0.40748 40 A24 -0.03011 -0.00808 -0.00234 0.40986 41 A25 0.13502 0.06222 0.00115 0.45338 42 A26 -0.00996 0.06724 -0.00669 0.46830 43 A27 -0.15183 0.04327 0.000001000.00000 44 A28 0.00867 -0.00608 0.000001000.00000 45 A29 -0.00581 -0.03711 0.000001000.00000 46 A30 0.00126 0.00576 0.000001000.00000 47 D1 -0.00171 -0.12290 0.000001000.00000 48 D2 -0.12686 -0.06502 0.000001000.00000 49 D3 0.09565 -0.20534 0.000001000.00000 50 D4 -0.02949 -0.14747 0.000001000.00000 51 D5 0.07342 -0.00493 0.000001000.00000 52 D6 -0.05173 0.05295 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02498 0.01360 0.000001000.00000 55 D9 0.01608 0.02518 0.000001000.00000 56 D10 -0.01609 -0.02518 0.000001000.00000 57 D11 0.00889 -0.01158 0.000001000.00000 58 D12 -0.00001 0.00000 0.000001000.00000 59 D13 -0.02499 -0.01360 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00891 0.01158 0.000001000.00000 62 D16 -0.10965 0.01874 0.000001000.00000 63 D17 -0.24275 -0.10488 0.000001000.00000 64 D18 -0.05990 0.07570 0.000001000.00000 65 D19 0.02056 -0.03563 0.000001000.00000 66 D20 -0.11254 -0.15926 0.000001000.00000 67 D21 0.07030 0.02132 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01079 -0.01913 0.000001000.00000 70 D24 -0.01226 -0.02465 0.000001000.00000 71 D25 0.01226 0.02465 0.000001000.00000 72 D26 0.00147 0.00552 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01080 0.01913 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00146 -0.00552 0.000001000.00000 77 D31 0.10966 -0.01875 0.000001000.00000 78 D32 -0.02057 0.03563 0.000001000.00000 79 D33 0.05991 -0.07570 0.000001000.00000 80 D34 -0.07031 -0.02132 0.000001000.00000 81 D35 0.24276 0.10488 0.000001000.00000 82 D36 0.11254 0.15925 0.000001000.00000 83 D37 0.00171 0.12290 0.000001000.00000 84 D38 -0.07343 0.00492 0.000001000.00000 85 D39 -0.09569 0.20534 0.000001000.00000 86 D40 0.12687 0.06502 0.000001000.00000 87 D41 0.05174 -0.05295 0.000001000.00000 88 D42 0.02948 0.14746 0.000001000.00000 RFO step: Lambda0=1.581744858D-03 Lambda=-1.29477186D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.04658800 RMS(Int)= 0.00339326 Iteration 2 RMS(Cart)= 0.00303906 RMS(Int)= 0.00148135 Iteration 3 RMS(Cart)= 0.00000664 RMS(Int)= 0.00148133 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57726 0.00166 0.00000 0.02185 0.02181 2.59907 R2 4.52032 -0.00193 0.00000 -0.21280 -0.21300 4.30731 R3 2.02405 0.00037 0.00000 -0.00074 -0.00074 2.02331 R4 2.02707 0.00021 0.00000 -0.00100 -0.00100 2.02607 R5 2.61451 -0.00399 0.00000 -0.01960 -0.01957 2.59494 R6 2.03671 -0.00141 0.00000 -0.00166 -0.00166 2.03504 R7 4.49684 -0.01243 0.00000 -0.05784 -0.05764 4.43920 R8 2.02516 0.00017 0.00000 0.00025 0.00025 2.02541 R9 2.02884 -0.00012 0.00000 -0.00085 -0.00085 2.02799 R10 2.61452 -0.00399 0.00000 -0.01960 -0.01957 2.59494 R11 2.02884 -0.00012 0.00000 -0.00085 -0.00085 2.02799 R12 2.02516 0.00017 0.00000 0.00025 0.00025 2.02541 R13 2.57726 0.00166 0.00000 0.02185 0.02181 2.59907 R14 2.03671 -0.00141 0.00000 -0.00166 -0.00166 2.03504 R15 2.02707 0.00021 0.00000 -0.00100 -0.00100 2.02607 R16 2.02405 0.00037 0.00000 -0.00074 -0.00074 2.02331 A1 1.68954 0.00109 0.00000 0.04956 0.04920 1.73875 A2 2.10894 -0.00008 0.00000 -0.00950 -0.01726 2.09168 A3 2.11873 -0.00060 0.00000 -0.01584 -0.01716 2.10157 A4 1.58916 0.00561 0.00000 0.12038 0.12050 1.70966 A5 1.61967 -0.00294 0.00000 -0.03375 -0.03310 1.58657 A6 2.03498 -0.00012 0.00000 -0.00403 -0.00564 2.02934 A7 2.15673 -0.00053 0.00000 -0.00892 -0.00893 2.14779 A8 2.04797 0.00034 0.00000 0.00541 0.00548 2.05345 A9 2.04561 -0.00005 0.00000 0.00210 0.00203 2.04764 A10 1.69237 0.00336 0.00000 0.02092 0.02093 1.71329 A11 2.10719 -0.00036 0.00000 -0.00137 -0.00135 2.10584 A12 2.09395 -0.00035 0.00000 0.00131 0.00134 2.09530 A13 1.72435 0.00042 0.00000 -0.00790 -0.00811 1.71624 A14 1.58805 -0.00165 0.00000 -0.00960 -0.00943 1.57863 A15 2.03232 -0.00005 0.00000 -0.00137 -0.00144 2.03089 A16 1.69238 0.00336 0.00000 0.02092 0.02092 1.71330 A17 1.58805 -0.00165 0.00000 -0.00960 -0.00942 1.57862 A18 1.72435 0.00042 0.00000 -0.00789 -0.00811 1.71624 A19 2.09395 -0.00035 0.00000 0.00131 0.00134 2.09530 A20 2.10719 -0.00036 0.00000 -0.00137 -0.00135 2.10584 A21 2.03233 -0.00005 0.00000 -0.00137 -0.00144 2.03089 A22 2.15672 -0.00053 0.00000 -0.00892 -0.00893 2.14779 A23 2.04561 -0.00005 0.00000 0.00210 0.00203 2.04764 A24 2.04797 0.00034 0.00000 0.00541 0.00548 2.05345 A25 1.68956 0.00109 0.00000 0.04955 0.04920 1.73875 A26 1.61965 -0.00294 0.00000 -0.03374 -0.03309 1.58656 A27 1.58918 0.00561 0.00000 0.12037 0.12049 1.70967 A28 2.11873 -0.00060 0.00000 -0.01584 -0.01716 2.10157 A29 2.10894 -0.00008 0.00000 -0.00950 -0.01726 2.09168 A30 2.03498 -0.00012 0.00000 -0.00403 -0.00565 2.02933 D1 -1.34307 0.00477 0.00000 0.05844 0.05838 -1.28469 D2 1.51771 0.00377 0.00000 0.05302 0.05295 1.57065 D3 -3.00676 -0.00249 0.00000 -0.11194 -0.11085 -3.11761 D4 -0.14598 -0.00348 0.00000 -0.11736 -0.11629 -0.26227 D5 0.35855 0.00184 0.00000 0.04642 0.04591 0.40446 D6 -3.06386 0.00084 0.00000 0.04100 0.04047 -3.02339 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 2.13068 -0.00097 0.00000 -0.01532 -0.01751 2.11317 D9 -2.11583 -0.00086 0.00000 -0.01318 -0.01751 -2.13335 D10 2.11585 0.00086 0.00000 0.01317 0.01751 2.13336 D11 -2.03666 -0.00011 0.00000 -0.00214 0.00000 -2.03666 D12 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D13 -2.13067 0.00097 0.00000 0.01531 0.01751 -2.11316 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 2.03668 0.00011 0.00000 0.00213 0.00000 2.03667 D16 1.34454 -0.00358 0.00000 -0.07341 -0.07307 1.27147 D17 -3.11320 -0.00101 0.00000 -0.06973 -0.06962 3.10036 D18 -0.31691 -0.00359 0.00000 -0.07478 -0.07469 -0.39160 D19 -1.51659 -0.00265 0.00000 -0.06849 -0.06818 -1.58476 D20 0.30885 -0.00007 0.00000 -0.06481 -0.06472 0.24413 D21 3.10514 -0.00265 0.00000 -0.06986 -0.06979 3.03535 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10077 0.00030 0.00000 -0.00178 -0.00178 -2.10255 D24 2.14109 0.00061 0.00000 0.00213 0.00206 2.14316 D25 -2.14108 -0.00061 0.00000 -0.00214 -0.00207 -2.14314 D26 2.04133 -0.00031 0.00000 -0.00392 -0.00384 2.03749 D27 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D28 2.10078 -0.00030 0.00000 0.00178 0.00178 2.10256 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.04131 0.00031 0.00000 0.00391 0.00384 -2.03748 D31 -1.34453 0.00358 0.00000 0.07340 0.07307 -1.27146 D32 1.51660 0.00265 0.00000 0.06849 0.06817 1.58477 D33 0.31692 0.00359 0.00000 0.07477 0.07469 0.39161 D34 -3.10514 0.00265 0.00000 0.06986 0.06979 -3.03535 D35 3.11322 0.00101 0.00000 0.06972 0.06961 -3.10035 D36 -0.30884 0.00007 0.00000 0.06480 0.06472 -0.24413 D37 1.34305 -0.00477 0.00000 -0.05843 -0.05837 1.28467 D38 -0.35855 -0.00184 0.00000 -0.04642 -0.04591 -0.40446 D39 3.00676 0.00249 0.00000 0.11193 0.11085 3.11761 D40 -1.51773 -0.00377 0.00000 -0.05301 -0.05294 -1.57067 D41 3.06386 -0.00084 0.00000 -0.04100 -0.04047 3.02338 D42 0.14599 0.00348 0.00000 0.11735 0.11628 0.26227 Item Value Threshold Converged? Maximum Force 0.012434 0.000450 NO RMS Force 0.002426 0.000300 NO Maximum Displacement 0.143060 0.001800 NO RMS Displacement 0.046409 0.001200 NO Predicted change in Energy=-6.451105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119924 5.245445 -1.833031 2 6 0 0.915043 4.807105 -0.545582 3 6 0 0.015940 3.820125 -0.224462 4 6 0 1.213261 1.987780 -1.077293 5 6 0 2.311163 2.670526 -1.540006 6 6 0 2.281682 3.467541 -2.660517 7 1 0 1.850497 6.003522 -2.027875 8 1 0 1.659013 5.056972 0.191837 9 1 0 3.140170 2.790248 -0.863157 10 1 0 1.538367 3.312452 -3.417444 11 1 0 3.163337 3.994406 -2.962970 12 1 0 0.359370 5.116731 -2.577677 13 1 0 -0.085883 3.481777 0.787423 14 1 0 -0.802325 3.603214 -0.884067 15 1 0 0.403563 1.757768 -1.743002 16 1 0 1.269779 1.407098 -0.178198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375371 0.000000 3 C 2.416157 1.373184 0.000000 4 C 3.345480 2.884483 2.349124 0.000000 5 C 2.852213 2.739160 2.884490 1.373184 0.000000 6 C 2.279333 2.852207 3.345484 2.416157 1.375371 7 H 1.070692 2.122188 3.374185 4.175627 3.399866 8 H 2.103860 1.076899 2.098282 3.351018 3.019884 9 H 3.324160 3.019893 3.351029 2.098282 1.076899 10 H 2.534151 3.296985 3.573604 2.708645 2.129332 11 H 2.649037 3.399863 4.175632 3.374184 2.122188 12 H 1.072151 2.129331 2.708644 3.573600 3.296994 13 H 3.381017 2.129612 1.071801 2.719736 3.438151 14 H 2.700463 2.124448 1.073166 2.590280 3.315715 15 H 3.561625 3.315702 2.590275 1.073166 2.124447 16 H 4.182564 3.438148 2.719734 1.071801 2.129613 6 7 8 9 10 6 C 0.000000 7 H 2.649029 0.000000 8 H 3.324143 2.420691 0.000000 9 H 2.103861 3.653075 2.906007 0.000000 10 H 1.072151 3.044697 4.010587 3.059878 0.000000 11 H 1.070691 2.575752 3.653059 2.420691 1.819927 12 H 2.534161 1.819928 3.059877 4.010604 2.313150 13 H 4.182565 4.246724 2.425000 3.689180 4.510849 14 H 3.561640 3.755960 3.054368 4.025496 3.461413 15 H 2.700460 4.494574 4.025481 3.054368 2.551192 16 H 3.381018 4.988553 3.689175 2.425003 3.767656 11 12 13 14 15 11 H 0.000000 12 H 3.044715 0.000000 13 H 4.988553 3.767654 0.000000 14 H 4.494590 2.551193 1.822612 0.000000 15 H 3.755958 3.461396 3.100776 2.365925 0.000000 16 H 4.246726 4.510845 2.659800 3.100773 1.822612 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 -1.139662 1.207205 -0.189223 2 6 0 -1.369577 0.001312 0.430943 3 6 0 -1.174570 -1.208700 -0.188313 4 6 0 1.174555 -1.208709 -0.188321 5 6 0 1.369583 0.001298 0.430939 6 6 0 1.139671 1.207196 -0.189219 7 1 0 -1.287864 2.120373 0.349795 8 1 0 -1.452994 -0.000687 1.504604 9 1 0 1.453013 -0.000706 1.504599 10 1 0 1.156576 1.279362 -1.258805 11 1 0 1.287888 2.120360 0.349801 12 1 0 -1.156574 1.279365 -1.258809 13 1 0 -1.329911 -2.126139 0.343601 14 1 0 -1.182976 -1.271691 -1.259596 15 1 0 1.182949 -1.271693 -1.259604 16 1 0 1.329890 -2.126153 0.343586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4972821 3.5197625 2.2893400 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1605331579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001308 0.000001 0.000002 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724573. 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. SCF Done: E(RHF) = -231.597907997 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0019 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 0.012427105 -0.012019311 -0.007355030 2 6 -0.010769015 -0.000471975 0.007002494 3 6 0.009183869 -0.002424941 -0.003800006 4 6 0.001077526 0.009979994 0.001973655 5 6 -0.002957770 -0.012425531 0.001438594 6 6 -0.006308889 0.016652228 0.005989379 7 1 -0.000434723 0.002195589 -0.001189857 8 1 -0.001471940 0.001839182 -0.000215353 9 1 0.000675496 -0.001447182 -0.001744806 10 1 0.000759826 -0.002074693 -0.001288440 11 1 0.001096586 -0.000147612 -0.002280410 12 1 -0.001761283 0.001783679 0.000507184 13 1 -0.000547380 -0.000205798 0.000202696 14 1 -0.000445665 -0.000154825 0.000445700 15 1 -0.000172316 -0.000573313 0.000251064 16 1 -0.000351427 -0.000505491 0.000063137 ------------------------------------------------------------------- Cartesian Forces: Max 0.016652228 RMS 0.005172963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008293944 RMS 0.001840654 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04998 0.00578 0.01352 0.01557 0.01934 Eigenvalues --- 0.02416 0.03768 0.05087 0.05539 0.05766 Eigenvalues --- 0.05861 0.06160 0.06422 0.06952 0.07978 Eigenvalues --- 0.08053 0.08149 0.08155 0.08456 0.08797 Eigenvalues --- 0.09074 0.14234 0.14685 0.15371 0.15605 Eigenvalues --- 0.18709 0.19220 0.25122 0.34417 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34454 Eigenvalues --- 0.34597 0.35313 0.38709 0.40682 0.40909 Eigenvalues --- 0.45263 0.467591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D20 1 0.70207 -0.38453 -0.20802 0.20802 -0.16317 D36 D4 D42 A10 A16 1 0.16316 -0.15678 0.15678 -0.12708 -0.12708 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03781 0.08941 0.00192 -0.04998 2 R2 -0.58407 -0.38453 0.00000 0.00578 3 R3 0.00008 -0.01096 -0.01329 0.01352 4 R4 -0.00067 -0.00252 0.00000 0.01557 5 R5 -0.05296 -0.06559 0.00000 0.01934 6 R6 -0.00242 0.00907 -0.00147 0.02416 7 R7 0.53821 0.70207 0.00000 0.03768 8 R8 -0.00721 -0.00101 0.00000 0.05087 9 R9 -0.00599 0.00022 -0.00203 0.05539 10 R10 -0.05295 -0.06559 -0.00083 0.05766 11 R11 -0.00599 0.00022 0.00000 0.05861 12 R12 -0.00721 -0.00101 0.00000 0.06160 13 R13 0.03781 0.08941 0.00037 0.06422 14 R14 -0.00242 0.00907 0.00000 0.06952 15 R15 -0.00067 -0.00252 0.00000 0.07978 16 R16 0.00008 -0.01096 0.00034 0.08053 17 A1 0.13461 0.07517 -0.00023 0.08149 18 A2 -0.01568 -0.04255 0.00000 0.08155 19 A3 0.01140 -0.02214 0.00183 0.08456 20 A4 -0.14216 0.05967 0.00000 0.08797 21 A5 -0.00546 0.06558 -0.00106 0.09074 22 A6 0.00741 -0.00895 -0.00422 0.14234 23 A7 -0.00636 0.00409 0.00000 0.14685 24 A8 -0.03037 -0.00848 0.00000 0.15371 25 A9 0.00549 0.01634 0.00306 0.15605 26 A10 -0.07877 -0.12708 0.00000 0.18709 27 A11 0.02561 0.01902 -0.00114 0.19220 28 A12 0.01912 0.02910 0.00000 0.25122 29 A13 -0.07543 -0.03014 0.00100 0.34417 30 A14 -0.00060 0.00905 0.00000 0.34437 31 A15 0.00852 0.00373 0.00000 0.34437 32 A16 -0.07877 -0.12708 -0.00017 0.34441 33 A17 -0.00060 0.00904 0.00000 0.34441 34 A18 -0.07544 -0.03014 0.00000 0.34441 35 A19 0.01912 0.02910 -0.00007 0.34454 36 A20 0.02561 0.01902 0.00000 0.34597 37 A21 0.00852 0.00373 -0.00299 0.35313 38 A22 -0.00636 0.00409 0.00000 0.38709 39 A23 0.00549 0.01634 0.00001 0.40682 40 A24 -0.03037 -0.00848 -0.00457 0.40909 41 A25 0.13462 0.07517 0.00510 0.45263 42 A26 -0.00546 0.06558 -0.00456 0.46759 43 A27 -0.14219 0.05967 0.000001000.00000 44 A28 0.01140 -0.02214 0.000001000.00000 45 A29 -0.01567 -0.04255 0.000001000.00000 46 A30 0.00740 -0.00895 0.000001000.00000 47 D1 -0.00266 -0.10242 0.000001000.00000 48 D2 -0.12929 -0.05118 0.000001000.00000 49 D3 0.08687 -0.20802 0.000001000.00000 50 D4 -0.03976 -0.15678 0.000001000.00000 51 D5 0.07590 0.01586 0.000001000.00000 52 D6 -0.05073 0.06710 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02674 0.00005 0.000001000.00000 55 D9 0.02085 0.00701 0.000001000.00000 56 D10 -0.02086 -0.00701 0.000001000.00000 57 D11 0.00589 -0.00696 0.000001000.00000 58 D12 -0.00001 0.00000 0.000001000.00000 59 D13 -0.02675 -0.00005 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00590 0.00696 0.000001000.00000 62 D16 -0.10804 -0.00274 0.000001000.00000 63 D17 -0.24216 -0.11587 0.000001000.00000 64 D18 -0.06431 0.05643 0.000001000.00000 65 D19 0.02367 -0.05003 0.000001000.00000 66 D20 -0.11045 -0.16317 0.000001000.00000 67 D21 0.06741 0.00913 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01193 -0.01919 0.000001000.00000 70 D24 -0.01424 -0.02201 0.000001000.00000 71 D25 0.01425 0.02200 0.000001000.00000 72 D26 0.00231 0.00281 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01194 0.01919 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00230 -0.00281 0.000001000.00000 77 D31 0.10805 0.00274 0.000001000.00000 78 D32 -0.02368 0.05003 0.000001000.00000 79 D33 0.06431 -0.05643 0.000001000.00000 80 D34 -0.06742 -0.00914 0.000001000.00000 81 D35 0.24218 0.11587 0.000001000.00000 82 D36 0.11044 0.16316 0.000001000.00000 83 D37 0.00266 0.10242 0.000001000.00000 84 D38 -0.07591 -0.01586 0.000001000.00000 85 D39 -0.08691 0.20802 0.000001000.00000 86 D40 0.12931 0.05118 0.000001000.00000 87 D41 0.05074 -0.06710 0.000001000.00000 88 D42 0.03974 0.15678 0.000001000.00000 RFO step: Lambda0=7.394458602D-05 Lambda=-8.55105741D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.04466754 RMS(Int)= 0.00178694 Iteration 2 RMS(Cart)= 0.00191940 RMS(Int)= 0.00080464 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00080464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59907 0.00510 0.00000 0.02100 0.02099 2.62007 R2 4.30731 -0.00829 0.00000 -0.17981 -0.17984 4.12747 R3 2.02331 0.00147 0.00000 0.00031 0.00031 2.02362 R4 2.02607 0.00068 0.00000 0.00273 0.00273 2.02881 R5 2.59494 -0.00464 0.00000 -0.01704 -0.01703 2.57791 R6 2.03504 -0.00074 0.00000 -0.00401 -0.00401 2.03103 R7 4.43920 -0.00383 0.00000 -0.18150 -0.18148 4.25772 R8 2.02541 0.00031 0.00000 0.00140 0.00140 2.02681 R9 2.02799 0.00010 0.00000 0.00002 0.00002 2.02801 R10 2.59494 -0.00464 0.00000 -0.01704 -0.01703 2.57791 R11 2.02799 0.00010 0.00000 0.00002 0.00002 2.02801 R12 2.02541 0.00031 0.00000 0.00140 0.00140 2.02681 R13 2.59907 0.00510 0.00000 0.02100 0.02099 2.62007 R14 2.03504 -0.00074 0.00000 -0.00401 -0.00401 2.03103 R15 2.02607 0.00068 0.00000 0.00273 0.00273 2.02881 R16 2.02331 0.00147 0.00000 0.00031 0.00031 2.02362 A1 1.73875 0.00166 0.00000 0.04264 0.04194 1.78069 A2 2.09168 0.00056 0.00000 0.01011 0.00603 2.09771 A3 2.10157 -0.00109 0.00000 -0.02864 -0.02937 2.07220 A4 1.70966 0.00137 0.00000 0.06973 0.06862 1.77828 A5 1.58657 -0.00058 0.00000 -0.01371 -0.01291 1.57366 A6 2.02934 -0.00042 0.00000 -0.01900 -0.02000 2.00933 A7 2.14779 -0.00029 0.00000 -0.00852 -0.00862 2.13917 A8 2.05345 -0.00053 0.00000 -0.00031 -0.00043 2.05301 A9 2.04764 0.00052 0.00000 0.00181 0.00166 2.04929 A10 1.71329 0.00138 0.00000 0.04518 0.04510 1.75840 A11 2.10584 -0.00007 0.00000 -0.00171 -0.00258 2.10326 A12 2.09530 0.00012 0.00000 -0.00300 -0.00286 2.09244 A13 1.71624 0.00095 0.00000 0.01345 0.01320 1.72944 A14 1.57863 -0.00182 0.00000 -0.02433 -0.02421 1.55442 A15 2.03089 -0.00025 0.00000 -0.00776 -0.00780 2.02309 A16 1.71330 0.00138 0.00000 0.04517 0.04510 1.75840 A17 1.57862 -0.00182 0.00000 -0.02433 -0.02421 1.55441 A18 1.71624 0.00095 0.00000 0.01345 0.01320 1.72944 A19 2.09530 0.00012 0.00000 -0.00300 -0.00286 2.09244 A20 2.10584 -0.00007 0.00000 -0.00171 -0.00258 2.10326 A21 2.03089 -0.00025 0.00000 -0.00776 -0.00780 2.02309 A22 2.14779 -0.00029 0.00000 -0.00852 -0.00862 2.13917 A23 2.04764 0.00052 0.00000 0.00180 0.00166 2.04929 A24 2.05345 -0.00053 0.00000 -0.00030 -0.00043 2.05301 A25 1.73875 0.00166 0.00000 0.04264 0.04194 1.78069 A26 1.58656 -0.00058 0.00000 -0.01370 -0.01290 1.57366 A27 1.70967 0.00137 0.00000 0.06972 0.06861 1.77828 A28 2.10157 -0.00109 0.00000 -0.02864 -0.02937 2.07220 A29 2.09168 0.00056 0.00000 0.01011 0.00603 2.09771 A30 2.02933 -0.00042 0.00000 -0.01900 -0.02000 2.00933 D1 -1.28469 0.00282 0.00000 0.08434 0.08465 -1.20004 D2 1.57065 0.00169 0.00000 0.05610 0.05645 1.62710 D3 -3.11761 -0.00007 0.00000 -0.02987 -0.02966 3.13591 D4 -0.26227 -0.00120 0.00000 -0.05811 -0.05786 -0.32013 D5 0.40446 0.00289 0.00000 0.08727 0.08671 0.49116 D6 -3.02339 0.00176 0.00000 0.05903 0.05851 -2.96488 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.11317 -0.00104 0.00000 -0.02696 -0.02792 2.08525 D9 -2.13335 -0.00144 0.00000 -0.04234 -0.04428 -2.17763 D10 2.13336 0.00144 0.00000 0.04234 0.04427 2.17763 D11 -2.03666 0.00040 0.00000 0.01538 0.01636 -2.02030 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.11316 0.00104 0.00000 0.02696 0.02791 -2.08525 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.03667 -0.00040 0.00000 -0.01538 -0.01636 2.02031 D16 1.27147 -0.00296 0.00000 -0.08282 -0.08279 1.18868 D17 3.10036 -0.00095 0.00000 -0.03777 -0.03777 3.06259 D18 -0.39160 -0.00167 0.00000 -0.08056 -0.08051 -0.47212 D19 -1.58476 -0.00167 0.00000 -0.05435 -0.05433 -1.63909 D20 0.24413 0.00034 0.00000 -0.00930 -0.00931 0.23482 D21 3.03535 -0.00038 0.00000 -0.05209 -0.05205 2.98330 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10255 0.00006 0.00000 0.00298 0.00334 -2.09920 D24 2.14316 0.00055 0.00000 0.01383 0.01440 2.15756 D25 -2.14314 -0.00055 0.00000 -0.01383 -0.01441 -2.15755 D26 2.03749 -0.00048 0.00000 -0.01085 -0.01106 2.02643 D27 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10256 -0.00006 0.00000 -0.00298 -0.00335 2.09921 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.03748 0.00048 0.00000 0.01085 0.01106 -2.02642 D31 -1.27146 0.00296 0.00000 0.08281 0.08278 -1.18868 D32 1.58477 0.00167 0.00000 0.05435 0.05433 1.63910 D33 0.39161 0.00167 0.00000 0.08056 0.08051 0.47211 D34 -3.03535 0.00038 0.00000 0.05209 0.05205 -2.98330 D35 -3.10035 0.00095 0.00000 0.03776 0.03777 -3.06259 D36 -0.24413 -0.00034 0.00000 0.00930 0.00931 -0.23482 D37 1.28467 -0.00282 0.00000 -0.08433 -0.08464 1.20003 D38 -0.40446 -0.00289 0.00000 -0.08727 -0.08670 -0.49117 D39 3.11761 0.00007 0.00000 0.02987 0.02966 -3.13592 D40 -1.57067 -0.00169 0.00000 -0.05609 -0.05644 -1.62711 D41 3.02338 -0.00176 0.00000 -0.05903 -0.05851 2.96488 D42 0.26227 0.00120 0.00000 0.05811 0.05786 0.32013 Item Value Threshold Converged? Maximum Force 0.008294 0.000450 NO RMS Force 0.001841 0.000300 NO Maximum Displacement 0.143145 0.001800 NO RMS Displacement 0.044404 0.001200 NO Predicted change in Energy=-4.687170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156274 5.212902 -1.843148 2 6 0 0.901475 4.810700 -0.540982 3 6 0 0.049292 3.788368 -0.241671 4 6 0 1.197665 2.030930 -1.059637 5 6 0 2.309201 2.656355 -1.543676 6 6 0 2.269521 3.509227 -2.636087 7 1 0 1.828676 6.024092 -2.034388 8 1 0 1.598519 5.112621 0.219359 9 1 0 3.165535 2.714499 -0.896793 10 1 0 1.512301 3.357608 -3.381903 11 1 0 3.166793 3.976285 -2.987493 12 1 0 0.395913 5.066083 -2.586726 13 1 0 -0.068783 3.456877 0.771502 14 1 0 -0.756122 3.550533 -0.909841 15 1 0 0.374333 1.820520 -1.715046 16 1 0 1.252308 1.435109 -0.169491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386479 0.000000 3 C 2.412351 1.364172 0.000000 4 C 3.277278 2.843211 2.253091 0.000000 5 C 2.820435 2.761935 2.843213 1.364172 0.000000 6 C 2.184165 2.820433 3.277280 2.412350 1.386480 7 H 1.070853 2.135951 3.373204 4.158565 3.437056 8 H 2.111770 1.074777 2.089569 3.360555 3.105898 9 H 3.342863 3.105902 3.360558 2.089569 1.074777 10 H 2.436521 3.248909 3.490989 2.692952 2.122707 11 H 2.623153 3.437052 4.158565 3.373204 2.135951 12 H 1.073598 2.122706 2.692952 3.490983 3.248909 13 H 3.379465 2.120578 1.072542 2.643915 3.414043 14 H 2.700332 2.114641 1.073177 2.479701 3.255381 15 H 3.483690 3.255376 2.479700 1.073177 2.114640 16 H 4.133046 3.414045 2.643915 1.072542 2.120578 6 7 8 9 10 6 C 0.000000 7 H 2.623152 0.000000 8 H 3.342856 2.441952 0.000000 9 H 2.111771 3.746294 3.074463 0.000000 10 H 1.073598 3.004334 4.007067 3.053284 0.000000 11 H 1.070853 2.625352 3.746284 2.441953 1.809880 12 H 2.436523 1.809881 3.053284 4.007072 2.190322 13 H 4.133046 4.250172 2.413761 3.714182 4.445273 14 H 3.483697 3.750238 3.042950 4.009803 3.360662 15 H 2.700330 4.459496 4.009798 3.042950 2.536931 16 H 3.379465 4.986863 3.714184 2.413762 3.752757 11 12 13 14 15 11 H 0.000000 12 H 3.004338 0.000000 13 H 4.986861 3.752757 0.000000 14 H 4.459503 2.536932 1.818825 0.000000 15 H 3.750237 3.360650 3.009475 2.217933 0.000000 16 H 4.250172 4.445268 2.591968 3.009473 1.818824 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 -1.092081 1.209990 -0.177311 2 6 0 -1.380967 -0.006823 0.421216 3 6 0 -1.126548 -1.202102 -0.185038 4 6 0 1.126543 -1.202104 -0.185042 5 6 0 1.380968 -0.006828 0.421216 6 6 0 1.092084 1.209988 -0.177309 7 1 0 -1.312673 2.126143 0.331343 8 1 0 -1.537228 -0.014612 1.484545 9 1 0 1.537235 -0.014621 1.484543 10 1 0 1.095164 1.271497 -1.249139 11 1 0 1.312679 2.126138 0.331349 12 1 0 -1.095159 1.271496 -1.249142 13 1 0 -1.295987 -2.123993 0.336262 14 1 0 -1.108972 -1.265388 -1.256203 15 1 0 1.108962 -1.265387 -1.256207 16 1 0 1.295981 -2.123998 0.336254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5302086 3.6511699 2.3410002 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8486087667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001286 0.000001 -0.000002 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724667. 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. SCF Done: E(RHF) = -231.602045362 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 0.007139264 -0.013242079 -0.007293275 2 6 -0.003388674 0.003930312 0.003320216 3 6 -0.000856276 0.000317013 0.000539656 4 6 0.000039973 -0.001055600 -0.000098951 5 6 0.002726173 -0.005426576 -0.001035477 6 6 -0.009798317 0.012678241 0.004771046 7 1 0.001666146 0.000955455 -0.000126363 8 1 0.000631579 0.001431694 0.000416403 9 1 0.001595772 -0.000043962 -0.000270481 10 1 0.001820334 -0.002439247 -0.001792330 11 1 0.001513538 0.001189169 -0.000017546 12 1 -0.001728286 0.002991526 0.000735206 13 1 -0.000735965 0.000077402 0.000131494 14 1 -0.000385487 -0.000045760 0.000608414 15 1 0.000003571 -0.000641173 0.000331308 16 1 -0.000243344 -0.000676417 -0.000219320 ------------------------------------------------------------------- Cartesian Forces: Max 0.013242079 RMS 0.003755430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008976506 RMS 0.001486809 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04951 0.00580 0.01468 0.01823 0.01944 Eigenvalues --- 0.02430 0.03869 0.05139 0.05322 0.06034 Eigenvalues --- 0.06138 0.06308 0.06529 0.06674 0.07866 Eigenvalues --- 0.07977 0.08180 0.08247 0.08611 0.08761 Eigenvalues --- 0.09389 0.14186 0.15253 0.15353 0.15500 Eigenvalues --- 0.19024 0.19100 0.24933 0.34417 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34454 Eigenvalues --- 0.34597 0.35306 0.38616 0.40657 0.40835 Eigenvalues --- 0.45200 0.469461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D4 1 0.60297 -0.47259 -0.21930 0.21930 -0.18139 D42 D20 D36 D17 D35 1 0.18139 -0.16724 0.16724 -0.13352 0.13352 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03852 0.09649 0.00851 -0.04951 2 R2 -0.59773 -0.47259 0.00000 0.00580 3 R3 0.00022 -0.01176 0.00000 0.01468 4 R4 -0.00033 -0.00153 -0.00500 0.01823 5 R5 -0.05276 -0.06948 0.00000 0.01944 6 R6 -0.00267 0.00798 -0.00061 0.02430 7 R7 0.52356 0.60297 0.00000 0.03869 8 R8 -0.00697 -0.00048 0.00000 0.05139 9 R9 -0.00587 0.00010 0.00100 0.05322 10 R10 -0.05275 -0.06948 -0.00288 0.06034 11 R11 -0.00587 0.00010 0.00000 0.06138 12 R12 -0.00697 -0.00048 0.00000 0.06308 13 R13 0.03852 0.09649 0.00289 0.06529 14 R14 -0.00267 0.00798 0.00000 0.06674 15 R15 -0.00033 -0.00153 0.00000 0.07866 16 R16 0.00022 -0.01177 -0.00092 0.07977 17 A1 0.13620 0.09611 -0.00083 0.08180 18 A2 -0.02130 -0.04793 0.00000 0.08247 19 A3 0.01134 -0.04384 0.00151 0.08611 20 A4 -0.13461 0.09324 0.00000 0.08761 21 A5 -0.00275 0.06053 -0.00088 0.09389 22 A6 0.00959 -0.02881 -0.00376 0.14186 23 A7 -0.00546 -0.00075 0.00000 0.15253 24 A8 -0.03360 -0.00703 0.00000 0.15353 25 A9 0.00379 0.01729 0.00303 0.15500 26 A10 -0.07650 -0.10204 0.00000 0.19024 27 A11 0.02971 0.02027 -0.00071 0.19100 28 A12 0.02072 0.02799 -0.00123 0.24933 29 A13 -0.07406 -0.02311 0.00044 0.34417 30 A14 -0.00123 0.00037 0.00000 0.34437 31 A15 0.00809 0.00060 0.00000 0.34437 32 A16 -0.07650 -0.10204 -0.00029 0.34441 33 A17 -0.00123 0.00037 0.00000 0.34441 34 A18 -0.07406 -0.02311 0.00000 0.34441 35 A19 0.02072 0.02799 -0.00011 0.34454 36 A20 0.02972 0.02027 0.00000 0.34597 37 A21 0.00809 0.00060 -0.00078 0.35306 38 A22 -0.00547 -0.00074 0.00000 0.38616 39 A23 0.00379 0.01729 0.00000 0.40657 40 A24 -0.03360 -0.00703 -0.00080 0.40835 41 A25 0.13621 0.09610 0.00407 0.45200 42 A26 -0.00275 0.06054 0.00557 0.46946 43 A27 -0.13464 0.09324 0.000001000.00000 44 A28 0.01134 -0.04385 0.000001000.00000 45 A29 -0.02128 -0.04793 0.000001000.00000 46 A30 0.00959 -0.02881 0.000001000.00000 47 D1 0.00417 -0.05703 0.000001000.00000 48 D2 -0.12466 -0.01912 0.000001000.00000 49 D3 0.08482 -0.21930 0.000001000.00000 50 D4 -0.04401 -0.18139 0.000001000.00000 51 D5 0.08284 0.05728 0.000001000.00000 52 D6 -0.04600 0.09519 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02785 -0.01836 0.000001000.00000 55 D9 0.02295 -0.02396 0.000001000.00000 56 D10 -0.02296 0.02395 0.000001000.00000 57 D11 0.00489 0.00560 0.000001000.00000 58 D12 -0.00001 0.00000 0.000001000.00000 59 D13 -0.02785 0.01835 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00491 -0.00560 0.000001000.00000 62 D16 -0.11237 -0.04398 0.000001000.00000 63 D17 -0.24328 -0.13352 0.000001000.00000 64 D18 -0.07048 0.00943 0.000001000.00000 65 D19 0.02253 -0.07770 0.000001000.00000 66 D20 -0.10838 -0.16724 0.000001000.00000 67 D21 0.06442 -0.02429 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01388 -0.01931 0.000001000.00000 70 D24 -0.01742 -0.01859 0.000001000.00000 71 D25 0.01743 0.01859 0.000001000.00000 72 D26 0.00354 -0.00072 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01389 0.01931 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00354 0.00072 0.000001000.00000 77 D31 0.11238 0.04398 0.000001000.00000 78 D32 -0.02254 0.07770 0.000001000.00000 79 D33 0.07049 -0.00944 0.000001000.00000 80 D34 -0.06443 0.02428 0.000001000.00000 81 D35 0.24329 0.13352 0.000001000.00000 82 D36 0.10837 0.16724 0.000001000.00000 83 D37 -0.00418 0.05704 0.000001000.00000 84 D38 -0.08285 -0.05728 0.000001000.00000 85 D39 -0.08486 0.21930 0.000001000.00000 86 D40 0.12468 0.01913 0.000001000.00000 87 D41 0.04601 -0.09519 0.000001000.00000 88 D42 0.04400 0.18139 0.000001000.00000 RFO step: Lambda0=1.422566314D-03 Lambda=-1.85841740D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02442636 RMS(Int)= 0.00068766 Iteration 2 RMS(Cart)= 0.00060925 RMS(Int)= 0.00035651 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00035651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62007 0.00301 0.00000 -0.00405 -0.00404 2.61602 R2 4.12747 -0.00898 0.00000 -0.00955 -0.00952 4.11795 R3 2.02362 0.00179 0.00000 0.00273 0.00273 2.02635 R4 2.02881 0.00031 0.00000 0.00239 0.00239 2.03119 R5 2.57791 0.00207 0.00000 0.01741 0.01740 2.59531 R6 2.03103 0.00111 0.00000 0.00124 0.00124 2.03228 R7 4.25772 0.00438 0.00000 -0.18651 -0.18653 4.07119 R8 2.02681 0.00018 0.00000 0.00119 0.00119 2.02801 R9 2.02801 -0.00008 0.00000 -0.00033 -0.00033 2.02768 R10 2.57791 0.00207 0.00000 0.01741 0.01740 2.59531 R11 2.02801 -0.00008 0.00000 -0.00033 -0.00033 2.02768 R12 2.02681 0.00018 0.00000 0.00119 0.00119 2.02801 R13 2.62007 0.00301 0.00000 -0.00405 -0.00404 2.61602 R14 2.03103 0.00111 0.00000 0.00124 0.00124 2.03228 R15 2.02881 0.00031 0.00000 0.00239 0.00239 2.03119 R16 2.02362 0.00179 0.00000 0.00273 0.00273 2.02635 A1 1.78069 0.00193 0.00000 0.00996 0.01001 1.79070 A2 2.09771 -0.00056 0.00000 0.00632 0.00631 2.10402 A3 2.07220 -0.00042 0.00000 -0.00541 -0.00556 2.06664 A4 1.77828 -0.00109 0.00000 -0.00864 -0.00872 1.76956 A5 1.57366 0.00141 0.00000 0.01485 0.01490 1.58856 A6 2.00933 -0.00009 0.00000 -0.00912 -0.00911 2.00022 A7 2.13917 -0.00110 0.00000 -0.01142 -0.01160 2.12757 A8 2.05301 -0.00036 0.00000 -0.00138 -0.00163 2.05139 A9 2.04929 0.00120 0.00000 0.00259 0.00236 2.05165 A10 1.75840 -0.00059 0.00000 0.04340 0.04333 1.80173 A11 2.10326 0.00012 0.00000 -0.00422 -0.00604 2.09722 A12 2.09244 0.00018 0.00000 -0.01010 -0.01075 2.08169 A13 1.72944 0.00107 0.00000 0.03065 0.03041 1.75984 A14 1.55442 -0.00023 0.00000 -0.00311 -0.00286 1.55156 A15 2.02309 -0.00040 0.00000 -0.01369 -0.01426 2.00883 A16 1.75840 -0.00059 0.00000 0.04340 0.04333 1.80173 A17 1.55441 -0.00023 0.00000 -0.00311 -0.00286 1.55156 A18 1.72944 0.00107 0.00000 0.03065 0.03041 1.75984 A19 2.09244 0.00018 0.00000 -0.01010 -0.01075 2.08169 A20 2.10326 0.00012 0.00000 -0.00422 -0.00604 2.09722 A21 2.02309 -0.00040 0.00000 -0.01369 -0.01426 2.00883 A22 2.13917 -0.00110 0.00000 -0.01142 -0.01160 2.12757 A23 2.04929 0.00120 0.00000 0.00259 0.00236 2.05165 A24 2.05301 -0.00036 0.00000 -0.00138 -0.00163 2.05139 A25 1.78069 0.00193 0.00000 0.00996 0.01001 1.79070 A26 1.57366 0.00141 0.00000 0.01484 0.01490 1.58856 A27 1.77828 -0.00109 0.00000 -0.00864 -0.00872 1.76956 A28 2.07220 -0.00042 0.00000 -0.00542 -0.00556 2.06664 A29 2.09771 -0.00056 0.00000 0.00632 0.00631 2.10402 A30 2.00933 -0.00009 0.00000 -0.00912 -0.00911 2.00022 D1 -1.20004 0.00020 0.00000 0.05770 0.05761 -1.14243 D2 1.62710 -0.00052 0.00000 0.02084 0.02084 1.64794 D3 3.13591 0.00045 0.00000 0.05848 0.05840 -3.08887 D4 -0.32013 -0.00027 0.00000 0.02163 0.02163 -0.29850 D5 0.49116 0.00286 0.00000 0.07937 0.07929 0.57045 D6 -2.96488 0.00213 0.00000 0.04252 0.04252 -2.92237 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.08525 0.00015 0.00000 -0.00069 -0.00057 2.08468 D9 -2.17763 0.00028 0.00000 -0.00747 -0.00741 -2.18503 D10 2.17763 -0.00028 0.00000 0.00747 0.00740 2.18504 D11 -2.02030 -0.00013 0.00000 0.00678 0.00684 -2.01347 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.08525 -0.00015 0.00000 0.00069 0.00057 -2.08468 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.02031 0.00013 0.00000 -0.00678 -0.00684 2.01347 D16 1.18868 -0.00150 0.00000 -0.04059 -0.04067 1.14800 D17 3.06259 -0.00055 0.00000 0.02462 0.02439 3.08698 D18 -0.47212 -0.00092 0.00000 -0.06027 -0.06004 -0.53215 D19 -1.63909 -0.00051 0.00000 -0.00315 -0.00322 -1.64232 D20 0.23482 0.00044 0.00000 0.06207 0.06184 0.29666 D21 2.98330 0.00006 0.00000 -0.02282 -0.02258 2.96071 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09920 -0.00008 0.00000 0.00699 0.00728 -2.09192 D24 2.15756 0.00029 0.00000 0.01956 0.02035 2.17791 D25 -2.15755 -0.00029 0.00000 -0.01956 -0.02035 -2.17791 D26 2.02643 -0.00038 0.00000 -0.01258 -0.01307 2.01335 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09921 0.00008 0.00000 -0.00699 -0.00728 2.09193 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.02642 0.00038 0.00000 0.01257 0.01307 -2.01335 D31 -1.18868 0.00150 0.00000 0.04059 0.04067 -1.14800 D32 1.63910 0.00051 0.00000 0.00315 0.00322 1.64232 D33 0.47211 0.00092 0.00000 0.06027 0.06004 0.53215 D34 -2.98330 -0.00006 0.00000 0.02282 0.02259 -2.96071 D35 -3.06259 0.00055 0.00000 -0.02462 -0.02439 -3.08698 D36 -0.23482 -0.00044 0.00000 -0.06207 -0.06184 -0.29666 D37 1.20003 -0.00020 0.00000 -0.05770 -0.05761 1.14242 D38 -0.49117 -0.00286 0.00000 -0.07937 -0.07929 -0.57045 D39 -3.13592 -0.00045 0.00000 -0.05848 -0.05840 3.08887 D40 -1.62711 0.00052 0.00000 -0.02084 -0.02084 -1.64795 D41 2.96488 -0.00213 0.00000 -0.04251 -0.04251 2.92236 D42 0.32013 0.00027 0.00000 -0.02162 -0.02163 0.29850 Item Value Threshold Converged? Maximum Force 0.008977 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.078594 0.001800 NO RMS Displacement 0.024428 0.001200 NO Predicted change in Energy=-2.559051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.158440 5.210030 -1.840876 2 6 0 0.893754 4.818598 -0.539677 3 6 0 0.078893 3.750461 -0.254615 4 6 0 1.176956 2.070016 -1.036745 5 6 0 2.312255 2.647765 -1.550045 6 6 0 2.269117 3.510285 -2.631986 7 1 0 1.835919 6.016942 -2.040215 8 1 0 1.577736 5.140516 0.225240 9 1 0 3.179907 2.688596 -0.915952 10 1 0 1.520633 3.347697 -3.386083 11 1 0 3.162430 3.986893 -2.985056 12 1 0 0.390490 5.077229 -2.581108 13 1 0 -0.067406 3.440142 0.762243 14 1 0 -0.724739 3.510352 -0.923839 15 1 0 0.352282 1.862111 -1.690983 16 1 0 1.236237 1.445077 -0.166321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384340 0.000000 3 C 2.410806 1.373381 0.000000 4 C 3.241397 2.807487 2.154383 0.000000 5 C 2.825080 2.783075 2.807487 1.373381 0.000000 6 C 2.179126 2.825077 3.241397 2.410805 1.384340 7 H 1.072297 2.138999 3.378230 4.125459 3.437807 8 H 2.109379 1.075435 2.099772 3.343831 3.147215 9 H 3.361464 3.147219 3.343831 2.099772 1.075435 10 H 2.446861 3.264744 3.470867 2.696288 2.118397 11 H 2.611740 3.437805 4.125458 3.378230 2.138999 12 H 1.074861 2.118397 2.696289 3.470867 3.264746 13 H 3.378081 2.125786 1.073174 2.581093 3.411352 14 H 2.697448 2.116273 1.073004 2.388255 3.218621 15 H 3.446871 3.218620 2.388255 1.073004 2.116273 16 H 4.121294 3.411354 2.581092 1.073174 2.125786 6 7 8 9 10 6 C 0.000000 7 H 2.611740 0.000000 8 H 3.361458 2.442758 0.000000 9 H 2.109380 3.761404 3.143435 0.000000 10 H 1.074861 3.005933 4.032259 3.047811 0.000000 11 H 1.072297 2.602587 3.761396 2.442759 1.806901 12 H 2.446863 1.806901 3.047810 4.032265 2.217316 13 H 4.121292 4.256326 2.426136 3.731782 4.442862 14 H 3.446874 3.753167 3.046180 3.990189 3.336285 15 H 2.697447 4.425581 3.990187 3.046180 2.538774 16 H 3.378081 4.977254 3.731785 2.426137 3.750695 11 12 13 14 15 11 H 0.000000 12 H 3.005937 0.000000 13 H 4.977250 3.750696 0.000000 14 H 4.425583 2.538775 1.811047 0.000000 15 H 3.753165 3.336281 2.946971 2.113098 0.000000 16 H 4.256327 4.442861 2.557733 2.946968 1.811046 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 -1.089567 1.208396 -0.175554 2 6 0 -1.391537 -0.005958 0.416523 3 6 0 -1.077188 -1.202374 -0.180093 4 6 0 1.077195 -1.202367 -0.180095 5 6 0 1.391538 -0.005951 0.416522 6 6 0 1.089559 1.208402 -0.175552 7 1 0 -1.301300 2.129428 0.331092 8 1 0 -1.571715 -0.010998 1.476745 9 1 0 1.571720 -0.010992 1.476744 10 1 0 1.108653 1.273099 -1.248294 11 1 0 1.301287 2.129435 0.331096 12 1 0 -1.108662 1.273091 -1.248296 13 1 0 -1.278860 -2.126836 0.326267 14 1 0 -1.056546 -1.265148 -1.251060 15 1 0 1.056552 -1.265139 -1.251063 16 1 0 1.278873 -2.126830 0.326260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5408447 3.7151563 2.3646413 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5114449156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000201 0.000000 -0.000002 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724667. 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. SCF Done: E(RHF) = -231.602216950 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 -0.000841708 -0.005658442 -0.000085564 2 6 0.003172368 0.005921723 -0.003343804 3 6 -0.001917507 -0.004404637 0.000370514 4 6 -0.004286347 -0.000779376 0.002057819 5 6 0.004995079 0.003132108 -0.004642283 6 6 -0.004935114 0.000606014 0.002830143 7 1 0.001220512 0.000335266 0.000993607 8 1 0.000199734 0.000620560 0.000509342 9 1 0.000777771 -0.000264075 0.000097505 10 1 0.000369231 0.000463453 0.000008416 11 1 0.001220649 0.000335062 0.000993470 12 1 0.000549032 0.000188307 -0.000119649 13 1 -0.000074632 0.000090080 0.000262089 14 1 -0.001997481 0.002432181 0.001192527 15 1 0.001415540 -0.002790931 -0.001238520 16 1 0.000132874 -0.000227293 0.000114389 ------------------------------------------------------------------- Cartesian Forces: Max 0.005921723 RMS 0.002303024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004829759 RMS 0.001194416 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04422 0.00581 0.01171 0.01417 0.01967 Eigenvalues --- 0.02456 0.03976 0.05145 0.05151 0.05957 Eigenvalues --- 0.06326 0.06370 0.06554 0.06635 0.07824 Eigenvalues --- 0.07976 0.08235 0.08302 0.08760 0.08893 Eigenvalues --- 0.09766 0.14173 0.15077 0.15345 0.15769 Eigenvalues --- 0.19143 0.19184 0.24832 0.34417 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34456 Eigenvalues --- 0.34597 0.35306 0.38572 0.40673 0.40825 Eigenvalues --- 0.45253 0.469451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D4 1 0.56385 -0.48148 -0.22274 0.22274 -0.18843 D42 D20 D36 D17 D35 1 0.18843 -0.16730 0.16729 -0.13716 0.13715 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03789 0.10622 0.00159 -0.04422 2 R2 -0.60724 -0.48148 0.00000 0.00581 3 R3 0.00013 -0.01294 -0.00240 0.01171 4 R4 -0.00042 -0.00003 0.00000 0.01417 5 R5 -0.05145 -0.08407 0.00000 0.01967 6 R6 -0.00284 0.00618 -0.00004 0.02456 7 R7 0.50716 0.56385 0.00000 0.03976 8 R8 -0.00724 -0.00137 0.00000 0.05145 9 R9 -0.00626 -0.00092 -0.00106 0.05151 10 R10 -0.05144 -0.08407 -0.00124 0.05957 11 R11 -0.00626 -0.00092 0.00000 0.06326 12 R12 -0.00724 -0.00137 0.00000 0.06370 13 R13 0.03790 0.10622 0.00000 0.06554 14 R14 -0.00284 0.00618 0.00391 0.06635 15 R15 -0.00042 -0.00003 0.00000 0.07824 16 R16 0.00013 -0.01294 -0.00018 0.07976 17 A1 0.14019 0.09725 0.00164 0.08235 18 A2 -0.02178 -0.04078 0.00000 0.08302 19 A3 0.00934 -0.05596 0.00000 0.08760 20 A4 -0.12982 0.10296 -0.00297 0.08893 21 A5 -0.00593 0.06440 0.00098 0.09766 22 A6 0.00875 -0.03646 0.00027 0.14173 23 A7 -0.00459 -0.00101 0.00000 0.15077 24 A8 -0.03748 -0.00560 0.00030 0.15345 25 A9 0.00135 0.01626 0.00000 0.15769 26 A10 -0.07094 -0.09182 -0.00127 0.19143 27 A11 0.03570 0.02813 0.00000 0.19184 28 A12 0.02398 0.03621 -0.00054 0.24832 29 A13 -0.07102 -0.02561 -0.00006 0.34417 30 A14 -0.00738 -0.03132 0.00000 0.34437 31 A15 0.00993 0.00526 0.00000 0.34437 32 A16 -0.07094 -0.09182 0.00000 0.34441 33 A17 -0.00738 -0.03132 0.00000 0.34441 34 A18 -0.07103 -0.02561 0.00000 0.34441 35 A19 0.02398 0.03621 0.00066 0.34456 36 A20 0.03571 0.02812 0.00000 0.34597 37 A21 0.00993 0.00526 0.00048 0.35306 38 A22 -0.00460 -0.00101 0.00000 0.38572 39 A23 0.00135 0.01626 0.00000 0.40673 40 A24 -0.03748 -0.00560 0.00237 0.40825 41 A25 0.14020 0.09724 -0.00207 0.45253 42 A26 -0.00593 0.06441 0.00861 0.46945 43 A27 -0.12986 0.10296 0.000001000.00000 44 A28 0.00933 -0.05596 0.000001000.00000 45 A29 -0.02177 -0.04078 0.000001000.00000 46 A30 0.00874 -0.03646 0.000001000.00000 47 D1 0.01618 -0.04266 0.000001000.00000 48 D2 -0.11511 -0.00834 0.000001000.00000 49 D3 0.08795 -0.22274 0.000001000.00000 50 D4 -0.04334 -0.18843 0.000001000.00000 51 D5 0.09312 0.07240 0.000001000.00000 52 D6 -0.03817 0.10672 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.02863 -0.02649 0.000001000.00000 55 D9 0.02128 -0.03716 0.000001000.00000 56 D10 -0.02129 0.03716 0.000001000.00000 57 D11 0.00734 0.01067 0.000001000.00000 58 D12 -0.00001 0.00000 0.000001000.00000 59 D13 -0.02863 0.02649 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00735 -0.01067 0.000001000.00000 62 D16 -0.12314 -0.05300 0.000001000.00000 63 D17 -0.24559 -0.13716 0.000001000.00000 64 D18 -0.07971 0.02746 0.000001000.00000 65 D19 0.01559 -0.08314 0.000001000.00000 66 D20 -0.10686 -0.16730 0.000001000.00000 67 D21 0.05902 -0.00268 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01486 -0.01892 0.000001000.00000 70 D24 -0.01857 -0.01616 0.000001000.00000 71 D25 0.01857 0.01615 0.000001000.00000 72 D26 0.00371 -0.00276 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01486 0.01891 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00371 0.00276 0.000001000.00000 77 D31 0.12315 0.05299 0.000001000.00000 78 D32 -0.01560 0.08313 0.000001000.00000 79 D33 0.07971 -0.02746 0.000001000.00000 80 D34 -0.05904 0.00268 0.000001000.00000 81 D35 0.24560 0.13715 0.000001000.00000 82 D36 0.10685 0.16729 0.000001000.00000 83 D37 -0.01618 0.04267 0.000001000.00000 84 D38 -0.09313 -0.07241 0.000001000.00000 85 D39 -0.08798 0.22274 0.000001000.00000 86 D40 0.11513 0.00835 0.000001000.00000 87 D41 0.03818 -0.10672 0.000001000.00000 88 D42 0.04333 0.18843 0.000001000.00000 RFO step: Lambda0=5.689016383D-05 Lambda=-1.05881461D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01372972 RMS(Int)= 0.00047615 Iteration 2 RMS(Cart)= 0.00036415 RMS(Int)= 0.00032045 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00032045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61602 -0.00274 0.00000 -0.00727 -0.00726 2.60877 R2 4.11795 -0.00332 0.00000 -0.03539 -0.03534 4.08261 R3 2.02635 0.00084 0.00000 0.00032 0.00032 2.02666 R4 2.03119 -0.00033 0.00000 -0.00040 -0.00040 2.03079 R5 2.59531 0.00483 0.00000 0.01745 0.01744 2.61275 R6 2.03228 0.00068 0.00000 0.00224 0.00224 2.03452 R7 4.07119 0.00271 0.00000 -0.05381 -0.05387 4.01733 R8 2.02801 0.00023 0.00000 0.00147 0.00147 2.02948 R9 2.02768 0.00021 0.00000 0.00097 0.00097 2.02866 R10 2.59531 0.00483 0.00000 0.01745 0.01744 2.61275 R11 2.02768 0.00021 0.00000 0.00097 0.00097 2.02866 R12 2.02801 0.00023 0.00000 0.00147 0.00147 2.02948 R13 2.61602 -0.00274 0.00000 -0.00727 -0.00726 2.60876 R14 2.03228 0.00067 0.00000 0.00224 0.00224 2.03452 R15 2.03119 -0.00033 0.00000 -0.00040 -0.00040 2.03079 R16 2.02635 0.00084 0.00000 0.00032 0.00032 2.02666 A1 1.79070 0.00086 0.00000 0.01283 0.01290 1.80360 A2 2.10402 -0.00108 0.00000 -0.00924 -0.00928 2.09473 A3 2.06664 0.00071 0.00000 0.00465 0.00453 2.07117 A4 1.76956 -0.00071 0.00000 -0.00068 -0.00065 1.76891 A5 1.58856 0.00002 0.00000 0.00592 0.00581 1.59437 A6 2.00022 0.00034 0.00000 -0.00418 -0.00419 1.99603 A7 2.12757 -0.00024 0.00000 -0.00704 -0.00711 2.12046 A8 2.05139 -0.00031 0.00000 -0.00061 -0.00064 2.05075 A9 2.05165 0.00049 0.00000 0.00222 0.00217 2.05382 A10 1.80173 -0.00100 0.00000 0.01440 0.01437 1.81610 A11 2.09722 0.00008 0.00000 -0.00818 -0.00896 2.08826 A12 2.08169 -0.00060 0.00000 -0.01279 -0.01395 2.06774 A13 1.75984 0.00053 0.00000 0.02014 0.02026 1.78011 A14 1.55156 0.00224 0.00000 0.04442 0.04456 1.59612 A15 2.00883 -0.00025 0.00000 -0.01519 -0.01657 1.99226 A16 1.80173 -0.00100 0.00000 0.01440 0.01437 1.81610 A17 1.55156 0.00224 0.00000 0.04442 0.04456 1.59612 A18 1.75984 0.00053 0.00000 0.02014 0.02026 1.78011 A19 2.08169 -0.00060 0.00000 -0.01279 -0.01395 2.06774 A20 2.09722 0.00008 0.00000 -0.00818 -0.00896 2.08826 A21 2.00883 -0.00025 0.00000 -0.01519 -0.01657 1.99226 A22 2.12757 -0.00024 0.00000 -0.00704 -0.00711 2.12046 A23 2.05165 0.00049 0.00000 0.00222 0.00217 2.05382 A24 2.05139 -0.00031 0.00000 -0.00061 -0.00064 2.05075 A25 1.79070 0.00086 0.00000 0.01283 0.01290 1.80360 A26 1.58856 0.00002 0.00000 0.00592 0.00581 1.59437 A27 1.76956 -0.00071 0.00000 -0.00068 -0.00065 1.76891 A28 2.06664 0.00071 0.00000 0.00465 0.00453 2.07117 A29 2.10402 -0.00108 0.00000 -0.00924 -0.00929 2.09473 A30 2.00022 0.00034 0.00000 -0.00418 -0.00419 1.99603 D1 -1.14243 -0.00074 0.00000 0.02496 0.02495 -1.11747 D2 1.64794 -0.00083 0.00000 0.00797 0.00797 1.65592 D3 -3.08887 0.00004 0.00000 0.02091 0.02093 -3.06794 D4 -0.29850 -0.00004 0.00000 0.00393 0.00395 -0.29455 D5 0.57045 -0.00001 0.00000 0.04075 0.04079 0.61124 D6 -2.92237 -0.00009 0.00000 0.02377 0.02381 -2.89856 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.08468 0.00087 0.00000 0.00827 0.00830 2.09299 D9 -2.18503 0.00114 0.00000 0.00527 0.00527 -2.17976 D10 2.18504 -0.00114 0.00000 -0.00528 -0.00528 2.17976 D11 -2.01347 -0.00027 0.00000 0.00299 0.00303 -2.01044 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.08468 -0.00087 0.00000 -0.00828 -0.00831 -2.09299 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01347 0.00027 0.00000 -0.00300 -0.00304 2.01043 D16 1.14800 -0.00020 0.00000 -0.02417 -0.02423 1.12377 D17 3.08698 -0.00021 0.00000 0.00740 0.00710 3.09408 D18 -0.53215 -0.00208 0.00000 -0.08146 -0.08110 -0.61325 D19 -1.64232 0.00004 0.00000 -0.00664 -0.00668 -1.64900 D20 0.29666 0.00003 0.00000 0.02493 0.02465 0.32130 D21 2.96071 -0.00185 0.00000 -0.06393 -0.06355 2.89717 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09192 0.00015 0.00000 0.00004 -0.00011 -2.09203 D24 2.17791 -0.00009 0.00000 0.00514 0.00488 2.18279 D25 -2.17791 0.00009 0.00000 -0.00515 -0.00489 -2.18279 D26 2.01335 0.00023 0.00000 -0.00511 -0.00499 2.00836 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09193 -0.00015 0.00000 -0.00004 0.00010 2.09203 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01335 -0.00024 0.00000 0.00510 0.00498 -2.00837 D31 -1.14800 0.00020 0.00000 0.02417 0.02423 -1.12377 D32 1.64232 -0.00004 0.00000 0.00664 0.00668 1.64900 D33 0.53215 0.00208 0.00000 0.08146 0.08110 0.61325 D34 -2.96071 0.00185 0.00000 0.06393 0.06355 -2.89716 D35 -3.08698 0.00021 0.00000 -0.00739 -0.00710 -3.09407 D36 -0.29666 -0.00003 0.00000 -0.02493 -0.02465 -0.32130 D37 1.14242 0.00074 0.00000 -0.02495 -0.02495 1.11747 D38 -0.57045 0.00001 0.00000 -0.04075 -0.04078 -0.61123 D39 3.08887 -0.00004 0.00000 -0.02091 -0.02093 3.06794 D40 -1.64795 0.00083 0.00000 -0.00796 -0.00797 -1.65592 D41 2.92236 0.00009 0.00000 -0.02376 -0.02380 2.89856 D42 0.29850 0.00004 0.00000 -0.00392 -0.00395 0.29455 Item Value Threshold Converged? Maximum Force 0.004830 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.058354 0.001800 NO RMS Displacement 0.013811 0.001200 NO Predicted change in Energy=-5.131057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162267 5.201137 -1.842156 2 6 0 0.889558 4.826068 -0.541875 3 6 0 0.085454 3.737857 -0.257582 4 6 0 1.168990 2.079646 -1.029362 5 6 0 2.315365 2.644055 -1.557448 6 6 0 2.263408 3.515980 -2.626478 7 1 0 1.842749 6.006925 -2.036655 8 1 0 1.567540 5.160655 0.224612 9 1 0 3.190789 2.676483 -0.931595 10 1 0 1.522872 3.354164 -3.388247 11 1 0 3.159060 3.992477 -2.974240 12 1 0 0.395911 5.078838 -2.585535 13 1 0 -0.071685 3.445840 0.763892 14 1 0 -0.744973 3.531847 -0.905960 15 1 0 0.366271 1.831231 -1.697476 16 1 0 1.239326 1.439507 -0.169913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380499 0.000000 3 C 2.410724 1.382609 0.000000 4 C 3.225584 2.803312 2.125878 0.000000 5 C 2.819461 2.797408 2.803312 1.382610 0.000000 6 C 2.160423 2.819461 3.225582 2.410723 1.380499 7 H 1.072465 2.130109 3.376664 4.110002 3.429563 8 H 2.106518 1.076620 2.110318 3.350211 3.173052 9 H 3.364209 3.173052 3.350211 2.110319 1.076620 10 H 2.435517 3.266408 3.466187 2.704435 2.117575 11 H 2.594158 3.429564 4.110002 3.376663 2.130108 12 H 1.074648 2.117575 2.704437 3.466191 3.266410 13 H 3.375677 2.129330 1.073954 2.573231 3.424834 14 H 2.701954 2.116425 1.073519 2.405695 3.252426 15 H 3.465661 3.252428 2.405696 1.073519 2.116426 16 H 4.117305 3.424834 2.573231 1.073954 2.129331 6 7 8 9 10 6 C 0.000000 7 H 2.594157 0.000000 8 H 3.364209 2.430071 0.000000 9 H 2.106518 3.759018 3.184787 0.000000 10 H 1.074648 2.994372 4.039574 3.045707 0.000000 11 H 1.072465 2.582585 3.759020 2.430071 1.804426 12 H 2.435517 1.804426 3.045707 4.039575 2.211083 13 H 4.117303 4.250563 2.432791 3.756371 4.448739 14 H 3.465658 3.755101 3.046133 4.027720 3.366963 15 H 2.701953 4.442010 4.027721 3.046133 2.552598 16 H 3.375677 4.970931 3.756370 2.432792 3.755527 11 12 13 14 15 11 H 0.000000 12 H 2.994372 0.000000 13 H 4.970931 3.755528 0.000000 14 H 4.442008 2.552600 1.802532 0.000000 15 H 3.755100 3.366969 2.976088 2.180242 0.000000 16 H 4.250562 4.448742 2.572181 2.976087 1.802531 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 -1.080214 1.205599 -0.176860 2 6 0 -1.398704 -0.000844 0.413763 3 6 0 -1.062936 -1.205063 -0.176767 4 6 0 1.062942 -1.205058 -0.176766 5 6 0 1.398704 -0.000837 0.413764 6 6 0 1.080208 1.205603 -0.176861 7 1 0 -1.291296 2.125033 0.333303 8 1 0 -1.592393 -0.000077 1.472817 9 1 0 1.592393 -0.000069 1.472817 10 1 0 1.105538 1.277458 -1.248806 11 1 0 1.291288 2.125038 0.333300 12 1 0 -1.105546 1.277456 -1.248804 13 1 0 -1.286086 -2.125525 0.329524 14 1 0 -1.090117 -1.275098 -1.247654 15 1 0 1.090125 -1.275094 -1.247653 16 1 0 1.286095 -2.125519 0.329525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5443657 3.7314425 2.3698985 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5960492147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001109 0.000000 0.000000 Ang= 0.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724639. 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. SCF Done: E(RHF) = -231.602751485 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 -0.003670255 0.001019406 0.002251568 2 6 0.004000814 0.002258529 -0.003028980 3 6 -0.001280525 -0.003887773 0.000070156 4 6 -0.003680452 -0.000214810 0.001779688 5 6 0.002596752 0.004406557 -0.002028889 6 6 -0.000119370 -0.004414453 -0.000277732 7 1 0.001385120 0.000400726 0.000372784 8 1 0.000041729 -0.000542217 -0.000068026 9 1 -0.000436204 0.000189300 0.000272438 10 1 -0.000855264 0.001227355 0.000780002 11 1 0.001121982 0.000803478 0.000560109 12 1 0.000853682 -0.001388029 -0.000437225 13 1 0.000920579 -0.000365702 0.000268934 14 1 -0.000642562 0.000043274 -0.000574965 15 1 -0.000487099 -0.000194607 -0.000685689 16 1 0.000251072 0.000658967 0.000745825 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414453 RMS 0.001753353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003135351 RMS 0.000815963 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05742 0.00581 0.01389 0.01758 0.01979 Eigenvalues --- 0.02519 0.04075 0.05040 0.05227 0.06120 Eigenvalues --- 0.06278 0.06455 0.06642 0.07080 0.07824 Eigenvalues --- 0.07959 0.08299 0.08325 0.08716 0.08901 Eigenvalues --- 0.09912 0.14178 0.14987 0.15329 0.15984 Eigenvalues --- 0.19170 0.19256 0.24776 0.34418 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34444 0.34459 Eigenvalues --- 0.34597 0.35307 0.38567 0.40676 0.40794 Eigenvalues --- 0.45236 0.467211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D4 1 0.63576 -0.39787 -0.22297 0.22296 -0.17335 D42 D20 D36 D17 D35 1 0.17335 -0.16269 0.16269 -0.11771 0.11770 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03683 0.11045 -0.00367 -0.05742 2 R2 -0.61017 -0.39787 0.00000 0.00581 3 R3 0.00019 -0.01600 0.00000 0.01389 4 R4 -0.00043 0.00019 0.00020 0.01758 5 R5 -0.04929 -0.10087 0.00000 0.01979 6 R6 -0.00262 0.00721 0.00037 0.02519 7 R7 0.50284 0.63576 0.00000 0.04075 8 R8 -0.00708 -0.00365 0.00108 0.05040 9 R9 -0.00615 -0.00604 0.00000 0.05227 10 R10 -0.04929 -0.10087 0.00130 0.06120 11 R11 -0.00615 -0.00604 0.00000 0.06278 12 R12 -0.00708 -0.00365 0.00000 0.06455 13 R13 0.03683 0.11045 0.00000 0.06642 14 R14 -0.00262 0.00721 -0.00150 0.07080 15 R15 -0.00043 0.00019 0.00000 0.07824 16 R16 0.00019 -0.01601 0.00005 0.07959 17 A1 0.14112 0.07959 0.00000 0.08299 18 A2 -0.02296 -0.03107 0.00098 0.08325 19 A3 0.00890 -0.05657 0.00000 0.08716 20 A4 -0.12897 0.08650 0.00111 0.08901 21 A5 -0.00623 0.05967 0.00049 0.09912 22 A6 0.00904 -0.03016 0.00045 0.14178 23 A7 -0.00554 -0.00033 0.00000 0.14987 24 A8 -0.03892 -0.00401 0.00116 0.15329 25 A9 0.00093 0.01933 0.00000 0.15984 26 A10 -0.07016 -0.10448 -0.00200 0.19170 27 A11 0.03885 0.04226 0.00000 0.19256 28 A12 0.02765 0.04710 0.00047 0.24776 29 A13 -0.06986 -0.03465 0.00039 0.34418 30 A14 -0.00414 -0.06292 0.00000 0.34437 31 A15 0.01285 0.02114 0.00000 0.34437 32 A16 -0.07016 -0.10448 0.00000 0.34441 33 A17 -0.00414 -0.06292 0.00000 0.34441 34 A18 -0.06986 -0.03465 -0.00046 0.34444 35 A19 0.02765 0.04710 0.00122 0.34459 36 A20 0.03885 0.04226 0.00000 0.34597 37 A21 0.01285 0.02114 -0.00060 0.35307 38 A22 -0.00554 -0.00033 0.00000 0.38567 39 A23 0.00093 0.01933 0.00000 0.40676 40 A24 -0.03892 -0.00401 0.00112 0.40794 41 A25 0.14113 0.07959 -0.00150 0.45236 42 A26 -0.00622 0.05968 0.00509 0.46721 43 A27 -0.12900 0.08650 0.000001000.00000 44 A28 0.00890 -0.05657 0.000001000.00000 45 A29 -0.02294 -0.03108 0.000001000.00000 46 A30 0.00904 -0.03016 0.000001000.00000 47 D1 0.01811 -0.07264 0.000001000.00000 48 D2 -0.11443 -0.02302 0.000001000.00000 49 D3 0.08972 -0.22297 0.000001000.00000 50 D4 -0.04282 -0.17335 0.000001000.00000 51 D5 0.09710 0.02668 0.000001000.00000 52 D6 -0.03544 0.07630 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03057 -0.02871 0.000001000.00000 55 D9 0.02286 -0.03536 0.000001000.00000 56 D10 -0.02287 0.03537 0.000001000.00000 57 D11 0.00770 0.00666 0.000001000.00000 58 D12 -0.00001 0.00000 0.000001000.00000 59 D13 -0.03057 0.02871 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00771 -0.00665 0.000001000.00000 62 D16 -0.12484 -0.02011 0.000001000.00000 63 D17 -0.24369 -0.11771 0.000001000.00000 64 D18 -0.08793 0.10029 0.000001000.00000 65 D19 0.01596 -0.06509 0.000001000.00000 66 D20 -0.10289 -0.16269 0.000001000.00000 67 D21 0.05287 0.05531 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01552 -0.01208 0.000001000.00000 70 D24 -0.01884 -0.01395 0.000001000.00000 71 D25 0.01884 0.01395 0.000001000.00000 72 D26 0.00333 0.00187 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01552 0.01209 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00332 -0.00186 0.000001000.00000 77 D31 0.12485 0.02010 0.000001000.00000 78 D32 -0.01597 0.06509 0.000001000.00000 79 D33 0.08794 -0.10030 0.000001000.00000 80 D34 -0.05288 -0.05531 0.000001000.00000 81 D35 0.24370 0.11770 0.000001000.00000 82 D36 0.10288 0.16269 0.000001000.00000 83 D37 -0.01812 0.07264 0.000001000.00000 84 D38 -0.09712 -0.02669 0.000001000.00000 85 D39 -0.08975 0.22296 0.000001000.00000 86 D40 0.11444 0.02302 0.000001000.00000 87 D41 0.03544 -0.07631 0.000001000.00000 88 D42 0.04281 0.17335 0.000001000.00000 RFO step: Lambda0=2.336330769D-04 Lambda=-2.19724569D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00560123 RMS(Int)= 0.00005817 Iteration 2 RMS(Cart)= 0.00004780 RMS(Int)= 0.00003853 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60877 -0.00234 0.00000 0.00303 0.00303 2.61179 R2 4.08261 -0.00002 0.00000 -0.02289 -0.02290 4.05971 R3 2.02666 0.00111 0.00000 0.00070 0.00070 2.02737 R4 2.03079 -0.00015 0.00000 -0.00033 -0.00033 2.03047 R5 2.61275 0.00309 0.00000 -0.00219 -0.00219 2.61057 R6 2.03452 -0.00019 0.00000 -0.00104 -0.00104 2.03348 R7 4.01733 -0.00314 0.00000 0.03349 0.03351 4.05083 R8 2.02948 0.00022 0.00000 0.00024 0.00024 2.02972 R9 2.02866 0.00084 0.00000 0.00162 0.00162 2.03028 R10 2.61275 0.00309 0.00000 -0.00219 -0.00219 2.61057 R11 2.02866 0.00084 0.00000 0.00162 0.00162 2.03028 R12 2.02948 0.00022 0.00000 0.00024 0.00024 2.02972 R13 2.60876 -0.00234 0.00000 0.00303 0.00303 2.61179 R14 2.03452 -0.00019 0.00000 -0.00104 -0.00104 2.03348 R15 2.03079 -0.00015 0.00000 -0.00033 -0.00033 2.03046 R16 2.02666 0.00111 0.00000 0.00070 0.00070 2.02737 A1 1.80360 -0.00045 0.00000 0.00060 0.00061 1.80421 A2 2.09473 -0.00027 0.00000 -0.00266 -0.00267 2.09206 A3 2.07117 0.00061 0.00000 -0.00060 -0.00060 2.07057 A4 1.76891 -0.00022 0.00000 0.00678 0.00678 1.77569 A5 1.59437 -0.00063 0.00000 -0.00317 -0.00318 1.59119 A6 1.99603 0.00036 0.00000 0.00112 0.00112 1.99715 A7 2.12046 0.00075 0.00000 0.00458 0.00458 2.12504 A8 2.05075 -0.00020 0.00000 -0.00009 -0.00010 2.05065 A9 2.05382 -0.00049 0.00000 -0.00146 -0.00148 2.05233 A10 1.81610 -0.00034 0.00000 -0.01004 -0.01003 1.80607 A11 2.08826 -0.00005 0.00000 0.00067 0.00049 2.08875 A12 2.06774 0.00006 0.00000 0.00700 0.00691 2.07465 A13 1.78011 -0.00045 0.00000 -0.01104 -0.01109 1.76901 A14 1.59612 0.00043 0.00000 -0.00395 -0.00391 1.59221 A15 1.99226 0.00023 0.00000 0.00644 0.00634 1.99860 A16 1.81610 -0.00034 0.00000 -0.01004 -0.01003 1.80607 A17 1.59612 0.00043 0.00000 -0.00395 -0.00391 1.59221 A18 1.78011 -0.00045 0.00000 -0.01104 -0.01109 1.76901 A19 2.06774 0.00006 0.00000 0.00700 0.00691 2.07465 A20 2.08826 -0.00005 0.00000 0.00067 0.00049 2.08875 A21 1.99226 0.00023 0.00000 0.00644 0.00634 1.99860 A22 2.12046 0.00075 0.00000 0.00458 0.00458 2.12504 A23 2.05382 -0.00049 0.00000 -0.00146 -0.00148 2.05233 A24 2.05075 -0.00020 0.00000 -0.00009 -0.00010 2.05065 A25 1.80360 -0.00045 0.00000 0.00060 0.00061 1.80421 A26 1.59437 -0.00063 0.00000 -0.00317 -0.00318 1.59119 A27 1.76891 -0.00022 0.00000 0.00678 0.00678 1.77569 A28 2.07117 0.00061 0.00000 -0.00060 -0.00060 2.07057 A29 2.09473 -0.00027 0.00000 -0.00266 -0.00267 2.09206 A30 1.99603 0.00036 0.00000 0.00112 0.00112 1.99715 D1 -1.11747 -0.00038 0.00000 -0.01000 -0.01000 -1.12747 D2 1.65592 -0.00030 0.00000 -0.00111 -0.00110 1.65482 D3 -3.06794 0.00035 0.00000 -0.01763 -0.01763 -3.08556 D4 -0.29455 0.00043 0.00000 -0.00874 -0.00873 -0.30327 D5 0.61124 -0.00119 0.00000 -0.01360 -0.01360 0.59764 D6 -2.89856 -0.00111 0.00000 -0.00471 -0.00470 -2.90326 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09299 0.00038 0.00000 -0.00143 -0.00144 2.09155 D9 -2.17976 0.00058 0.00000 -0.00021 -0.00022 -2.17998 D10 2.17976 -0.00058 0.00000 0.00021 0.00022 2.17998 D11 -2.01044 -0.00020 0.00000 -0.00123 -0.00122 -2.01165 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09299 -0.00038 0.00000 0.00144 0.00144 -2.09155 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01043 0.00020 0.00000 0.00123 0.00122 2.01165 D16 1.12377 0.00043 0.00000 0.00463 0.00463 1.12840 D17 3.09408 -0.00041 0.00000 -0.01620 -0.01622 3.07786 D18 -0.61325 0.00011 0.00000 0.01285 0.01290 -0.60035 D19 -1.64900 0.00029 0.00000 -0.00456 -0.00456 -1.65356 D20 0.32130 -0.00055 0.00000 -0.02539 -0.02540 0.29590 D21 2.89717 -0.00003 0.00000 0.00367 0.00371 2.90087 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09203 -0.00013 0.00000 -0.00438 -0.00437 -2.09640 D24 2.18279 -0.00041 0.00000 -0.00864 -0.00859 2.17420 D25 -2.18279 0.00041 0.00000 0.00864 0.00859 -2.17420 D26 2.00836 0.00028 0.00000 0.00426 0.00422 2.01259 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09203 0.00013 0.00000 0.00438 0.00437 2.09639 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00837 -0.00028 0.00000 -0.00426 -0.00422 -2.01259 D31 -1.12377 -0.00043 0.00000 -0.00463 -0.00463 -1.12840 D32 1.64900 -0.00029 0.00000 0.00456 0.00456 1.65356 D33 0.61325 -0.00011 0.00000 -0.01285 -0.01290 0.60035 D34 -2.89716 0.00003 0.00000 -0.00367 -0.00371 -2.90087 D35 -3.09407 0.00041 0.00000 0.01620 0.01621 -3.07786 D36 -0.32130 0.00055 0.00000 0.02539 0.02540 -0.29590 D37 1.11747 0.00038 0.00000 0.01000 0.01000 1.12747 D38 -0.61123 0.00119 0.00000 0.01360 0.01360 -0.59764 D39 3.06794 -0.00035 0.00000 0.01763 0.01762 3.08556 D40 -1.65592 0.00030 0.00000 0.00111 0.00110 -1.65482 D41 2.89856 0.00111 0.00000 0.00471 0.00470 2.90326 D42 0.29455 -0.00043 0.00000 0.00873 0.00873 0.30327 Item Value Threshold Converged? Maximum Force 0.003135 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.017235 0.001800 NO RMS Displacement 0.005598 0.001200 NO Predicted change in Energy= 7.434620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166949 5.198030 -1.845597 2 6 0 0.891697 4.822362 -0.544323 3 6 0 0.078404 3.743669 -0.255548 4 6 0 1.170977 2.071628 -1.033765 5 6 0 2.312539 2.647945 -1.556360 6 6 0 2.261915 3.522326 -2.625519 7 1 0 1.843547 6.008567 -2.035914 8 1 0 1.569073 5.155229 0.222674 9 1 0 3.186494 2.679976 -0.929382 10 1 0 1.519786 3.363285 -3.386077 11 1 0 3.161024 3.992337 -2.974327 12 1 0 0.402483 5.073175 -2.590245 13 1 0 -0.066020 3.444997 0.766011 14 1 0 -0.752077 3.532061 -0.903474 15 1 0 0.363948 1.824129 -1.698395 16 1 0 1.242162 1.442994 -0.165780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382102 0.000000 3 C 2.414198 1.381453 0.000000 4 C 3.230089 2.807862 2.143609 0.000000 5 C 2.810510 2.787670 2.807861 1.381453 0.000000 6 C 2.148304 2.810510 3.230089 2.414198 1.382102 7 H 1.072836 2.130246 3.378638 4.117784 3.426909 8 H 2.107435 1.076069 2.107912 3.353464 3.162939 9 H 3.355385 3.162939 3.353463 2.107912 1.076069 10 H 2.421542 3.255606 3.467346 2.706181 2.118498 11 H 2.589221 3.426910 4.117784 3.378638 2.130246 12 H 1.074476 2.118498 2.706182 3.467347 3.255607 13 H 3.378436 2.128691 1.074079 2.579825 3.418515 14 H 2.710297 2.120343 1.074376 2.418259 3.255733 15 H 3.471266 3.255733 2.418259 1.074376 2.120343 16 H 4.114333 3.418515 2.579825 1.074079 2.128692 6 7 8 9 10 6 C 0.000000 7 H 2.589220 0.000000 8 H 3.355385 2.429968 0.000000 9 H 2.107435 3.755987 3.173352 0.000000 10 H 1.074476 2.987521 4.029465 3.046339 0.000000 11 H 1.072836 2.584869 3.755988 2.429968 1.805245 12 H 2.421542 1.805244 3.046339 4.029465 2.192132 13 H 4.114333 4.250779 2.427681 3.746793 4.445368 14 H 3.471264 3.762016 3.048052 4.029772 3.369446 15 H 2.710296 4.451141 4.029772 3.048052 2.559928 16 H 3.378436 4.970264 3.746793 2.427681 3.759642 11 12 13 14 15 11 H 0.000000 12 H 2.987521 0.000000 13 H 4.970264 3.759642 0.000000 14 H 4.451140 2.559929 1.807051 0.000000 15 H 3.762016 3.369448 2.980836 2.189622 0.000000 16 H 4.250779 4.445369 2.566630 2.980836 1.807051 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 -1.074154 1.207539 -0.176783 2 6 0 -1.393835 -0.000489 0.413706 3 6 0 -1.071803 -1.206657 -0.177788 4 6 0 1.071806 -1.206655 -0.177788 5 6 0 1.393835 -0.000486 0.413707 6 6 0 1.074151 1.207541 -0.176783 7 1 0 -1.292437 2.125820 0.333207 8 1 0 -1.586676 -0.000329 1.472355 9 1 0 1.586676 -0.000326 1.472355 10 1 0 1.096064 1.278501 -1.248689 11 1 0 1.292433 2.125822 0.333207 12 1 0 -1.096067 1.278500 -1.248689 13 1 0 -1.283313 -2.124947 0.337627 14 1 0 -1.094809 -1.281429 -1.249312 15 1 0 1.094813 -1.281427 -1.249312 16 1 0 1.283317 -2.124945 0.337627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5334683 3.7377623 2.3699813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5625729070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000196 0.000000 0.000001 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724639. 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. SCF Done: E(RHF) = -231.602743184 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 -0.001798056 -0.001016734 0.000267287 2 6 0.000330218 0.000882433 -0.000701822 3 6 -0.000218601 -0.000449636 -0.000184041 4 6 -0.000530575 0.000027988 0.000038254 5 6 0.000600424 0.000468560 -0.000894354 6 6 -0.001573266 -0.001360637 0.000107279 7 1 0.001252704 0.000104473 0.000215402 8 1 0.000422188 -0.000447660 0.000090431 9 1 -0.000119645 0.000381568 0.000476346 10 1 -0.000194657 0.000306487 0.000201583 11 1 0.000764606 0.000851480 0.000563005 12 1 0.000224761 -0.000335420 -0.000097144 13 1 0.000372022 -0.000054746 -0.000034373 14 1 0.000254633 0.000031935 -0.000153974 15 1 0.000090755 0.000282763 -0.000037246 16 1 0.000122490 0.000327147 0.000143366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798056 RMS 0.000592313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989319 RMS 0.000316556 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 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04535 0.00582 0.01397 0.01903 0.01972 Eigenvalues --- 0.02555 0.04050 0.04373 0.05236 0.06185 Eigenvalues --- 0.06290 0.06441 0.06607 0.07162 0.07821 Eigenvalues --- 0.07958 0.08288 0.08405 0.08656 0.08710 Eigenvalues --- 0.09768 0.14328 0.15037 0.15346 0.15913 Eigenvalues --- 0.18913 0.19251 0.24864 0.34421 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34445 0.34480 Eigenvalues --- 0.34597 0.35300 0.38559 0.40670 0.41086 Eigenvalues --- 0.45018 0.461361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D4 1 0.62634 -0.41426 -0.19554 0.19553 -0.16909 D42 D20 D36 D17 D35 1 0.16908 -0.16449 0.16448 -0.13874 0.13873 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03710 0.09349 -0.00043 -0.04535 2 R2 -0.60869 -0.41426 0.00000 0.00582 3 R3 0.00038 -0.00486 0.00000 0.01397 4 R4 -0.00034 -0.00084 0.00016 0.01903 5 R5 -0.04928 -0.11149 0.00000 0.01972 6 R6 -0.00260 0.00723 -0.00004 0.02555 7 R7 0.50658 0.62634 0.00000 0.04050 8 R8 -0.00691 -0.00577 0.00083 0.04373 9 R9 -0.00586 -0.00987 0.00000 0.05236 10 R10 -0.04927 -0.11149 -0.00013 0.06185 11 R11 -0.00586 -0.00987 0.00000 0.06290 12 R12 -0.00691 -0.00577 0.00000 0.06441 13 R13 0.03710 0.09349 0.00000 0.06607 14 R14 -0.00260 0.00723 -0.00046 0.07162 15 R15 -0.00034 -0.00084 0.00000 0.07821 16 R16 0.00038 -0.00486 -0.00016 0.07958 17 A1 0.13963 0.07893 0.00000 0.08288 18 A2 -0.02321 -0.04078 -0.00004 0.08405 19 A3 0.00929 -0.04703 0.00029 0.08656 20 A4 -0.13001 0.06451 0.00000 0.08710 21 A5 -0.00472 0.06297 0.00030 0.09768 22 A6 0.00966 -0.01986 -0.00082 0.14328 23 A7 -0.00553 -0.00286 0.00000 0.15037 24 A8 -0.03799 0.00357 0.00003 0.15346 25 A9 0.00146 0.00723 0.00000 0.15913 26 A10 -0.07199 -0.10720 -0.00079 0.18913 27 A11 0.03694 0.03875 0.00000 0.19251 28 A12 0.02694 0.04735 -0.00070 0.24864 29 A13 -0.07128 -0.05283 -0.00005 0.34421 30 A14 -0.00210 -0.07487 0.00000 0.34437 31 A15 0.01216 0.03629 0.00000 0.34437 32 A16 -0.07199 -0.10720 0.00000 0.34441 33 A17 -0.00210 -0.07487 0.00000 0.34441 34 A18 -0.07128 -0.05283 0.00001 0.34445 35 A19 0.02694 0.04735 -0.00008 0.34480 36 A20 0.03694 0.03875 0.00000 0.34597 37 A21 0.01216 0.03629 -0.00038 0.35300 38 A22 -0.00554 -0.00286 0.00000 0.38559 39 A23 0.00146 0.00723 0.00000 0.40670 40 A24 -0.03799 0.00357 -0.00161 0.41086 41 A25 0.13964 0.07893 -0.00129 0.45018 42 A26 -0.00471 0.06298 0.00114 0.46136 43 A27 -0.13004 0.06451 0.000001000.00000 44 A28 0.00929 -0.04703 0.000001000.00000 45 A29 -0.02319 -0.04078 0.000001000.00000 46 A30 0.00965 -0.01986 0.000001000.00000 47 D1 0.01467 -0.07810 0.000001000.00000 48 D2 -0.11728 -0.05166 0.000001000.00000 49 D3 0.08887 -0.19554 0.000001000.00000 50 D4 -0.04308 -0.16909 0.000001000.00000 51 D5 0.09442 0.02773 0.000001000.00000 52 D6 -0.03753 0.05418 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03064 -0.01830 0.000001000.00000 55 D9 0.02375 -0.01587 0.000001000.00000 56 D10 -0.02377 0.01588 0.000001000.00000 57 D11 0.00687 -0.00242 0.000001000.00000 58 D12 -0.00001 0.00001 0.000001000.00000 59 D13 -0.03064 0.01831 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00689 0.00243 0.000001000.00000 62 D16 -0.12121 -0.01557 0.000001000.00000 63 D17 -0.24335 -0.13874 0.000001000.00000 64 D18 -0.08468 0.12172 0.000001000.00000 65 D19 0.01859 -0.04132 0.000001000.00000 66 D20 -0.10354 -0.16449 0.000001000.00000 67 D21 0.05512 0.09597 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01565 -0.01006 0.000001000.00000 70 D24 -0.01919 -0.02366 0.000001000.00000 71 D25 0.01919 0.02367 0.000001000.00000 72 D26 0.00354 0.01360 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01565 0.01007 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00354 -0.01360 0.000001000.00000 77 D31 0.12122 0.01556 0.000001000.00000 78 D32 -0.01860 0.04132 0.000001000.00000 79 D33 0.08469 -0.12173 0.000001000.00000 80 D34 -0.05513 -0.09598 0.000001000.00000 81 D35 0.24336 0.13873 0.000001000.00000 82 D36 0.10354 0.16448 0.000001000.00000 83 D37 -0.01467 0.07810 0.000001000.00000 84 D38 -0.09443 -0.02774 0.000001000.00000 85 D39 -0.08891 0.19553 0.000001000.00000 86 D40 0.11730 0.05165 0.000001000.00000 87 D41 0.03754 -0.05419 0.000001000.00000 88 D42 0.04306 0.16908 0.000001000.00000 RFO step: Lambda0=4.028051576D-06 Lambda=-4.56681907D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00300903 RMS(Int)= 0.00001012 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61179 -0.00099 0.00000 -0.00097 -0.00097 2.61082 R2 4.05971 -0.00097 0.00000 -0.00251 -0.00251 4.05720 R3 2.02737 0.00083 0.00000 0.00092 0.00092 2.02828 R4 2.03047 -0.00005 0.00000 -0.00014 -0.00014 2.03032 R5 2.61057 -0.00011 0.00000 -0.00259 -0.00259 2.60798 R6 2.03348 0.00019 0.00000 -0.00012 -0.00012 2.03336 R7 4.05083 -0.00068 0.00000 0.00580 0.00580 4.05664 R8 2.02972 -0.00007 0.00000 -0.00030 -0.00030 2.02942 R9 2.03028 -0.00011 0.00000 -0.00049 -0.00049 2.02978 R10 2.61057 -0.00011 0.00000 -0.00259 -0.00259 2.60798 R11 2.03028 -0.00011 0.00000 -0.00049 -0.00049 2.02978 R12 2.02972 -0.00007 0.00000 -0.00030 -0.00030 2.02942 R13 2.61179 -0.00099 0.00000 -0.00097 -0.00097 2.61082 R14 2.03348 0.00019 0.00000 -0.00012 -0.00012 2.03336 R15 2.03046 -0.00005 0.00000 -0.00014 -0.00014 2.03032 R16 2.02737 0.00083 0.00000 0.00092 0.00092 2.02828 A1 1.80421 0.00005 0.00000 -0.00038 -0.00038 1.80383 A2 2.09206 -0.00021 0.00000 -0.00189 -0.00190 2.09016 A3 2.07057 0.00027 0.00000 0.00181 0.00181 2.07238 A4 1.77569 -0.00052 0.00000 -0.00317 -0.00317 1.77252 A5 1.59119 -0.00008 0.00000 -0.00012 -0.00012 1.59107 A6 1.99715 0.00025 0.00000 0.00220 0.00220 1.99935 A7 2.12504 -0.00020 0.00000 0.00025 0.00025 2.12529 A8 2.05065 0.00021 0.00000 0.00112 0.00112 2.05177 A9 2.05233 -0.00008 0.00000 -0.00211 -0.00211 2.05022 A10 1.80607 -0.00009 0.00000 -0.00187 -0.00187 1.80420 A11 2.08875 -0.00001 0.00000 -0.00139 -0.00141 2.08734 A12 2.07465 -0.00003 0.00000 0.00160 0.00160 2.07625 A13 1.76901 -0.00021 0.00000 -0.00531 -0.00532 1.76369 A14 1.59221 0.00009 0.00000 0.00042 0.00042 1.59264 A15 1.99860 0.00016 0.00000 0.00354 0.00354 2.00214 A16 1.80607 -0.00009 0.00000 -0.00187 -0.00187 1.80420 A17 1.59221 0.00009 0.00000 0.00042 0.00042 1.59264 A18 1.76901 -0.00021 0.00000 -0.00531 -0.00532 1.76369 A19 2.07465 -0.00003 0.00000 0.00160 0.00160 2.07625 A20 2.08875 -0.00001 0.00000 -0.00139 -0.00141 2.08734 A21 1.99860 0.00016 0.00000 0.00354 0.00354 2.00214 A22 2.12504 -0.00020 0.00000 0.00025 0.00025 2.12529 A23 2.05233 -0.00008 0.00000 -0.00211 -0.00211 2.05022 A24 2.05065 0.00021 0.00000 0.00112 0.00112 2.05177 A25 1.80421 0.00005 0.00000 -0.00038 -0.00038 1.80383 A26 1.59119 -0.00008 0.00000 -0.00012 -0.00012 1.59107 A27 1.77569 -0.00052 0.00000 -0.00317 -0.00317 1.77252 A28 2.07057 0.00027 0.00000 0.00181 0.00181 2.07238 A29 2.09206 -0.00021 0.00000 -0.00189 -0.00190 2.09016 A30 1.99715 0.00025 0.00000 0.00220 0.00220 1.99935 D1 -1.12747 -0.00019 0.00000 -0.00260 -0.00260 -1.13007 D2 1.65482 -0.00043 0.00000 -0.00532 -0.00532 1.64950 D3 -3.08556 0.00053 0.00000 0.00257 0.00257 -3.08299 D4 -0.30327 0.00029 0.00000 -0.00015 -0.00015 -0.30342 D5 0.59764 -0.00017 0.00000 -0.00238 -0.00238 0.59526 D6 -2.90326 -0.00040 0.00000 -0.00510 -0.00510 -2.90836 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09155 0.00027 0.00000 0.00179 0.00179 2.09334 D9 -2.17998 0.00044 0.00000 0.00364 0.00364 -2.17635 D10 2.17998 -0.00044 0.00000 -0.00364 -0.00363 2.17635 D11 -2.01165 -0.00017 0.00000 -0.00185 -0.00185 -2.01350 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09155 -0.00026 0.00000 -0.00179 -0.00178 -2.09334 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01165 0.00017 0.00000 0.00185 0.00185 2.01350 D16 1.12840 0.00012 0.00000 0.00185 0.00185 1.13025 D17 3.07786 -0.00021 0.00000 -0.00679 -0.00679 3.07107 D18 -0.60035 0.00008 0.00000 0.00193 0.00194 -0.59842 D19 -1.65356 0.00030 0.00000 0.00394 0.00393 -1.64962 D20 0.29590 -0.00003 0.00000 -0.00470 -0.00470 0.29120 D21 2.90087 0.00026 0.00000 0.00402 0.00402 2.90489 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09640 0.00002 0.00000 -0.00149 -0.00148 -2.09788 D24 2.17420 -0.00014 0.00000 -0.00459 -0.00458 2.16962 D25 -2.17420 0.00014 0.00000 0.00459 0.00458 -2.16962 D26 2.01259 0.00016 0.00000 0.00311 0.00310 2.01569 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09639 -0.00002 0.00000 0.00149 0.00148 2.09788 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01259 -0.00016 0.00000 -0.00311 -0.00310 -2.01569 D31 -1.12840 -0.00012 0.00000 -0.00185 -0.00185 -1.13025 D32 1.65356 -0.00030 0.00000 -0.00394 -0.00393 1.64962 D33 0.60035 -0.00008 0.00000 -0.00193 -0.00193 0.59842 D34 -2.90087 -0.00026 0.00000 -0.00402 -0.00402 -2.90489 D35 -3.07786 0.00021 0.00000 0.00679 0.00679 -3.07107 D36 -0.29590 0.00003 0.00000 0.00470 0.00470 -0.29120 D37 1.12747 0.00019 0.00000 0.00260 0.00260 1.13007 D38 -0.59764 0.00017 0.00000 0.00238 0.00238 -0.59526 D39 3.08556 -0.00053 0.00000 -0.00257 -0.00257 3.08299 D40 -1.65482 0.00043 0.00000 0.00532 0.00532 -1.64950 D41 2.90326 0.00040 0.00000 0.00510 0.00510 2.90836 D42 0.30327 -0.00029 0.00000 0.00015 0.00015 0.30342 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.011126 0.001800 NO RMS Displacement 0.003012 0.001200 NO Predicted change in Energy=-2.080608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166049 5.196915 -1.846294 2 6 0 0.891639 4.821167 -0.545412 3 6 0 0.077199 3.745191 -0.256283 4 6 0 1.171336 2.070755 -1.035615 5 6 0 2.311159 2.648774 -1.556508 6 6 0 2.260338 3.522247 -2.625734 7 1 0 1.846588 6.005156 -2.035059 8 1 0 1.571360 5.149342 0.221446 9 1 0 3.182457 2.683766 -0.926105 10 1 0 1.518922 3.364213 -3.387091 11 1 0 3.160089 3.995010 -2.970640 12 1 0 0.402430 5.072860 -2.591837 13 1 0 -0.060578 3.443672 0.765191 14 1 0 -0.753776 3.533299 -0.903048 15 1 0 0.364272 1.822269 -1.699412 16 1 0 1.243419 1.448073 -0.163620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381586 0.000000 3 C 2.412723 1.380084 0.000000 4 C 3.229566 2.807721 2.146679 0.000000 5 C 2.808607 2.785075 2.807720 1.380084 0.000000 6 C 2.146976 2.808607 3.229566 2.412722 1.381586 7 H 1.073322 2.129039 3.376718 4.115138 3.422008 8 H 2.107626 1.076007 2.105322 3.349316 3.156147 9 H 3.350905 3.156146 3.349315 2.105322 1.076007 10 H 2.420200 3.254434 3.467805 2.706158 2.119087 11 H 2.585522 3.422008 4.115138 3.376717 2.129038 12 H 1.074401 2.119087 2.706158 3.467805 3.254434 13 H 3.376140 2.126473 1.073920 2.577870 3.412811 14 H 2.709808 2.119882 1.074115 2.421293 3.256258 15 H 3.471693 3.256258 2.421293 1.074115 2.119882 16 H 4.109890 3.412811 2.577870 1.073920 2.126473 6 7 8 9 10 6 C 0.000000 7 H 2.585522 0.000000 8 H 3.350905 2.428988 0.000000 9 H 2.107626 3.747793 3.160945 0.000000 10 H 1.074401 2.984951 4.026286 3.047427 0.000000 11 H 1.073322 2.577069 3.747793 2.428988 1.806867 12 H 2.420200 1.806867 3.047426 4.026286 2.190537 13 H 4.109889 4.247338 2.422435 3.735668 4.443262 14 H 3.471692 3.762103 3.046694 4.026930 3.371085 15 H 2.709808 4.450445 4.026930 3.046694 2.561068 16 H 3.376140 4.963175 3.735668 2.422434 3.760088 11 12 13 14 15 11 H 0.000000 12 H 2.984951 0.000000 13 H 4.963175 3.760088 0.000000 14 H 4.450444 2.561068 1.808750 0.000000 15 H 3.762103 3.371085 2.980555 2.193592 0.000000 16 H 4.247337 4.443262 2.558421 2.980556 1.808750 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 -1.073489 1.206933 -0.176972 2 6 0 -1.392538 -0.000693 0.413476 3 6 0 -1.073339 -1.205789 -0.178544 4 6 0 1.073340 -1.205788 -0.178544 5 6 0 1.392538 -0.000692 0.413476 6 6 0 1.073487 1.206934 -0.176972 7 1 0 -1.288536 2.124422 0.336825 8 1 0 -1.580472 -0.002547 1.472942 9 1 0 1.580472 -0.002545 1.472942 10 1 0 1.095268 1.279691 -1.248686 11 1 0 1.288533 2.124423 0.336825 12 1 0 -1.095270 1.279690 -1.248686 13 1 0 -1.279209 -2.122904 0.340901 14 1 0 -1.096795 -1.281377 -1.249739 15 1 0 1.096797 -1.281376 -1.249739 16 1 0 1.279212 -2.122902 0.340902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5371418 3.7405034 2.3725042 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6572978406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000147 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724639. 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. SCF Done: E(RHF) = -231.602771043 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 -0.000547178 -0.000770809 -0.000532020 2 6 0.000211181 0.000752058 -0.000121488 3 6 -0.000314748 -0.000628839 0.000275540 4 6 -0.000549307 -0.000269991 0.000442624 5 6 0.000654500 0.000073697 -0.000437255 6 6 -0.001072615 0.000033333 -0.000157693 7 1 0.000752802 -0.000009130 0.000045803 8 1 0.000493624 -0.000150338 -0.000022783 9 1 0.000109191 0.000437995 0.000251012 10 1 -0.000003826 0.000068936 0.000081597 11 1 0.000371363 0.000574644 0.000317457 12 1 0.000083163 -0.000064214 0.000019642 13 1 -0.000099386 -0.000063188 -0.000021036 14 1 0.000108640 -0.000118604 -0.000133775 15 1 -0.000091611 0.000187864 0.000008854 16 1 -0.000105793 -0.000053412 -0.000016479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072615 RMS 0.000369525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001081708 RMS 0.000227766 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 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 --- -0.04351 0.00582 0.01400 0.01782 0.01974 Eigenvalues --- 0.02469 0.03690 0.04054 0.05248 0.06213 Eigenvalues --- 0.06286 0.06429 0.06595 0.07224 0.07833 Eigenvalues --- 0.07943 0.08284 0.08497 0.08699 0.08810 Eigenvalues --- 0.09673 0.13740 0.15027 0.15521 0.15895 Eigenvalues --- 0.18329 0.19248 0.24693 0.34419 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34445 0.34480 Eigenvalues --- 0.34597 0.35262 0.38560 0.40555 0.40669 Eigenvalues --- 0.44224 0.457851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D4 1 0.60445 -0.47007 -0.16074 0.16073 -0.15207 D42 D20 D36 D17 D35 1 0.15206 -0.14457 0.14456 -0.13997 0.13996 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03703 0.09553 0.00023 -0.04351 2 R2 -0.60773 -0.47007 0.00000 0.00582 3 R3 0.00050 0.00238 0.00000 0.01400 4 R4 -0.00031 -0.00375 0.00012 0.01782 5 R5 -0.04938 -0.08315 0.00000 0.01974 6 R6 -0.00258 0.01192 -0.00024 0.02469 7 R7 0.50730 0.60445 -0.00059 0.03690 8 R8 -0.00689 -0.00508 0.00000 0.04054 9 R9 -0.00586 -0.00863 0.00000 0.05248 10 R10 -0.04937 -0.08315 -0.00012 0.06213 11 R11 -0.00586 -0.00863 0.00000 0.06286 12 R12 -0.00689 -0.00508 0.00000 0.06429 13 R13 0.03703 0.09554 0.00000 0.06595 14 R14 -0.00258 0.01192 -0.00016 0.07224 15 R15 -0.00031 -0.00375 0.00000 0.07833 16 R16 0.00050 0.00238 -0.00008 0.07943 17 A1 0.13917 0.08079 0.00000 0.08284 18 A2 -0.02291 -0.04022 -0.00001 0.08497 19 A3 0.00941 -0.04223 0.00000 0.08699 20 A4 -0.13097 0.03239 0.00006 0.08810 21 A5 -0.00438 0.07460 0.00023 0.09673 22 A6 0.00983 -0.01415 -0.00058 0.13740 23 A7 -0.00564 0.00427 0.00000 0.15027 24 A8 -0.03812 -0.01134 0.00028 0.15521 25 A9 0.00136 0.00928 0.00000 0.15895 26 A10 -0.07252 -0.11459 -0.00075 0.18329 27 A11 0.03614 0.05405 0.00000 0.19248 28 A12 0.02680 0.04333 -0.00028 0.24693 29 A13 -0.07190 -0.05557 -0.00008 0.34419 30 A14 -0.00139 -0.08509 0.00000 0.34437 31 A15 0.01216 0.03262 0.00000 0.34437 32 A16 -0.07252 -0.11459 0.00000 0.34441 33 A17 -0.00139 -0.08509 0.00000 0.34441 34 A18 -0.07191 -0.05557 0.00004 0.34445 35 A19 0.02680 0.04333 0.00006 0.34480 36 A20 0.03614 0.05405 0.00000 0.34597 37 A21 0.01216 0.03262 -0.00014 0.35262 38 A22 -0.00565 0.00427 0.00000 0.38560 39 A23 0.00136 0.00928 0.00060 0.40555 40 A24 -0.03812 -0.01134 0.00000 0.40669 41 A25 0.13918 0.08078 0.00110 0.44224 42 A26 -0.00438 0.07461 0.00116 0.45785 43 A27 -0.13101 0.03239 0.000001000.00000 44 A28 0.00940 -0.04223 0.000001000.00000 45 A29 -0.02290 -0.04022 0.000001000.00000 46 A30 0.00983 -0.01415 0.000001000.00000 47 D1 0.01345 -0.08229 0.000001000.00000 48 D2 -0.11872 -0.07362 0.000001000.00000 49 D3 0.08927 -0.16074 0.000001000.00000 50 D4 -0.04289 -0.15207 0.000001000.00000 51 D5 0.09370 0.04026 0.000001000.00000 52 D6 -0.03846 0.04893 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03081 -0.00968 0.000001000.00000 55 D9 0.02424 -0.00275 0.000001000.00000 56 D10 -0.02425 0.00276 0.000001000.00000 57 D11 0.00656 -0.00692 0.000001000.00000 58 D12 -0.00001 0.00000 0.000001000.00000 59 D13 -0.03082 0.00969 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00658 0.00693 0.000001000.00000 62 D16 -0.12009 -0.01613 0.000001000.00000 63 D17 -0.24325 -0.13997 0.000001000.00000 64 D18 -0.08387 0.13937 0.000001000.00000 65 D19 0.01975 -0.02073 0.000001000.00000 66 D20 -0.10342 -0.14457 0.000001000.00000 67 D21 0.05597 0.13477 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01563 -0.00186 0.000001000.00000 70 D24 -0.01935 -0.00949 0.000001000.00000 71 D25 0.01935 0.00950 0.000001000.00000 72 D26 0.00372 0.00764 0.000001000.00000 73 D27 0.00000 0.00001 0.000001000.00000 74 D28 0.01563 0.00187 0.000001000.00000 75 D29 0.00000 0.00001 0.000001000.00000 76 D30 -0.00372 -0.00763 0.000001000.00000 77 D31 0.12010 0.01612 0.000001000.00000 78 D32 -0.01976 0.02072 0.000001000.00000 79 D33 0.08388 -0.13937 0.000001000.00000 80 D34 -0.05598 -0.13477 0.000001000.00000 81 D35 0.24327 0.13996 0.000001000.00000 82 D36 0.10341 0.14456 0.000001000.00000 83 D37 -0.01345 0.08229 0.000001000.00000 84 D38 -0.09371 -0.04027 0.000001000.00000 85 D39 -0.08931 0.16073 0.000001000.00000 86 D40 0.11873 0.07362 0.000001000.00000 87 D41 0.03847 -0.04894 0.000001000.00000 88 D42 0.04288 0.15206 0.000001000.00000 RFO step: Lambda0=1.210376067D-06 Lambda=-2.67716381D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00327627 RMS(Int)= 0.00000816 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61082 0.00002 0.00000 -0.00033 -0.00033 2.61049 R2 4.05720 -0.00108 0.00000 0.00045 0.00045 4.05765 R3 2.02828 0.00046 0.00000 0.00023 0.00023 2.02851 R4 2.03032 -0.00007 0.00000 -0.00025 -0.00025 2.03007 R5 2.60798 0.00078 0.00000 0.00241 0.00241 2.61039 R6 2.03336 0.00025 0.00000 0.00011 0.00011 2.03347 R7 4.05664 -0.00027 0.00000 -0.00467 -0.00467 4.05197 R8 2.02942 0.00001 0.00000 0.00006 0.00006 2.02947 R9 2.02978 0.00002 0.00000 0.00013 0.00013 2.02992 R10 2.60798 0.00078 0.00000 0.00241 0.00241 2.61039 R11 2.02978 0.00002 0.00000 0.00013 0.00013 2.02992 R12 2.02942 0.00001 0.00000 0.00006 0.00006 2.02947 R13 2.61082 0.00002 0.00000 -0.00033 -0.00033 2.61049 R14 2.03336 0.00025 0.00000 0.00011 0.00011 2.03347 R15 2.03032 -0.00007 0.00000 -0.00025 -0.00025 2.03007 R16 2.02828 0.00046 0.00000 0.00023 0.00023 2.02851 A1 1.80383 0.00006 0.00000 -0.00102 -0.00102 1.80281 A2 2.09016 -0.00006 0.00000 -0.00033 -0.00034 2.08982 A3 2.07238 0.00010 0.00000 0.00169 0.00168 2.07406 A4 1.77252 -0.00041 0.00000 -0.00517 -0.00517 1.76734 A5 1.59107 0.00006 0.00000 0.00062 0.00062 1.59169 A6 1.99935 0.00012 0.00000 0.00167 0.00166 2.00101 A7 2.12529 -0.00001 0.00000 0.00121 0.00120 2.12650 A8 2.05177 -0.00013 0.00000 -0.00142 -0.00142 2.05035 A9 2.05022 0.00010 0.00000 -0.00117 -0.00117 2.04906 A10 1.80420 -0.00017 0.00000 -0.00026 -0.00026 1.80394 A11 2.08734 0.00012 0.00000 -0.00056 -0.00057 2.08677 A12 2.07625 -0.00002 0.00000 0.00056 0.00056 2.07682 A13 1.76369 -0.00004 0.00000 -0.00335 -0.00335 1.76034 A14 1.59264 0.00003 0.00000 0.00183 0.00183 1.59446 A15 2.00214 -0.00002 0.00000 0.00102 0.00102 2.00316 A16 1.80420 -0.00017 0.00000 -0.00026 -0.00026 1.80394 A17 1.59264 0.00003 0.00000 0.00183 0.00183 1.59446 A18 1.76369 -0.00004 0.00000 -0.00335 -0.00335 1.76034 A19 2.07625 -0.00002 0.00000 0.00056 0.00056 2.07682 A20 2.08734 0.00012 0.00000 -0.00056 -0.00057 2.08677 A21 2.00214 -0.00002 0.00000 0.00102 0.00102 2.00316 A22 2.12529 -0.00001 0.00000 0.00121 0.00120 2.12650 A23 2.05022 0.00010 0.00000 -0.00117 -0.00117 2.04906 A24 2.05177 -0.00013 0.00000 -0.00142 -0.00142 2.05035 A25 1.80383 0.00006 0.00000 -0.00102 -0.00102 1.80281 A26 1.59107 0.00006 0.00000 0.00062 0.00062 1.59169 A27 1.77252 -0.00041 0.00000 -0.00517 -0.00517 1.76734 A28 2.07238 0.00010 0.00000 0.00169 0.00168 2.07406 A29 2.09016 -0.00006 0.00000 -0.00033 -0.00034 2.08982 A30 1.99935 0.00012 0.00000 0.00167 0.00166 2.00101 D1 -1.13007 -0.00017 0.00000 -0.00049 -0.00049 -1.13056 D2 1.64950 -0.00028 0.00000 -0.00504 -0.00504 1.64446 D3 -3.08299 0.00032 0.00000 0.00686 0.00686 -3.07613 D4 -0.30342 0.00022 0.00000 0.00230 0.00230 -0.30112 D5 0.59526 -0.00003 0.00000 0.00019 0.00019 0.59544 D6 -2.90836 -0.00013 0.00000 -0.00437 -0.00437 -2.91273 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09334 0.00013 0.00000 0.00177 0.00176 2.09510 D9 -2.17635 0.00022 0.00000 0.00301 0.00300 -2.17334 D10 2.17635 -0.00022 0.00000 -0.00301 -0.00300 2.17335 D11 -2.01350 -0.00009 0.00000 -0.00124 -0.00124 -2.01474 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09334 -0.00013 0.00000 -0.00176 -0.00176 -2.09510 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01350 0.00009 0.00000 0.00124 0.00124 2.01474 D16 1.13025 0.00006 0.00000 0.00087 0.00087 1.13112 D17 3.07107 -0.00004 0.00000 -0.00375 -0.00375 3.06732 D18 -0.59842 0.00013 0.00000 -0.00133 -0.00133 -0.59975 D19 -1.64962 0.00021 0.00000 0.00547 0.00547 -1.64415 D20 0.29120 0.00010 0.00000 0.00085 0.00085 0.29205 D21 2.90489 0.00027 0.00000 0.00327 0.00327 2.90816 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09788 0.00004 0.00000 -0.00107 -0.00107 -2.09895 D24 2.16962 0.00006 0.00000 -0.00214 -0.00213 2.16749 D25 -2.16962 -0.00006 0.00000 0.00214 0.00213 -2.16749 D26 2.01569 -0.00002 0.00000 0.00107 0.00106 2.01675 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09788 -0.00004 0.00000 0.00107 0.00107 2.09895 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01569 0.00002 0.00000 -0.00107 -0.00106 -2.01675 D31 -1.13025 -0.00006 0.00000 -0.00087 -0.00087 -1.13112 D32 1.64962 -0.00021 0.00000 -0.00547 -0.00547 1.64415 D33 0.59842 -0.00013 0.00000 0.00133 0.00133 0.59975 D34 -2.90489 -0.00027 0.00000 -0.00327 -0.00327 -2.90816 D35 -3.07107 0.00004 0.00000 0.00375 0.00375 -3.06732 D36 -0.29120 -0.00010 0.00000 -0.00085 -0.00085 -0.29205 D37 1.13007 0.00017 0.00000 0.00049 0.00049 1.13055 D38 -0.59526 0.00003 0.00000 -0.00019 -0.00019 -0.59544 D39 3.08299 -0.00032 0.00000 -0.00686 -0.00686 3.07613 D40 -1.64950 0.00028 0.00000 0.00504 0.00504 -1.64446 D41 2.90836 0.00013 0.00000 0.00437 0.00437 2.91273 D42 0.30342 -0.00022 0.00000 -0.00230 -0.00230 0.30112 Item Value Threshold Converged? Maximum Force 0.001082 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.010665 0.001800 NO RMS Displacement 0.003277 0.001200 NO Predicted change in Energy=-1.277496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165577 5.197216 -1.847277 2 6 0 0.891696 4.820208 -0.546834 3 6 0 0.076627 3.743374 -0.256584 4 6 0 1.169504 2.070865 -1.035019 5 6 0 2.309897 2.649833 -1.556991 6 6 0 2.259987 3.522363 -2.626803 7 1 0 1.851181 6.001492 -2.035338 8 1 0 1.575056 5.144550 0.218503 9 1 0 3.179332 2.689410 -0.924191 10 1 0 1.520041 3.365095 -3.389560 11 1 0 3.159281 3.999616 -2.967069 12 1 0 0.402754 5.074955 -2.593740 13 1 0 -0.056901 3.440072 0.764959 14 1 0 -0.756077 3.531958 -0.901396 15 1 0 0.362711 1.819795 -1.698288 16 1 0 1.242236 1.451908 -0.160392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381411 0.000000 3 C 2.414492 1.381359 0.000000 4 C 3.230146 2.806134 2.144208 0.000000 5 C 2.807649 2.782488 2.806134 1.381359 0.000000 6 C 2.147214 2.807649 3.230146 2.414492 1.381411 7 H 1.073444 2.128777 3.378181 4.112803 3.416557 8 H 2.106631 1.076067 2.105776 3.344148 3.148966 9 H 3.346100 3.148965 3.344147 2.105776 1.076067 10 H 2.420940 3.254729 3.470170 2.709570 2.119855 11 H 2.581286 3.416556 4.112803 3.378181 2.128776 12 H 1.074269 2.119855 2.709569 3.470168 3.254729 13 H 3.377245 2.127302 1.073951 2.572686 3.408469 14 H 2.713029 2.121428 1.074186 2.420849 3.257015 15 H 3.474732 3.257015 2.420849 1.074186 2.121428 16 H 4.108380 3.408469 2.572686 1.073951 2.127301 6 7 8 9 10 6 C 0.000000 7 H 2.581286 0.000000 8 H 3.346100 2.427014 0.000000 9 H 2.106631 3.737449 3.147565 0.000000 10 H 1.074269 2.982308 4.023383 3.047597 0.000000 11 H 1.073444 2.566468 3.737447 2.427013 1.807824 12 H 2.420940 1.807824 3.047597 4.023382 2.192095 13 H 4.108380 4.247743 2.422219 3.726919 4.444367 14 H 3.474732 3.765929 3.047755 4.024656 3.376317 15 H 2.713030 4.451487 4.024657 3.047755 2.566664 16 H 3.377245 4.958322 3.726921 2.422218 3.763640 11 12 13 14 15 11 H 0.000000 12 H 2.982310 0.000000 13 H 4.958321 3.763639 0.000000 14 H 4.451487 2.566662 1.809428 0.000000 15 H 3.765930 3.376315 2.978079 2.195046 0.000000 16 H 4.247742 4.444365 2.548887 2.978079 1.809428 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 -1.073607 1.207549 -0.177505 2 6 0 -1.391244 -0.000195 0.413053 3 6 0 -1.072104 -1.206943 -0.178608 4 6 0 1.072104 -1.206943 -0.178609 5 6 0 1.391244 -0.000195 0.413053 6 6 0 1.073607 1.207549 -0.177505 7 1 0 -1.283234 2.124571 0.339609 8 1 0 -1.573783 -0.001508 1.473524 9 1 0 1.573782 -0.001510 1.473524 10 1 0 1.096048 1.282149 -1.248945 11 1 0 1.283234 2.124570 0.339612 12 1 0 -1.096047 1.282147 -1.248946 13 1 0 -1.274444 -2.123160 0.343862 14 1 0 -1.097523 -1.284515 -1.249688 15 1 0 1.097522 -1.284515 -1.249689 16 1 0 1.274443 -2.123161 0.343861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5312774 3.7466739 2.3735844 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6626840903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000113 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724695. 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. SCF Done: E(RHF) = -231.602787573 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 -0.000644951 -0.000648158 0.000163126 2 6 -0.000039414 0.000433910 -0.000291815 3 6 0.000538995 -0.000574201 -0.000182776 4 6 -0.000265209 0.000656576 0.000390074 5 6 0.000218014 0.000039956 -0.000475172 6 6 -0.000764846 -0.000464706 0.000248561 7 1 0.000428838 0.000089041 0.000052743 8 1 0.000358785 -0.000079363 0.000037864 9 1 0.000123285 0.000281010 0.000205570 10 1 -0.000033352 0.000047841 0.000035098 11 1 0.000296347 0.000291804 0.000147068 12 1 0.000035009 -0.000056767 -0.000013598 13 1 -0.000308216 0.000145851 -0.000040676 14 1 0.000063983 0.000027002 -0.000033291 15 1 0.000039921 0.000063871 -0.000016160 16 1 -0.000047188 -0.000253666 -0.000226616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764846 RMS 0.000306241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503069 RMS 0.000154525 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04492 0.00583 0.01402 0.01607 0.01978 Eigenvalues --- 0.02180 0.04060 0.04444 0.05256 0.05800 Eigenvalues --- 0.06280 0.06416 0.06588 0.07236 0.07848 Eigenvalues --- 0.07938 0.08281 0.08571 0.08684 0.08687 Eigenvalues --- 0.09586 0.12844 0.15008 0.15345 0.15886 Eigenvalues --- 0.18004 0.19256 0.24759 0.34417 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34446 0.34500 Eigenvalues --- 0.34597 0.35259 0.38554 0.39862 0.40673 Eigenvalues --- 0.43872 0.459871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D4 1 0.60300 -0.43714 -0.19935 0.19934 -0.16474 D42 D20 D36 D33 D18 1 0.16473 -0.16059 0.16059 -0.13416 0.13415 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03702 0.09785 -0.00036 -0.04492 2 R2 -0.60737 -0.43714 0.00000 0.00583 3 R3 0.00053 -0.00332 0.00000 0.01402 4 R4 -0.00032 -0.00117 0.00013 0.01607 5 R5 -0.04912 -0.10154 0.00000 0.01978 6 R6 -0.00256 0.00760 -0.00024 0.02180 7 R7 0.50703 0.60300 0.00000 0.04060 8 R8 -0.00687 -0.00496 0.00011 0.04444 9 R9 -0.00583 -0.00903 0.00000 0.05256 10 R10 -0.04911 -0.10154 -0.00015 0.05800 11 R11 -0.00583 -0.00903 0.00000 0.06280 12 R12 -0.00687 -0.00496 0.00000 0.06416 13 R13 0.03702 0.09785 0.00000 0.06588 14 R14 -0.00256 0.00760 -0.00008 0.07236 15 R15 -0.00032 -0.00117 0.00000 0.07848 16 R16 0.00053 -0.00332 -0.00009 0.07938 17 A1 0.13888 0.08175 0.00000 0.08281 18 A2 -0.02243 -0.03506 0.00000 0.08571 19 A3 0.00944 -0.05230 0.00012 0.08684 20 A4 -0.13167 0.06984 0.00000 0.08687 21 A5 -0.00443 0.06676 0.00010 0.09586 22 A6 0.00981 -0.02466 -0.00036 0.12844 23 A7 -0.00562 0.00001 0.00000 0.15008 24 A8 -0.03853 0.00010 0.00010 0.15345 25 A9 0.00114 0.01042 0.00000 0.15886 26 A10 -0.07264 -0.10490 -0.00031 0.18004 27 A11 0.03578 0.04548 0.00000 0.19256 28 A12 0.02686 0.04475 -0.00060 0.24759 29 A13 -0.07236 -0.04313 -0.00004 0.34417 30 A14 -0.00094 -0.09134 0.00000 0.34437 31 A15 0.01219 0.03115 0.00000 0.34437 32 A16 -0.07264 -0.10490 0.00000 0.34441 33 A17 -0.00094 -0.09134 0.00000 0.34441 34 A18 -0.07236 -0.04313 -0.00001 0.34446 35 A19 0.02686 0.04475 -0.00004 0.34500 36 A20 0.03579 0.04548 0.00000 0.34597 37 A21 0.01219 0.03115 -0.00001 0.35259 38 A22 -0.00563 0.00001 0.00000 0.38554 39 A23 0.00114 0.01042 0.00099 0.39862 40 A24 -0.03853 0.00010 0.00000 0.40673 41 A25 0.13889 0.08174 0.00042 0.43872 42 A26 -0.00443 0.06677 -0.00027 0.45987 43 A27 -0.13171 0.06983 0.000001000.00000 44 A28 0.00944 -0.05231 0.000001000.00000 45 A29 -0.02241 -0.03505 0.000001000.00000 46 A30 0.00981 -0.02466 0.000001000.00000 47 D1 0.01318 -0.07124 0.000001000.00000 48 D2 -0.11929 -0.03664 0.000001000.00000 49 D3 0.08996 -0.19935 0.000001000.00000 50 D4 -0.04250 -0.16474 0.000001000.00000 51 D5 0.09352 0.03956 0.000001000.00000 52 D6 -0.03895 0.07417 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03088 -0.02223 0.000001000.00000 55 D9 0.02441 -0.02393 0.000001000.00000 56 D10 -0.02443 0.02393 0.000001000.00000 57 D11 0.00646 0.00170 0.000001000.00000 58 D12 -0.00001 0.00000 0.000001000.00000 59 D13 -0.03089 0.02223 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00647 -0.00170 0.000001000.00000 62 D16 -0.11963 -0.02267 0.000001000.00000 63 D17 -0.24339 -0.12807 0.000001000.00000 64 D18 -0.08381 0.13415 0.000001000.00000 65 D19 0.02065 -0.05520 0.000001000.00000 66 D20 -0.10311 -0.16059 0.000001000.00000 67 D21 0.05647 0.10163 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01564 -0.00281 0.000001000.00000 70 D24 -0.01938 -0.00920 0.000001000.00000 71 D25 0.01939 0.00920 0.000001000.00000 72 D26 0.00375 0.00640 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01564 0.00281 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00374 -0.00639 0.000001000.00000 77 D31 0.11963 0.02266 0.000001000.00000 78 D32 -0.02066 0.05520 0.000001000.00000 79 D33 0.08382 -0.13416 0.000001000.00000 80 D34 -0.05648 -0.10163 0.000001000.00000 81 D35 0.24340 0.12806 0.000001000.00000 82 D36 0.10310 0.16059 0.000001000.00000 83 D37 -0.01318 0.07125 0.000001000.00000 84 D38 -0.09353 -0.03957 0.000001000.00000 85 D39 -0.09000 0.19934 0.000001000.00000 86 D40 0.11931 0.03664 0.000001000.00000 87 D41 0.03896 -0.07418 0.000001000.00000 88 D42 0.04249 0.16473 0.000001000.00000 RFO step: Lambda0=2.953641063D-06 Lambda=-1.09179500D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159028 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 -0.00050 0.00000 -0.00053 -0.00053 2.60996 R2 4.05765 -0.00047 0.00000 -0.00739 -0.00739 4.05025 R3 2.02851 0.00033 0.00000 0.00046 0.00046 2.02897 R4 2.03007 -0.00001 0.00000 -0.00010 -0.00010 2.02997 R5 2.61039 0.00000 0.00000 -0.00083 -0.00083 2.60956 R6 2.03347 0.00023 0.00000 0.00045 0.00045 2.03393 R7 4.05197 -0.00038 0.00000 0.00427 0.00427 4.05624 R8 2.02947 -0.00004 0.00000 -0.00019 -0.00019 2.02929 R9 2.02992 -0.00003 0.00000 -0.00018 -0.00018 2.02974 R10 2.61039 0.00000 0.00000 -0.00083 -0.00083 2.60956 R11 2.02992 -0.00003 0.00000 -0.00018 -0.00018 2.02974 R12 2.02947 -0.00004 0.00000 -0.00019 -0.00019 2.02929 R13 2.61049 -0.00050 0.00000 -0.00053 -0.00053 2.60996 R14 2.03347 0.00023 0.00000 0.00045 0.00045 2.03393 R15 2.03007 -0.00001 0.00000 -0.00010 -0.00010 2.02997 R16 2.02851 0.00033 0.00000 0.00046 0.00046 2.02897 A1 1.80281 0.00009 0.00000 0.00169 0.00169 1.80450 A2 2.08982 -0.00008 0.00000 -0.00181 -0.00181 2.08801 A3 2.07406 0.00006 0.00000 0.00023 0.00022 2.07428 A4 1.76734 -0.00019 0.00000 -0.00076 -0.00076 1.76658 A5 1.59169 -0.00001 0.00000 0.00096 0.00096 1.59265 A6 2.00101 0.00008 0.00000 0.00071 0.00071 2.00172 A7 2.12650 -0.00032 0.00000 -0.00119 -0.00120 2.12530 A8 2.05035 0.00009 0.00000 -0.00035 -0.00035 2.05000 A9 2.04906 0.00020 0.00000 0.00006 0.00006 2.04912 A10 1.80394 0.00002 0.00000 -0.00058 -0.00058 1.80335 A11 2.08677 0.00006 0.00000 0.00062 0.00062 2.08739 A12 2.07682 -0.00009 0.00000 -0.00030 -0.00030 2.07652 A13 1.76034 0.00008 0.00000 -0.00078 -0.00078 1.75956 A14 1.59446 0.00003 0.00000 -0.00053 -0.00053 1.59393 A15 2.00316 -0.00004 0.00000 0.00063 0.00063 2.00379 A16 1.80394 0.00002 0.00000 -0.00058 -0.00058 1.80335 A17 1.59446 0.00003 0.00000 -0.00053 -0.00053 1.59393 A18 1.76034 0.00008 0.00000 -0.00078 -0.00078 1.75956 A19 2.07682 -0.00009 0.00000 -0.00030 -0.00030 2.07652 A20 2.08677 0.00006 0.00000 0.00062 0.00062 2.08739 A21 2.00316 -0.00004 0.00000 0.00063 0.00063 2.00379 A22 2.12650 -0.00032 0.00000 -0.00119 -0.00120 2.12530 A23 2.04906 0.00020 0.00000 0.00006 0.00006 2.04912 A24 2.05035 0.00009 0.00000 -0.00035 -0.00035 2.05000 A25 1.80281 0.00009 0.00000 0.00169 0.00169 1.80450 A26 1.59169 -0.00001 0.00000 0.00096 0.00096 1.59265 A27 1.76734 -0.00019 0.00000 -0.00076 -0.00076 1.76658 A28 2.07406 0.00006 0.00000 0.00023 0.00022 2.07428 A29 2.08982 -0.00008 0.00000 -0.00181 -0.00181 2.08801 A30 2.00101 0.00008 0.00000 0.00071 0.00071 2.00172 D1 -1.13056 -0.00008 0.00000 -0.00008 -0.00008 -1.13063 D2 1.64446 -0.00012 0.00000 -0.00460 -0.00460 1.63986 D3 -3.07613 0.00013 0.00000 0.00055 0.00055 -3.07559 D4 -0.30112 0.00009 0.00000 -0.00397 -0.00397 -0.30509 D5 0.59544 -0.00002 0.00000 0.00214 0.00214 0.59758 D6 -2.91273 -0.00006 0.00000 -0.00238 -0.00238 -2.91511 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09510 0.00008 0.00000 0.00078 0.00078 2.09588 D9 -2.17334 0.00013 0.00000 0.00164 0.00164 -2.17170 D10 2.17335 -0.00013 0.00000 -0.00164 -0.00164 2.17171 D11 -2.01474 -0.00005 0.00000 -0.00086 -0.00086 -2.01560 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09510 -0.00008 0.00000 -0.00078 -0.00078 -2.09588 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01474 0.00005 0.00000 0.00086 0.00086 2.01561 D16 1.13112 0.00004 0.00000 -0.00107 -0.00107 1.13006 D17 3.06732 0.00019 0.00000 -0.00215 -0.00215 3.06517 D18 -0.59975 0.00002 0.00000 0.00002 0.00002 -0.59973 D19 -1.64415 0.00011 0.00000 0.00353 0.00353 -1.64062 D20 0.29205 0.00026 0.00000 0.00245 0.00245 0.29450 D21 2.90816 0.00009 0.00000 0.00462 0.00462 2.91278 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09895 0.00008 0.00000 0.00056 0.00056 -2.09839 D24 2.16749 0.00011 0.00000 0.00013 0.00013 2.16761 D25 -2.16749 -0.00011 0.00000 -0.00012 -0.00012 -2.16761 D26 2.01675 -0.00003 0.00000 0.00044 0.00043 2.01719 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09895 -0.00008 0.00000 -0.00056 -0.00056 2.09839 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01675 0.00003 0.00000 -0.00043 -0.00043 -2.01718 D31 -1.13112 -0.00004 0.00000 0.00106 0.00106 -1.13006 D32 1.64415 -0.00011 0.00000 -0.00353 -0.00353 1.64062 D33 0.59975 -0.00002 0.00000 -0.00002 -0.00002 0.59973 D34 -2.90816 -0.00009 0.00000 -0.00462 -0.00462 -2.91278 D35 -3.06732 -0.00019 0.00000 0.00215 0.00215 -3.06517 D36 -0.29205 -0.00026 0.00000 -0.00245 -0.00245 -0.29450 D37 1.13055 0.00008 0.00000 0.00007 0.00008 1.13063 D38 -0.59544 0.00002 0.00000 -0.00214 -0.00214 -0.59759 D39 3.07613 -0.00013 0.00000 -0.00055 -0.00055 3.07558 D40 -1.64446 0.00012 0.00000 0.00460 0.00460 -1.63987 D41 2.91273 0.00006 0.00000 0.00238 0.00238 2.91510 D42 0.30112 -0.00009 0.00000 0.00397 0.00397 0.30509 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.005967 0.001800 NO RMS Displacement 0.001591 0.001200 NO Predicted change in Energy=-3.979486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165761 5.195021 -1.847693 2 6 0 0.891633 4.820503 -0.546882 3 6 0 0.076215 3.744528 -0.256528 4 6 0 1.170242 2.070256 -1.035786 5 6 0 2.310084 2.649746 -1.557216 6 6 0 2.258178 3.523221 -2.625797 7 1 0 1.852457 5.998808 -2.035240 8 1 0 1.577672 5.142636 0.217330 9 1 0 3.178632 2.692568 -0.923001 10 1 0 1.518853 3.365210 -3.388930 11 1 0 3.157799 4.001158 -2.965000 12 1 0 0.402506 5.073625 -2.593780 13 1 0 -0.057112 3.440426 0.764698 14 1 0 -0.755844 3.533110 -0.902016 15 1 0 0.363509 1.820085 -1.699313 16 1 0 1.242318 1.451809 -0.160865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381129 0.000000 3 C 2.413057 1.380918 0.000000 4 C 3.228524 2.807224 2.146467 0.000000 5 C 2.805758 2.782978 2.807224 1.380918 0.000000 6 C 2.143301 2.805758 3.228525 2.413057 1.381129 7 H 1.073685 2.127627 3.376482 4.110699 3.413817 8 H 2.106355 1.076308 2.105617 3.343025 3.146418 9 H 3.342002 3.146417 3.343022 2.105616 1.076308 10 H 2.418325 3.254001 3.469442 2.708454 2.119696 11 H 2.577189 3.413815 4.110698 3.376482 2.127626 12 H 1.074216 2.119695 2.708452 3.469436 3.253999 13 H 3.376182 2.127198 1.073852 2.574006 3.408824 14 H 2.710870 2.120774 1.074092 2.422322 3.257228 15 H 3.472149 3.257227 2.422323 1.074092 2.120774 16 H 4.106444 3.408825 2.574006 1.073852 2.127198 6 7 8 9 10 6 C 0.000000 7 H 2.577188 0.000000 8 H 3.342000 2.425409 0.000000 9 H 2.106355 3.731895 3.141061 0.000000 10 H 1.074216 2.979867 4.020922 3.047641 0.000000 11 H 1.073685 2.561050 3.731890 2.425408 1.808394 12 H 2.418325 1.808394 3.047641 4.020921 2.190246 13 H 4.106444 4.246343 2.422736 3.725273 4.443192 14 H 3.472153 3.763920 3.047754 4.023314 3.374490 15 H 2.710870 4.448769 4.023314 3.047754 2.564574 16 H 3.376182 4.955880 3.725278 2.422735 3.762709 11 12 13 14 15 11 H 0.000000 12 H 2.979870 0.000000 13 H 4.955878 3.762707 0.000000 14 H 4.448772 2.564571 1.809628 0.000000 15 H 3.763921 3.374480 2.978889 2.196154 0.000000 16 H 4.246342 4.443187 2.549467 2.978887 1.809628 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 -1.071649 1.206659 -0.177859 2 6 0 -1.391489 0.000045 0.413159 3 6 0 -1.073236 -1.206398 -0.178573 4 6 0 1.073232 -1.206400 -0.178575 5 6 0 1.391489 0.000040 0.413159 6 6 0 1.071652 1.206657 -0.177857 7 1 0 -1.280523 2.123528 0.340333 8 1 0 -1.570531 -0.000675 1.474471 9 1 0 1.570530 -0.000683 1.474470 10 1 0 1.095126 1.281365 -1.249215 11 1 0 1.280527 2.123523 0.340340 12 1 0 -1.095120 1.281363 -1.249218 13 1 0 -1.274736 -2.122810 0.343676 14 1 0 -1.098080 -1.283207 -1.249627 15 1 0 1.098074 -1.283207 -1.249629 16 1 0 1.274731 -2.122814 0.343671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350838 3.7480261 2.3754459 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7247771044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724695. 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. SCF Done: E(RHF) = -231.602793624 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000106555 -0.000357808 -0.000733073 2 6 -0.000012777 -0.000429583 0.000518140 3 6 0.000380051 -0.000056289 0.000050027 4 6 0.000156344 0.000285971 0.000209369 5 6 -0.000155930 -0.000210374 0.000620199 6 6 -0.000504592 0.000577516 -0.000297777 7 1 0.000219609 0.000032774 -0.000099007 8 1 0.000102546 0.000014606 -0.000011192 9 1 0.000056747 0.000084695 0.000021415 10 1 0.000061247 -0.000073994 -0.000075661 11 1 0.000094937 0.000223558 -0.000010271 12 1 -0.000057413 0.000107650 0.000008842 13 1 -0.000320696 0.000097987 0.000006804 14 1 0.000019869 -0.000079246 -0.000052333 15 1 -0.000072826 0.000062600 0.000013672 16 1 -0.000073670 -0.000280064 -0.000169153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733073 RMS 0.000248904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710246 RMS 0.000143017 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06440 0.00582 0.01401 0.01831 0.01981 Eigenvalues --- 0.02072 0.04066 0.04193 0.05258 0.05757 Eigenvalues --- 0.06279 0.06416 0.06588 0.07371 0.07850 Eigenvalues --- 0.07927 0.08282 0.08686 0.08718 0.08896 Eigenvalues --- 0.09584 0.12547 0.14985 0.15301 0.15895 Eigenvalues --- 0.17936 0.19256 0.24481 0.34419 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34446 0.34502 Eigenvalues --- 0.34597 0.35249 0.38557 0.39211 0.40671 Eigenvalues --- 0.44476 0.467271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D42 D17 1 0.55275 -0.52907 -0.16110 0.16106 -0.14169 D35 D3 D39 D34 D21 1 0.14167 -0.14039 0.14037 -0.13654 0.13652 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03692 0.13458 0.00040 -0.06440 2 R2 -0.60695 -0.52907 0.00000 0.00582 3 R3 0.00061 -0.00282 0.00000 0.01401 4 R4 -0.00029 0.00001 -0.00016 0.01831 5 R5 -0.04904 -0.10214 0.00000 0.01981 6 R6 -0.00249 0.00324 0.00025 0.02072 7 R7 0.50762 0.55275 0.00000 0.04066 8 R8 -0.00684 -0.00339 0.00016 0.04193 9 R9 -0.00580 -0.00599 0.00000 0.05258 10 R10 -0.04904 -0.10214 -0.00014 0.05757 11 R11 -0.00580 -0.00599 0.00000 0.06279 12 R12 -0.00684 -0.00339 0.00000 0.06416 13 R13 0.03692 0.13458 0.00000 0.06588 14 R14 -0.00249 0.00324 -0.00001 0.07371 15 R15 -0.00029 0.00001 0.00000 0.07850 16 R16 0.00061 -0.00282 -0.00001 0.07927 17 A1 0.13868 0.08302 0.00000 0.08282 18 A2 -0.02245 -0.03524 0.00000 0.08686 19 A3 0.00935 -0.04467 0.00003 0.08718 20 A4 -0.13220 0.02340 -0.00008 0.08896 21 A5 -0.00396 0.09107 0.00014 0.09584 22 A6 0.01007 -0.02098 -0.00049 0.12547 23 A7 -0.00599 0.00958 0.00000 0.14985 24 A8 -0.03888 -0.00978 0.00006 0.15301 25 A9 0.00117 -0.00614 0.00000 0.15895 26 A10 -0.07298 -0.10846 -0.00045 0.17936 27 A11 0.03570 0.04444 0.00000 0.19256 28 A12 0.02671 0.04223 -0.00014 0.24481 29 A13 -0.07239 -0.04827 0.00002 0.34419 30 A14 -0.00050 -0.07642 0.00000 0.34437 31 A15 0.01212 0.03151 0.00000 0.34437 32 A16 -0.07298 -0.10847 0.00000 0.34441 33 A17 -0.00050 -0.07641 0.00000 0.34441 34 A18 -0.07239 -0.04828 0.00000 0.34446 35 A19 0.02671 0.04223 0.00002 0.34502 36 A20 0.03571 0.04445 0.00000 0.34597 37 A21 0.01212 0.03151 -0.00014 0.35249 38 A22 -0.00600 0.00958 0.00000 0.38557 39 A23 0.00117 -0.00613 0.00037 0.39211 40 A24 -0.03888 -0.00978 0.00000 0.40671 41 A25 0.13869 0.08301 -0.00033 0.44476 42 A26 -0.00396 0.09107 0.00086 0.46727 43 A27 -0.13224 0.02340 0.000001000.00000 44 A28 0.00935 -0.04466 0.000001000.00000 45 A29 -0.02243 -0.03524 0.000001000.00000 46 A30 0.01006 -0.02098 0.000001000.00000 47 D1 0.01224 -0.06962 0.000001000.00000 48 D2 -0.12042 -0.09032 0.000001000.00000 49 D3 0.09004 -0.14039 0.000001000.00000 50 D4 -0.04263 -0.16110 0.000001000.00000 51 D5 0.09320 0.07334 0.000001000.00000 52 D6 -0.03947 0.05264 0.000001000.00000 53 D7 0.00000 0.00003 0.000001000.00000 54 D8 0.03122 -0.00670 0.000001000.00000 55 D9 0.02493 -0.00449 0.000001000.00000 56 D10 -0.02495 0.00456 0.000001000.00000 57 D11 0.00627 -0.00217 0.000001000.00000 58 D12 -0.00001 0.00003 0.000001000.00000 59 D13 -0.03122 0.00676 0.000001000.00000 60 D14 0.00000 0.00003 0.000001000.00000 61 D15 -0.00629 0.00224 0.000001000.00000 62 D16 -0.11886 -0.02687 0.000001000.00000 63 D17 -0.24297 -0.14169 0.000001000.00000 64 D18 -0.08334 0.11509 0.000001000.00000 65 D19 0.02183 -0.00544 0.000001000.00000 66 D20 -0.10228 -0.12026 0.000001000.00000 67 D21 0.05735 0.13652 0.000001000.00000 68 D22 0.00000 0.00003 0.000001000.00000 69 D23 -0.01563 -0.00407 0.000001000.00000 70 D24 -0.01945 -0.01368 0.000001000.00000 71 D25 0.01946 0.01374 0.000001000.00000 72 D26 0.00383 0.00964 0.000001000.00000 73 D27 0.00000 0.00003 0.000001000.00000 74 D28 0.01563 0.00413 0.000001000.00000 75 D29 0.00000 0.00003 0.000001000.00000 76 D30 -0.00383 -0.00958 0.000001000.00000 77 D31 0.11887 0.02684 0.000001000.00000 78 D32 -0.02184 0.00541 0.000001000.00000 79 D33 0.08335 -0.11512 0.000001000.00000 80 D34 -0.05736 -0.13654 0.000001000.00000 81 D35 0.24299 0.14167 0.000001000.00000 82 D36 0.10228 0.12024 0.000001000.00000 83 D37 -0.01225 0.06960 0.000001000.00000 84 D38 -0.09321 -0.07336 0.000001000.00000 85 D39 -0.09007 0.14037 0.000001000.00000 86 D40 0.12044 0.09029 0.000001000.00000 87 D41 0.03948 -0.05267 0.000001000.00000 88 D42 0.04261 0.16106 0.000001000.00000 RFO step: Lambda0=2.544480899D-06 Lambda=-1.09566673D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169433 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60996 0.00061 0.00000 0.00037 0.00037 2.61033 R2 4.05025 -0.00071 0.00000 -0.00345 -0.00345 4.04680 R3 2.02897 0.00018 0.00000 0.00013 0.00013 2.02910 R4 2.02997 0.00002 0.00000 0.00006 0.00006 2.03004 R5 2.60956 -0.00005 0.00000 0.00091 0.00091 2.61047 R6 2.03393 0.00006 0.00000 -0.00015 -0.00015 2.03378 R7 4.05624 -0.00015 0.00000 -0.00829 -0.00829 4.04794 R8 2.02929 0.00002 0.00000 0.00008 0.00008 2.02937 R9 2.02974 0.00003 0.00000 0.00020 0.00020 2.02994 R10 2.60956 -0.00005 0.00000 0.00091 0.00091 2.61047 R11 2.02974 0.00003 0.00000 0.00020 0.00020 2.02994 R12 2.02929 0.00002 0.00000 0.00008 0.00008 2.02937 R13 2.60996 0.00061 0.00000 0.00037 0.00037 2.61033 R14 2.03393 0.00006 0.00000 -0.00015 -0.00015 2.03378 R15 2.02997 0.00002 0.00000 0.00006 0.00006 2.03004 R16 2.02897 0.00018 0.00000 0.00013 0.00013 2.02910 A1 1.80450 -0.00002 0.00000 0.00010 0.00011 1.80460 A2 2.08801 0.00006 0.00000 0.00019 0.00019 2.08820 A3 2.07428 -0.00001 0.00000 0.00061 0.00061 2.07489 A4 1.76658 -0.00014 0.00000 -0.00277 -0.00277 1.76381 A5 1.59265 0.00012 0.00000 0.00130 0.00130 1.59395 A6 2.00172 -0.00002 0.00000 -0.00007 -0.00007 2.00165 A7 2.12530 -0.00001 0.00000 -0.00009 -0.00009 2.12520 A8 2.05000 -0.00001 0.00000 -0.00051 -0.00051 2.04949 A9 2.04912 0.00004 0.00000 -0.00064 -0.00064 2.04848 A10 1.80335 -0.00007 0.00000 0.00101 0.00101 1.80436 A11 2.08739 0.00007 0.00000 0.00020 0.00020 2.08759 A12 2.07652 -0.00003 0.00000 -0.00120 -0.00120 2.07532 A13 1.75956 0.00011 0.00000 0.00138 0.00137 1.76093 A14 1.59393 0.00001 0.00000 0.00109 0.00109 1.59502 A15 2.00379 -0.00007 0.00000 -0.00080 -0.00080 2.00299 A16 1.80335 -0.00007 0.00000 0.00101 0.00101 1.80436 A17 1.59393 0.00001 0.00000 0.00109 0.00109 1.59502 A18 1.75956 0.00011 0.00000 0.00137 0.00137 1.76093 A19 2.07652 -0.00003 0.00000 -0.00120 -0.00120 2.07531 A20 2.08739 0.00007 0.00000 0.00020 0.00020 2.08759 A21 2.00379 -0.00007 0.00000 -0.00080 -0.00080 2.00299 A22 2.12530 -0.00001 0.00000 -0.00009 -0.00009 2.12521 A23 2.04912 0.00004 0.00000 -0.00064 -0.00064 2.04848 A24 2.05000 -0.00001 0.00000 -0.00051 -0.00051 2.04949 A25 1.80450 -0.00002 0.00000 0.00011 0.00011 1.80460 A26 1.59265 0.00012 0.00000 0.00130 0.00130 1.59395 A27 1.76658 -0.00014 0.00000 -0.00277 -0.00277 1.76381 A28 2.07428 -0.00001 0.00000 0.00061 0.00061 2.07489 A29 2.08801 0.00006 0.00000 0.00019 0.00019 2.08820 A30 2.00172 -0.00002 0.00000 -0.00007 -0.00007 2.00165 D1 -1.13063 -0.00012 0.00000 0.00134 0.00134 -1.12929 D2 1.63986 -0.00005 0.00000 -0.00255 -0.00255 1.63731 D3 -3.07559 0.00004 0.00000 0.00463 0.00463 -3.07096 D4 -0.30509 0.00012 0.00000 0.00074 0.00074 -0.30435 D5 0.59758 0.00001 0.00000 0.00315 0.00315 0.60073 D6 -2.91511 0.00008 0.00000 -0.00074 -0.00074 -2.91585 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 2.09588 0.00002 0.00000 0.00103 0.00103 2.09691 D9 -2.17170 0.00001 0.00000 0.00093 0.00093 -2.17077 D10 2.17171 -0.00001 0.00000 -0.00092 -0.00092 2.17079 D11 -2.01560 0.00001 0.00000 0.00011 0.00011 -2.01549 D12 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D13 -2.09588 -0.00002 0.00000 -0.00102 -0.00102 -2.09689 D14 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D15 2.01561 -0.00001 0.00000 -0.00009 -0.00009 2.01551 D16 1.13006 0.00009 0.00000 -0.00089 -0.00089 1.12916 D17 3.06517 0.00022 0.00000 0.00162 0.00162 3.06679 D18 -0.59973 0.00013 0.00000 -0.00239 -0.00239 -0.60213 D19 -1.64062 0.00003 0.00000 0.00297 0.00297 -1.63765 D20 0.29450 0.00016 0.00000 0.00548 0.00548 0.29998 D21 2.91278 0.00007 0.00000 0.00147 0.00147 2.91425 D22 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D23 -2.09839 0.00004 0.00000 0.00078 0.00078 -2.09761 D24 2.16761 0.00010 0.00000 0.00119 0.00119 2.16881 D25 -2.16761 -0.00010 0.00000 -0.00118 -0.00118 -2.16879 D26 2.01719 -0.00006 0.00000 -0.00041 -0.00041 2.01678 D27 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D28 2.09839 -0.00004 0.00000 -0.00077 -0.00077 2.09762 D29 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D30 -2.01718 0.00006 0.00000 0.00042 0.00042 -2.01676 D31 -1.13006 -0.00009 0.00000 0.00089 0.00089 -1.12917 D32 1.64062 -0.00003 0.00000 -0.00298 -0.00298 1.63764 D33 0.59973 -0.00013 0.00000 0.00239 0.00239 0.60212 D34 -2.91278 -0.00007 0.00000 -0.00147 -0.00148 -2.91426 D35 -3.06517 -0.00022 0.00000 -0.00162 -0.00162 -3.06679 D36 -0.29450 -0.00016 0.00000 -0.00548 -0.00548 -0.29998 D37 1.13063 0.00012 0.00000 -0.00135 -0.00135 1.12928 D38 -0.59759 -0.00001 0.00000 -0.00315 -0.00315 -0.60074 D39 3.07558 -0.00004 0.00000 -0.00464 -0.00464 3.07095 D40 -1.63987 0.00005 0.00000 0.00254 0.00254 -1.63732 D41 2.91510 -0.00008 0.00000 0.00074 0.00074 2.91584 D42 0.30509 -0.00012 0.00000 -0.00074 -0.00074 0.30434 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.006025 0.001800 NO RMS Displacement 0.001694 0.001200 NO Predicted change in Energy=-4.205868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165878 5.194239 -1.848367 2 6 0 0.891828 4.819886 -0.547283 3 6 0 0.077419 3.742588 -0.256713 4 6 0 1.169206 2.071740 -1.034381 5 6 0 2.309537 2.650261 -1.557089 6 6 0 2.257368 3.523866 -2.625805 7 1 0 1.854871 5.996032 -2.036412 8 1 0 1.579474 5.140364 0.216070 9 1 0 3.177222 2.695203 -0.921971 10 1 0 1.519221 3.365334 -3.390016 11 1 0 3.156324 4.004346 -2.963388 12 1 0 0.402374 5.074496 -2.594514 13 1 0 -0.057179 3.439445 0.764678 14 1 0 -0.755221 3.532180 -0.901954 15 1 0 0.363088 1.820755 -1.698517 16 1 0 1.241489 1.451975 -0.160357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381326 0.000000 3 C 2.413585 1.381399 0.000000 4 C 3.226854 2.804730 2.142078 0.000000 5 C 2.804394 2.781525 2.804729 1.381399 0.000000 6 C 2.141473 2.804393 3.226858 2.413586 1.381326 7 H 1.073753 2.127975 3.377081 4.107830 3.410375 8 H 2.106150 1.076231 2.105581 3.338923 3.142881 9 H 3.338997 3.142880 3.338916 2.105581 1.076231 10 H 2.417938 3.254300 3.469683 2.710150 2.120271 11 H 2.573129 3.410368 4.107829 3.377080 2.127974 12 H 1.074249 2.120270 2.710145 3.469667 3.254295 13 H 3.376858 2.127786 1.073895 2.571236 3.408043 14 H 2.710859 2.120554 1.074196 2.419471 3.255722 15 H 3.470925 3.255717 2.419473 1.074196 2.120553 16 H 4.106048 3.408049 2.571235 1.073895 2.127786 6 7 8 9 10 6 C 0.000000 7 H 2.573128 0.000000 8 H 3.338991 2.425220 0.000000 9 H 2.106150 3.726401 3.134765 0.000000 10 H 1.074249 2.977494 4.019729 3.047834 0.000000 11 H 1.073753 2.553405 3.726385 2.425217 1.808439 12 H 2.417940 1.808439 3.047834 4.019729 2.191210 13 H 4.106048 4.247137 2.423371 3.722906 4.444323 14 H 3.470940 3.764325 3.047464 4.020577 3.375111 15 H 2.710858 4.446631 4.020578 3.047464 2.565840 16 H 3.376859 4.954217 3.722921 2.423372 3.764143 11 12 13 14 15 11 H 0.000000 12 H 2.977503 0.000000 13 H 4.954209 3.764140 0.000000 14 H 4.446643 2.565838 1.809288 0.000000 15 H 3.764324 3.375083 2.977266 2.194107 0.000000 16 H 4.247137 4.444309 2.547993 2.977258 1.809288 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 -1.070731 1.206843 -0.177969 2 6 0 -1.390762 0.000027 0.412996 3 6 0 -1.071044 -1.206743 -0.178402 4 6 0 1.071034 -1.206749 -0.178410 5 6 0 1.390762 0.000014 0.412995 6 6 0 1.070742 1.206837 -0.177960 7 1 0 -1.276696 2.123739 0.341478 8 1 0 -1.567382 -0.000678 1.474635 9 1 0 1.567382 -0.000700 1.474634 10 1 0 1.095614 1.282757 -1.249235 11 1 0 1.276709 2.123726 0.341497 12 1 0 -1.095596 1.282752 -1.249244 13 1 0 -1.274003 -2.123397 0.342946 14 1 0 -1.097062 -1.283086 -1.249565 15 1 0 1.097045 -1.283083 -1.249574 16 1 0 1.273990 -2.123409 0.342929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5333900 3.7551737 2.3777954 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7807127752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000000 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724695. 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. SCF Done: E(RHF) = -231.602798870 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 -0.000105263 -0.000216473 -0.000227669 2 6 0.000176832 -0.000343338 0.000156366 3 6 0.000217465 -0.000063279 -0.000168958 4 6 -0.000008328 0.000282226 -0.000008151 5 6 -0.000130137 0.000126598 0.000375049 6 6 -0.000306956 0.000092231 -0.000083967 7 1 0.000072884 0.000105298 -0.000006465 8 1 0.000092922 0.000124178 0.000059805 9 1 0.000165508 0.000013095 0.000008074 10 1 0.000024879 -0.000062843 -0.000006026 11 1 0.000116355 0.000038704 -0.000037551 12 1 -0.000040245 0.000036937 0.000040317 13 1 -0.000219205 0.000110649 0.000002649 14 1 -0.000011815 -0.000034908 0.000013202 15 1 -0.000028542 -0.000009373 0.000025115 16 1 -0.000016356 -0.000199701 -0.000141790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375049 RMS 0.000140489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237275 RMS 0.000073535 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05429 0.00583 0.01401 0.01717 0.01955 Eigenvalues --- 0.01984 0.04072 0.04445 0.05126 0.05261 Eigenvalues --- 0.06274 0.06414 0.06592 0.07430 0.07854 Eigenvalues --- 0.07934 0.08283 0.08669 0.08682 0.08769 Eigenvalues --- 0.09694 0.11996 0.14967 0.15261 0.15905 Eigenvalues --- 0.17940 0.19263 0.24469 0.34420 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34446 0.34514 Eigenvalues --- 0.34597 0.35295 0.38550 0.38991 0.40671 Eigenvalues --- 0.44223 0.466581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D42 D17 1 0.55076 -0.50031 -0.19015 0.19010 -0.14944 D35 D34 D21 D3 D39 1 0.14941 -0.14908 0.14905 -0.14645 0.14641 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03694 0.12272 0.00002 -0.05429 2 R2 -0.60733 -0.50031 0.00000 0.00583 3 R3 0.00062 -0.00706 0.00000 0.01401 4 R4 -0.00029 -0.00024 -0.00010 0.01717 5 R5 -0.04894 -0.10093 0.00007 0.01955 6 R6 -0.00250 0.00338 0.00000 0.01984 7 R7 0.50694 0.55076 0.00000 0.04072 8 R8 -0.00683 -0.00382 -0.00011 0.04445 9 R9 -0.00579 -0.00766 0.00017 0.05126 10 R10 -0.04894 -0.10093 0.00000 0.05261 11 R11 -0.00579 -0.00766 0.00000 0.06274 12 R12 -0.00683 -0.00382 0.00000 0.06414 13 R13 0.03695 0.12273 0.00000 0.06592 14 R14 -0.00250 0.00338 0.00006 0.07430 15 R15 -0.00029 -0.00024 0.00000 0.07854 16 R16 0.00062 -0.00706 -0.00008 0.07934 17 A1 0.13868 0.09073 0.00000 0.08283 18 A2 -0.02224 -0.03935 -0.00010 0.08669 19 A3 0.00926 -0.05084 0.00000 0.08682 20 A4 -0.13242 0.04166 0.00002 0.08769 21 A5 -0.00401 0.09333 -0.00008 0.09694 22 A6 0.01002 -0.02501 -0.00014 0.11996 23 A7 -0.00604 0.00506 0.00000 0.14967 24 A8 -0.03922 -0.01231 0.00007 0.15261 25 A9 0.00098 -0.00678 0.00000 0.15905 26 A10 -0.07288 -0.09582 -0.00025 0.17940 27 A11 0.03596 0.04356 0.00000 0.19263 28 A12 0.02679 0.04125 -0.00030 0.24469 29 A13 -0.07226 -0.04703 -0.00002 0.34420 30 A14 -0.00050 -0.08834 0.00000 0.34437 31 A15 0.01223 0.03277 0.00000 0.34437 32 A16 -0.07288 -0.09582 0.00000 0.34441 33 A17 -0.00050 -0.08833 0.00000 0.34441 34 A18 -0.07227 -0.04704 0.00000 0.34446 35 A19 0.02679 0.04124 0.00000 0.34514 36 A20 0.03597 0.04356 0.00000 0.34597 37 A21 0.01223 0.03277 0.00004 0.35295 38 A22 -0.00604 0.00506 0.00000 0.38550 39 A23 0.00098 -0.00678 0.00042 0.38991 40 A24 -0.03922 -0.01231 0.00000 0.40671 41 A25 0.13868 0.09073 -0.00011 0.44223 42 A26 -0.00401 0.09333 0.00015 0.46658 43 A27 -0.13245 0.04166 0.000001000.00000 44 A28 0.00925 -0.05083 0.000001000.00000 45 A29 -0.02222 -0.03935 0.000001000.00000 46 A30 0.01002 -0.02501 0.000001000.00000 47 D1 0.01240 -0.04952 0.000001000.00000 48 D2 -0.12051 -0.09321 0.000001000.00000 49 D3 0.09041 -0.14645 0.000001000.00000 50 D4 -0.04251 -0.19015 0.000001000.00000 51 D5 0.09347 0.09883 0.000001000.00000 52 D6 -0.03945 0.05513 0.000001000.00000 53 D7 0.00000 0.00004 0.000001000.00000 54 D8 0.03137 -0.01094 0.000001000.00000 55 D9 0.02500 -0.01041 0.000001000.00000 56 D10 -0.02501 0.01050 0.000001000.00000 57 D11 0.00636 -0.00048 0.000001000.00000 58 D12 -0.00001 0.00005 0.000001000.00000 59 D13 -0.03137 0.01103 0.000001000.00000 60 D14 0.00000 0.00005 0.000001000.00000 61 D15 -0.00637 0.00058 0.000001000.00000 62 D16 -0.11893 -0.04446 0.000001000.00000 63 D17 -0.24283 -0.14944 0.000001000.00000 64 D18 -0.08362 0.10424 0.000001000.00000 65 D19 0.02211 0.00034 0.000001000.00000 66 D20 -0.10179 -0.10464 0.000001000.00000 67 D21 0.05742 0.14905 0.000001000.00000 68 D22 0.00000 0.00004 0.000001000.00000 69 D23 -0.01562 -0.00141 0.000001000.00000 70 D24 -0.01945 -0.00954 0.000001000.00000 71 D25 0.01946 0.00962 0.000001000.00000 72 D26 0.00384 0.00818 0.000001000.00000 73 D27 0.00000 0.00004 0.000001000.00000 74 D28 0.01563 0.00149 0.000001000.00000 75 D29 0.00000 0.00004 0.000001000.00000 76 D30 -0.00383 -0.00809 0.000001000.00000 77 D31 0.11894 0.04443 0.000001000.00000 78 D32 -0.02212 -0.00037 0.000001000.00000 79 D33 0.08362 -0.10428 0.000001000.00000 80 D34 -0.05744 -0.14908 0.000001000.00000 81 D35 0.24284 0.14941 0.000001000.00000 82 D36 0.10178 0.10461 0.000001000.00000 83 D37 -0.01241 0.04948 0.000001000.00000 84 D38 -0.09348 -0.09887 0.000001000.00000 85 D39 -0.09044 0.14641 0.000001000.00000 86 D40 0.12053 0.09317 0.000001000.00000 87 D41 0.03946 -0.05517 0.000001000.00000 88 D42 0.04249 0.19010 0.000001000.00000 RFO step: Lambda0=7.972903622D-09 Lambda=-3.37143660D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074350 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61033 0.00009 0.00000 0.00018 0.00018 2.61051 R2 4.04680 -0.00024 0.00000 -0.00248 -0.00248 4.04432 R3 2.02910 0.00013 0.00000 0.00014 0.00014 2.02924 R4 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R5 2.61047 -0.00006 0.00000 0.00004 0.00004 2.61050 R6 2.03378 0.00014 0.00000 0.00021 0.00021 2.03399 R7 4.04794 -0.00012 0.00000 -0.00229 -0.00229 4.04565 R8 2.02937 0.00000 0.00000 0.00002 0.00002 2.02939 R9 2.02994 0.00001 0.00000 0.00007 0.00007 2.03000 R10 2.61047 -0.00006 0.00000 0.00004 0.00004 2.61050 R11 2.02994 0.00001 0.00000 0.00007 0.00007 2.03000 R12 2.02937 0.00000 0.00000 0.00002 0.00002 2.02939 R13 2.61033 0.00009 0.00000 0.00018 0.00018 2.61051 R14 2.03378 0.00014 0.00000 0.00021 0.00021 2.03399 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R16 2.02910 0.00013 0.00000 0.00014 0.00014 2.02924 A1 1.80460 0.00000 0.00000 0.00044 0.00044 1.80504 A2 2.08820 0.00000 0.00000 -0.00026 -0.00026 2.08794 A3 2.07489 -0.00003 0.00000 -0.00035 -0.00035 2.07453 A4 1.76381 -0.00001 0.00000 0.00006 0.00006 1.76387 A5 1.59395 0.00006 0.00000 0.00116 0.00116 1.59511 A6 2.00165 0.00001 0.00000 -0.00022 -0.00022 2.00143 A7 2.12520 -0.00015 0.00000 -0.00078 -0.00078 2.12442 A8 2.04949 0.00003 0.00000 -0.00017 -0.00017 2.04931 A9 2.04848 0.00015 0.00000 0.00065 0.00065 2.04913 A10 1.80436 -0.00001 0.00000 0.00042 0.00042 1.80478 A11 2.08759 0.00001 0.00000 0.00018 0.00018 2.08776 A12 2.07532 0.00000 0.00000 -0.00043 -0.00043 2.07488 A13 1.76093 0.00009 0.00000 0.00179 0.00179 1.76272 A14 1.59502 0.00002 0.00000 -0.00021 -0.00021 1.59481 A15 2.00299 -0.00005 0.00000 -0.00082 -0.00082 2.00217 A16 1.80436 -0.00001 0.00000 0.00042 0.00042 1.80478 A17 1.59502 0.00002 0.00000 -0.00020 -0.00020 1.59481 A18 1.76093 0.00009 0.00000 0.00179 0.00179 1.76272 A19 2.07531 0.00000 0.00000 -0.00043 -0.00043 2.07488 A20 2.08759 0.00001 0.00000 0.00018 0.00018 2.08777 A21 2.00299 -0.00005 0.00000 -0.00082 -0.00082 2.00217 A22 2.12521 -0.00015 0.00000 -0.00078 -0.00078 2.12442 A23 2.04848 0.00015 0.00000 0.00065 0.00065 2.04913 A24 2.04949 0.00003 0.00000 -0.00017 -0.00017 2.04931 A25 1.80460 0.00000 0.00000 0.00044 0.00044 1.80504 A26 1.59395 0.00006 0.00000 0.00116 0.00116 1.59511 A27 1.76381 -0.00001 0.00000 0.00006 0.00006 1.76387 A28 2.07489 -0.00003 0.00000 -0.00035 -0.00035 2.07454 A29 2.08820 0.00000 0.00000 -0.00026 -0.00026 2.08794 A30 2.00165 0.00001 0.00000 -0.00022 -0.00022 2.00143 D1 -1.12929 -0.00009 0.00000 0.00046 0.00046 -1.12883 D2 1.63731 0.00002 0.00000 -0.00031 -0.00031 1.63700 D3 -3.07096 -0.00008 0.00000 0.00020 0.00020 -3.07076 D4 -0.30435 0.00004 0.00000 -0.00057 -0.00057 -0.30492 D5 0.60073 -0.00003 0.00000 0.00199 0.00199 0.60272 D6 -2.91585 0.00009 0.00000 0.00122 0.00122 -2.91463 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 2.09691 -0.00001 0.00000 0.00004 0.00004 2.09696 D9 -2.17077 0.00001 0.00000 0.00009 0.00009 -2.17068 D10 2.17079 -0.00001 0.00000 -0.00008 -0.00008 2.17071 D11 -2.01549 -0.00002 0.00000 -0.00004 -0.00004 -2.01553 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D13 -2.09689 0.00001 0.00000 -0.00004 -0.00004 -2.09693 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 2.01551 0.00002 0.00000 0.00005 0.00005 2.01556 D16 1.12916 0.00009 0.00000 -0.00047 -0.00047 1.12869 D17 3.06679 0.00020 0.00000 0.00213 0.00213 3.06892 D18 -0.60213 0.00008 0.00000 -0.00034 -0.00034 -0.60246 D19 -1.63765 0.00000 0.00000 0.00046 0.00046 -1.63718 D20 0.29998 0.00010 0.00000 0.00307 0.00307 0.30305 D21 2.91425 -0.00002 0.00000 0.00060 0.00060 2.91485 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 -2.09761 0.00000 0.00000 0.00044 0.00045 -2.09716 D24 2.16881 0.00004 0.00000 0.00112 0.00112 2.16992 D25 -2.16879 -0.00004 0.00000 -0.00111 -0.00111 -2.16990 D26 2.01678 -0.00004 0.00000 -0.00067 -0.00067 2.01611 D27 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D28 2.09762 0.00000 0.00000 -0.00044 -0.00044 2.09719 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -2.01676 0.00004 0.00000 0.00068 0.00068 -2.01609 D31 -1.12917 -0.00009 0.00000 0.00047 0.00047 -1.12870 D32 1.63764 0.00000 0.00000 -0.00047 -0.00047 1.63717 D33 0.60212 -0.00008 0.00000 0.00033 0.00033 0.60245 D34 -2.91426 0.00002 0.00000 -0.00060 -0.00060 -2.91486 D35 -3.06679 -0.00020 0.00000 -0.00214 -0.00214 -3.06893 D36 -0.29998 -0.00010 0.00000 -0.00307 -0.00307 -0.30305 D37 1.12928 0.00009 0.00000 -0.00046 -0.00046 1.12882 D38 -0.60074 0.00003 0.00000 -0.00199 -0.00199 -0.60273 D39 3.07095 0.00008 0.00000 -0.00020 -0.00020 3.07075 D40 -1.63732 -0.00002 0.00000 0.00031 0.00031 -1.63701 D41 2.91584 -0.00009 0.00000 -0.00122 -0.00122 2.91462 D42 0.30434 -0.00004 0.00000 0.00057 0.00057 0.30491 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.002773 0.001800 NO RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-1.681741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166027 5.193530 -1.848439 2 6 0 0.892098 4.819889 -0.547022 3 6 0 0.078000 3.742234 -0.256808 4 6 0 1.169167 2.072333 -1.034039 5 6 0 2.309765 2.650327 -1.556797 6 6 0 2.256852 3.524181 -2.625400 7 1 0 1.854901 5.995466 -2.036746 8 1 0 1.580158 5.140674 0.215988 9 1 0 3.177765 2.695723 -0.921951 10 1 0 1.519186 3.364460 -3.389828 11 1 0 3.155770 4.004683 -2.963296 12 1 0 0.401728 5.074544 -2.593894 13 1 0 -0.058647 3.440150 0.764637 14 1 0 -0.754329 3.531987 -0.902560 15 1 0 0.363138 1.821853 -1.698530 16 1 0 1.241324 1.450676 -0.161335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381424 0.000000 3 C 2.413162 1.381419 0.000000 4 C 3.225698 2.804107 2.140864 0.000000 5 C 2.803761 2.781443 2.804105 1.381419 0.000000 6 C 2.140162 2.803759 3.225704 2.413162 1.381424 7 H 1.073829 2.127968 3.376775 4.106900 3.409870 8 H 2.106219 1.076343 2.106098 3.338592 3.142757 9 H 3.338339 3.142757 3.338583 2.106097 1.076343 10 H 2.417870 3.254697 3.469227 2.709584 2.120142 11 H 2.572030 3.409861 4.106899 3.376774 2.127967 12 H 1.074250 2.120140 2.709579 3.469205 3.254690 13 H 3.376734 2.127920 1.073907 2.571708 3.409142 14 H 2.709830 2.120335 1.074230 2.418205 3.254846 15 H 3.469194 3.254840 2.418207 1.074231 2.120334 16 H 4.106208 3.409150 2.571706 1.073907 2.127920 6 7 8 9 10 6 C 0.000000 7 H 2.572028 0.000000 8 H 3.338330 2.425070 0.000000 9 H 2.106219 3.725727 3.134491 0.000000 10 H 1.074250 2.977537 4.020020 3.047705 0.000000 11 H 1.073829 2.552249 3.725705 2.425067 1.808376 12 H 2.417872 1.808376 3.047705 4.020020 2.192399 13 H 4.106208 4.247240 2.424557 3.724662 4.444644 14 H 3.469215 3.763401 3.047762 4.020084 3.373935 15 H 2.709827 4.445087 4.020085 3.047761 2.564483 16 H 3.376735 4.954671 3.724683 2.424559 3.763369 11 12 13 14 15 11 H 0.000000 12 H 2.977551 0.000000 13 H 4.954660 3.763365 0.000000 14 H 4.445104 2.564481 1.808854 0.000000 15 H 3.763399 3.373895 2.977243 2.192455 0.000000 16 H 4.247239 4.444625 2.550560 2.977230 1.808854 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 -1.070074 1.206593 -0.178124 2 6 0 -1.390721 0.000022 0.413233 3 6 0 -1.070439 -1.206569 -0.178270 4 6 0 1.070425 -1.206578 -0.178282 5 6 0 1.390721 0.000003 0.413232 6 6 0 1.070088 1.206584 -0.178113 7 1 0 -1.276115 2.123677 0.341117 8 1 0 -1.567246 -0.000119 1.475002 9 1 0 1.567246 -0.000150 1.475001 10 1 0 1.096211 1.282182 -1.249380 11 1 0 1.276134 2.123659 0.341144 12 1 0 -1.096187 1.282176 -1.249394 13 1 0 -1.275289 -2.123562 0.341765 14 1 0 -1.096239 -1.282305 -1.249517 15 1 0 1.096215 -1.282300 -1.249530 16 1 0 1.275270 -2.123580 0.341740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344160 3.7568613 2.3788760 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8063856904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724695. 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. SCF Done: E(RHF) = -231.602801154 A.U. after 10 cycles NFock= 10 Conv=0.18D-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 -0.000065196 -0.000082729 -0.000215927 2 6 0.000253915 -0.000358281 0.000119640 3 6 0.000030221 0.000058563 -0.000057872 4 6 0.000039685 0.000044034 -0.000064655 5 6 -0.000118568 0.000211891 0.000384977 6 6 -0.000176997 0.000088457 -0.000136259 7 1 0.000045203 0.000071208 -0.000007106 8 1 -0.000009319 0.000074267 0.000045133 9 1 0.000071269 -0.000049072 -0.000012277 10 1 -0.000017260 -0.000009535 0.000003023 11 1 0.000075688 0.000024477 -0.000028997 12 1 -0.000014724 -0.000013229 0.000001175 13 1 -0.000097500 0.000036646 0.000009987 14 1 -0.000000098 -0.000004509 0.000003469 15 1 -0.000002364 -0.000001166 0.000005114 16 1 -0.000013955 -0.000091022 -0.000049427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384977 RMS 0.000111568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215934 RMS 0.000051610 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05625 0.00583 0.01400 0.01729 0.01985 Eigenvalues --- 0.02568 0.04075 0.04223 0.04852 0.05262 Eigenvalues --- 0.06273 0.06418 0.06596 0.07418 0.07852 Eigenvalues --- 0.07877 0.08283 0.08595 0.08682 0.08772 Eigenvalues --- 0.09706 0.11770 0.14961 0.15262 0.15912 Eigenvalues --- 0.17450 0.19262 0.24138 0.34422 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34447 0.34520 Eigenvalues --- 0.34597 0.35294 0.38463 0.38549 0.40669 Eigenvalues --- 0.44237 0.466631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D4 D42 D34 1 0.54053 -0.51274 0.19757 -0.19749 0.15939 D21 D3 D39 R13 R1 1 -0.15932 0.13783 -0.13776 -0.12867 -0.12866 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03694 -0.12866 -0.00009 -0.05625 2 R2 -0.60761 0.54053 0.00000 0.00583 3 R3 0.00063 0.00616 0.00000 0.01400 4 R4 -0.00029 -0.00066 -0.00003 0.01729 5 R5 -0.04893 0.10130 0.00000 0.01985 6 R6 -0.00248 -0.00278 0.00009 0.02568 7 R7 0.50674 -0.51274 0.00000 0.04075 8 R8 -0.00684 0.00308 0.00010 0.04223 9 R9 -0.00579 0.00733 0.00006 0.04852 10 R10 -0.04892 0.10130 0.00000 0.05262 11 R11 -0.00579 0.00732 0.00000 0.06273 12 R12 -0.00684 0.00309 0.00000 0.06418 13 R13 0.03694 -0.12867 0.00000 0.06596 14 R14 -0.00248 -0.00278 0.00002 0.07418 15 R15 -0.00029 -0.00066 0.00000 0.07852 16 R16 0.00063 0.00616 -0.00004 0.07877 17 A1 0.13877 -0.09613 0.00000 0.08283 18 A2 -0.02231 0.04131 0.00006 0.08595 19 A3 0.00912 0.05367 0.00000 0.08682 20 A4 -0.13233 -0.03898 0.00003 0.08772 21 A5 -0.00394 -0.10712 0.00000 0.09706 22 A6 0.01009 0.02894 -0.00014 0.11770 23 A7 -0.00614 0.00102 0.00000 0.14961 24 A8 -0.03930 0.01347 0.00000 0.15262 25 A9 0.00101 0.00509 0.00000 0.15912 26 A10 -0.07280 0.09025 -0.00023 0.17450 27 A11 0.03617 -0.04864 0.00000 0.19262 28 A12 0.02682 -0.03188 -0.00014 0.24138 29 A13 -0.07207 0.02394 0.00001 0.34422 30 A14 -0.00062 0.09009 0.00000 0.34437 31 A15 0.01224 -0.02298 0.00000 0.34437 32 A16 -0.07280 0.09026 0.00000 0.34441 33 A17 -0.00062 0.09007 0.00000 0.34441 34 A18 -0.07207 0.02396 0.00001 0.34447 35 A19 0.02682 -0.03187 -0.00001 0.34520 36 A20 0.03618 -0.04866 0.00000 0.34597 37 A21 0.01224 -0.02298 -0.00002 0.35294 38 A22 -0.00615 0.00102 0.00024 0.38463 39 A23 0.00101 0.00508 0.00000 0.38549 40 A24 -0.03930 0.01347 0.00000 0.40669 41 A25 0.13878 -0.09613 -0.00014 0.44237 42 A26 -0.00394 -0.10711 0.00017 0.46663 43 A27 -0.13237 -0.03900 0.000001000.00000 44 A28 0.00911 0.05366 0.000001000.00000 45 A29 -0.02229 0.04133 0.000001000.00000 46 A30 0.01009 0.02894 0.000001000.00000 47 D1 0.01246 0.04141 0.000001000.00000 48 D2 -0.12047 0.10114 0.000001000.00000 49 D3 0.09035 0.13783 0.000001000.00000 50 D4 -0.04257 0.19757 0.000001000.00000 51 D5 0.09365 -0.12557 0.000001000.00000 52 D6 -0.03927 -0.06583 0.000001000.00000 53 D7 0.00000 -0.00010 0.000001000.00000 54 D8 0.03149 0.00869 0.000001000.00000 55 D9 0.02504 0.00926 0.000001000.00000 56 D10 -0.02504 -0.00947 0.000001000.00000 57 D11 0.00644 -0.00068 0.000001000.00000 58 D12 -0.00001 -0.00011 0.000001000.00000 59 D13 -0.03149 -0.00890 0.000001000.00000 60 D14 0.00000 -0.00011 0.000001000.00000 61 D15 -0.00645 0.00046 0.000001000.00000 62 D16 -0.11907 0.05261 0.000001000.00000 63 D17 -0.24268 0.12262 0.000001000.00000 64 D18 -0.08372 -0.09787 0.000001000.00000 65 D19 0.02208 -0.00884 0.000001000.00000 66 D20 -0.10152 0.06118 0.000001000.00000 67 D21 0.05744 -0.15932 0.000001000.00000 68 D22 0.00000 -0.00010 0.000001000.00000 69 D23 -0.01565 -0.00801 0.000001000.00000 70 D24 -0.01946 -0.00772 0.000001000.00000 71 D25 0.01947 0.00751 0.000001000.00000 72 D26 0.00382 -0.00040 0.000001000.00000 73 D27 0.00001 -0.00011 0.000001000.00000 74 D28 0.01565 0.00780 0.000001000.00000 75 D29 0.00000 -0.00011 0.000001000.00000 76 D30 -0.00381 0.00017 0.000001000.00000 77 D31 0.11908 -0.05251 0.000001000.00000 78 D32 -0.02210 0.00893 0.000001000.00000 79 D33 0.08373 0.09796 0.000001000.00000 80 D34 -0.05745 0.15939 0.000001000.00000 81 D35 0.24269 -0.12255 0.000001000.00000 82 D36 0.10151 -0.06111 0.000001000.00000 83 D37 -0.01246 -0.04132 0.000001000.00000 84 D38 -0.09366 0.12565 0.000001000.00000 85 D39 -0.09039 -0.13776 0.000001000.00000 86 D40 0.12048 -0.10104 0.000001000.00000 87 D41 0.03928 0.06593 0.000001000.00000 88 D42 0.04256 -0.19749 0.000001000.00000 RFO step: Lambda0=1.593392743D-07 Lambda=-1.53169337D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048166 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.00015 0.00000 0.00013 0.00013 2.61064 R2 4.04432 -0.00022 0.00000 -0.00109 -0.00109 4.04323 R3 2.02924 0.00008 0.00000 0.00008 0.00008 2.02933 R4 2.03004 0.00001 0.00000 0.00005 0.00005 2.03009 R5 2.61050 -0.00006 0.00000 0.00003 0.00003 2.61054 R6 2.03399 0.00005 0.00000 -0.00003 -0.00003 2.03397 R7 4.04565 -0.00006 0.00000 -0.00232 -0.00232 4.04333 R8 2.02939 0.00001 0.00000 0.00006 0.00006 2.02945 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 2.61050 -0.00006 0.00000 0.00003 0.00003 2.61054 R11 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R12 2.02939 0.00001 0.00000 0.00006 0.00006 2.02945 R13 2.61051 0.00015 0.00000 0.00013 0.00013 2.61064 R14 2.03399 0.00005 0.00000 -0.00003 -0.00003 2.03397 R15 2.03004 0.00001 0.00000 0.00005 0.00005 2.03009 R16 2.02924 0.00008 0.00000 0.00008 0.00008 2.02933 A1 1.80504 -0.00002 0.00000 -0.00013 -0.00013 1.80491 A2 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A3 2.07453 -0.00001 0.00000 -0.00003 -0.00003 2.07450 A4 1.76387 -0.00001 0.00000 -0.00011 -0.00011 1.76376 A5 1.59511 0.00003 0.00000 0.00038 0.00038 1.59549 A6 2.00143 0.00000 0.00000 -0.00003 -0.00003 2.00140 A7 2.12442 -0.00005 0.00000 -0.00032 -0.00032 2.12411 A8 2.04931 0.00003 0.00000 0.00020 0.00020 2.04951 A9 2.04913 0.00005 0.00000 0.00026 0.00026 2.04939 A10 1.80478 -0.00003 0.00000 0.00012 0.00012 1.80490 A11 2.08776 0.00002 0.00000 0.00019 0.00019 2.08795 A12 2.07488 -0.00001 0.00000 -0.00051 -0.00051 2.07437 A13 1.76272 0.00004 0.00000 0.00129 0.00129 1.76401 A14 1.59481 0.00003 0.00000 0.00023 0.00023 1.59504 A15 2.00217 -0.00002 0.00000 -0.00055 -0.00055 2.00162 A16 1.80478 -0.00003 0.00000 0.00012 0.00012 1.80490 A17 1.59481 0.00003 0.00000 0.00023 0.00023 1.59505 A18 1.76272 0.00004 0.00000 0.00129 0.00129 1.76401 A19 2.07488 -0.00001 0.00000 -0.00051 -0.00051 2.07437 A20 2.08777 0.00002 0.00000 0.00019 0.00019 2.08796 A21 2.00217 -0.00002 0.00000 -0.00055 -0.00055 2.00162 A22 2.12442 -0.00005 0.00000 -0.00032 -0.00032 2.12411 A23 2.04913 0.00005 0.00000 0.00026 0.00026 2.04939 A24 2.04931 0.00003 0.00000 0.00020 0.00020 2.04951 A25 1.80504 -0.00002 0.00000 -0.00013 -0.00013 1.80491 A26 1.59511 0.00003 0.00000 0.00038 0.00038 1.59549 A27 1.76387 -0.00001 0.00000 -0.00011 -0.00011 1.76376 A28 2.07454 -0.00001 0.00000 -0.00003 -0.00003 2.07451 A29 2.08794 0.00000 0.00000 0.00000 0.00000 2.08794 A30 2.00143 0.00000 0.00000 -0.00003 -0.00003 2.00140 D1 -1.12883 -0.00009 0.00000 -0.00012 -0.00012 -1.12895 D2 1.63700 0.00001 0.00000 0.00036 0.00036 1.63736 D3 -3.07076 -0.00007 0.00000 0.00011 0.00011 -3.07065 D4 -0.30492 0.00003 0.00000 0.00059 0.00059 -0.30433 D5 0.60272 -0.00007 0.00000 0.00024 0.00024 0.60296 D6 -2.91463 0.00003 0.00000 0.00072 0.00072 -2.91391 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D8 2.09696 0.00000 0.00000 0.00006 0.00006 2.09702 D9 -2.17068 0.00001 0.00000 0.00010 0.00010 -2.17058 D10 2.17071 -0.00001 0.00000 -0.00009 -0.00009 2.17062 D11 -2.01553 -0.00001 0.00000 -0.00004 -0.00004 -2.01557 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D13 -2.09693 0.00000 0.00000 -0.00005 -0.00005 -2.09698 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D15 2.01556 0.00001 0.00000 0.00004 0.00004 2.01560 D16 1.12869 0.00008 0.00000 0.00024 0.00024 1.12893 D17 3.06892 0.00011 0.00000 0.00202 0.00202 3.07094 D18 -0.60246 0.00007 0.00000 0.00006 0.00006 -0.60240 D19 -1.63718 -0.00002 0.00000 -0.00023 -0.00023 -1.63741 D20 0.30305 0.00001 0.00000 0.00155 0.00155 0.30460 D21 2.91485 -0.00003 0.00000 -0.00041 -0.00041 2.91444 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D23 -2.09716 0.00001 0.00000 0.00045 0.00045 -2.09671 D24 2.16992 0.00002 0.00000 0.00080 0.00080 2.17073 D25 -2.16990 -0.00002 0.00000 -0.00080 -0.00080 -2.17070 D26 2.01611 -0.00001 0.00000 -0.00035 -0.00035 2.01576 D27 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D28 2.09719 -0.00001 0.00000 -0.00044 -0.00044 2.09674 D29 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D30 -2.01609 0.00001 0.00000 0.00036 0.00036 -2.01573 D31 -1.12870 -0.00008 0.00000 -0.00025 -0.00025 -1.12895 D32 1.63717 0.00002 0.00000 0.00022 0.00022 1.63739 D33 0.60245 -0.00007 0.00000 -0.00007 -0.00007 0.60239 D34 -2.91486 0.00003 0.00000 0.00040 0.00040 -2.91446 D35 -3.06893 -0.00011 0.00000 -0.00202 -0.00202 -3.07095 D36 -0.30305 -0.00001 0.00000 -0.00155 -0.00155 -0.30461 D37 1.12882 0.00009 0.00000 0.00012 0.00012 1.12894 D38 -0.60273 0.00007 0.00000 -0.00025 -0.00025 -0.60297 D39 3.07075 0.00007 0.00000 -0.00011 -0.00011 3.07063 D40 -1.63701 -0.00001 0.00000 -0.00037 -0.00037 -1.63738 D41 2.91462 -0.00003 0.00000 -0.00073 -0.00073 2.91390 D42 0.30491 -0.00003 0.00000 -0.00059 -0.00059 0.30432 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001770 0.001800 YES RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-6.861800D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.1402 3.3637 1.5481 -DE/DX = -0.0002 ! ! R3 R(1,7) 1.0738 1.0868 1.0997 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0763 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1409 1.5481 3.3637 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0763 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0738 1.0868 1.0997 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 103.4212 60.9958 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6304 121.8768 112.9159 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.862 121.6495 113.0331 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0623 98.0436 111.416 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3933 112.0056 112.9203 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6735 116.4731 106.6598 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.7205 125.286 125.286 -DE/DX = -0.0001 ! ! A8 A(1,2,8) 117.417 118.9886 115.7208 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4063 115.7208 118.9886 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4064 100.0 60.9958 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6201 112.9159 121.8768 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.882 113.0331 121.6495 -DE/DX = 0.0 ! ! A13 A(4,3,13) 100.9966 111.416 98.0436 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3759 112.9203 112.0056 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.7159 106.6598 116.4731 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4063 100.0 60.9951 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.376 112.9202 112.0042 -DE/DX = 0.0 ! ! A18 A(3,4,16) 100.9965 111.416 98.0515 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8819 113.033 121.6496 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6202 112.9162 121.8764 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.7159 106.6597 116.4733 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.7205 125.2861 125.2861 -DE/DX = -0.0001 ! ! A23 A(4,5,9) 117.4063 115.7208 118.9887 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.417 118.9887 115.7208 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4213 60.9951 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3931 112.0042 112.9202 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0624 98.0515 111.416 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8621 121.6496 113.033 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6302 121.8764 112.9162 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6735 116.4733 106.6597 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.6774 -98.5748 118.5801 -DE/DX = -0.0001 ! ! D2 D(6,1,2,8) 93.7932 80.6142 -60.6326 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -175.9414 -179.5787 -122.925 -DE/DX = -0.0001 ! ! D4 D(7,1,2,8) -17.4708 -0.3896 57.8624 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.5332 0.7219 -1.7302 -DE/DX = -0.0001 ! ! D6 D(12,1,2,8) -166.9962 179.9109 179.0572 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0007 0.0001 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 120.1468 115.0282 -120.3918 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.371 -122.1003 119.5956 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.3725 122.1053 -119.5953 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.4814 -122.8665 120.0129 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0008 0.0049 0.0003 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -120.1452 -115.0274 120.392 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0008 0.0008 0.0001 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.483 122.8722 -120.0124 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.6692 118.5801 -98.5748 -DE/DX = 0.0001 ! ! D17 D(1,2,3,13) 175.836 -122.925 -179.5787 -DE/DX = 0.0001 ! ! D18 D(1,2,3,14) -34.5185 -1.7302 0.7219 -DE/DX = 0.0001 ! ! D19 D(8,2,3,4) -93.8036 -60.6326 80.6142 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 17.3632 57.8624 -0.3896 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 167.0087 179.0572 179.9109 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0007 0.0 0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -120.1585 -120.3918 115.0282 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.3275 119.5956 -122.1003 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.3261 -119.5953 122.1053 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.5147 120.0129 -122.8665 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0007 0.0003 0.0049 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 120.16 120.392 -115.0274 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0008 0.0002 0.0008 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.5132 -120.0124 122.8722 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.6699 -118.581 98.5753 -DE/DX = -0.0001 ! ! D32 D(3,4,5,9) 93.8029 60.6357 -80.618 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.518 1.7292 -0.7192 -DE/DX = -0.0001 ! ! D34 D(15,4,5,9) -167.0092 -179.0541 -179.9125 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -175.8365 122.924 179.5896 -DE/DX = -0.0001 ! ! D36 D(16,4,5,9) -17.3637 -57.8593 0.3963 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.6767 98.5753 -118.581 -DE/DX = 0.0001 ! ! D38 D(4,5,6,10) -34.5338 -0.7192 1.7292 -DE/DX = 0.0001 ! ! D39 D(4,5,6,11) 175.9408 179.5896 122.924 -DE/DX = 0.0001 ! ! D40 D(9,5,6,1) -93.7939 -80.618 60.6357 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 166.9956 -179.9125 -179.0541 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 17.4702 0.3964 -57.8593 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166027 5.193530 -1.848439 2 6 0 0.892098 4.819889 -0.547022 3 6 0 0.078000 3.742234 -0.256808 4 6 0 1.169167 2.072333 -1.034039 5 6 0 2.309765 2.650327 -1.556797 6 6 0 2.256852 3.524181 -2.625400 7 1 0 1.854901 5.995466 -2.036746 8 1 0 1.580158 5.140674 0.215988 9 1 0 3.177765 2.695723 -0.921951 10 1 0 1.519186 3.364460 -3.389828 11 1 0 3.155770 4.004683 -2.963296 12 1 0 0.401728 5.074544 -2.593894 13 1 0 -0.058647 3.440150 0.764637 14 1 0 -0.754329 3.531987 -0.902560 15 1 0 0.363138 1.821853 -1.698530 16 1 0 1.241324 1.450676 -0.161335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381424 0.000000 3 C 2.413162 1.381419 0.000000 4 C 3.225698 2.804107 2.140864 0.000000 5 C 2.803761 2.781443 2.804105 1.381419 0.000000 6 C 2.140162 2.803759 3.225704 2.413162 1.381424 7 H 1.073829 2.127968 3.376775 4.106900 3.409870 8 H 2.106219 1.076343 2.106098 3.338592 3.142757 9 H 3.338339 3.142757 3.338583 2.106097 1.076343 10 H 2.417870 3.254697 3.469227 2.709584 2.120142 11 H 2.572030 3.409861 4.106899 3.376774 2.127967 12 H 1.074250 2.120140 2.709579 3.469205 3.254690 13 H 3.376734 2.127920 1.073907 2.571708 3.409142 14 H 2.709830 2.120335 1.074230 2.418205 3.254846 15 H 3.469194 3.254840 2.418207 1.074231 2.120334 16 H 4.106208 3.409150 2.571706 1.073907 2.127920 6 7 8 9 10 6 C 0.000000 7 H 2.572028 0.000000 8 H 3.338330 2.425070 0.000000 9 H 2.106219 3.725727 3.134491 0.000000 10 H 1.074250 2.977537 4.020020 3.047705 0.000000 11 H 1.073829 2.552249 3.725705 2.425067 1.808376 12 H 2.417872 1.808376 3.047705 4.020020 2.192399 13 H 4.106208 4.247240 2.424557 3.724662 4.444644 14 H 3.469215 3.763401 3.047762 4.020084 3.373935 15 H 2.709827 4.445087 4.020085 3.047761 2.564483 16 H 3.376735 4.954671 3.724683 2.424559 3.763369 11 12 13 14 15 11 H 0.000000 12 H 2.977551 0.000000 13 H 4.954660 3.763365 0.000000 14 H 4.445104 2.564481 1.808854 0.000000 15 H 3.763399 3.373895 2.977243 2.192455 0.000000 16 H 4.247239 4.444625 2.550560 2.977230 1.808854 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 -1.070074 1.206593 -0.178124 2 6 0 -1.390721 0.000022 0.413233 3 6 0 -1.070439 -1.206569 -0.178270 4 6 0 1.070425 -1.206578 -0.178282 5 6 0 1.390721 0.000003 0.413232 6 6 0 1.070088 1.206584 -0.178113 7 1 0 -1.276115 2.123677 0.341117 8 1 0 -1.567246 -0.000119 1.475002 9 1 0 1.567246 -0.000150 1.475001 10 1 0 1.096211 1.282182 -1.249380 11 1 0 1.276134 2.123659 0.341144 12 1 0 -1.096187 1.282176 -1.249394 13 1 0 -1.275289 -2.123562 0.341765 14 1 0 -1.096239 -1.282305 -1.249517 15 1 0 1.096215 -1.282300 -1.249530 16 1 0 1.275270 -2.123580 0.341740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344160 3.7568613 2.3788760 ********************************************************************** 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 -- -11.16956 -11.16900 -11.16866 -11.16838 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09233 -1.03913 -0.94471 -0.87863 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66472 -0.62742 -0.61209 Alpha occ. eigenvalues -- -0.56355 -0.54072 -0.52279 -0.50453 -0.48511 Alpha occ. eigenvalues -- -0.47656 -0.31339 -0.29231 Alpha virt. eigenvalues -- 0.14570 0.17051 0.26430 0.28751 0.30568 Alpha virt. eigenvalues -- 0.31832 0.34068 0.35693 0.37648 0.38683 Alpha virt. eigenvalues -- 0.38924 0.42528 0.43044 0.48101 0.53550 Alpha virt. eigenvalues -- 0.59310 0.63312 0.84096 0.87188 0.96795 Alpha virt. eigenvalues -- 0.96900 0.98647 1.00459 1.01018 1.07052 Alpha virt. eigenvalues -- 1.08290 1.09474 1.12985 1.16181 1.18643 Alpha virt. eigenvalues -- 1.25684 1.25778 1.31753 1.32573 1.32654 Alpha virt. eigenvalues -- 1.36849 1.37299 1.37352 1.40824 1.41320 Alpha virt. eigenvalues -- 1.43875 1.46685 1.47394 1.61225 1.78492 Alpha virt. eigenvalues -- 1.84843 1.86619 1.97387 2.10979 2.63452 Alpha virt. eigenvalues -- 2.69459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341822 0.439013 -0.105660 -0.020041 -0.032912 0.081636 2 C 0.439013 5.281347 0.439409 -0.032858 -0.085621 -0.032912 3 C -0.105660 0.439409 5.341850 0.081090 -0.032858 -0.020041 4 C -0.020041 -0.032858 0.081090 5.341849 0.439409 -0.105660 5 C -0.032912 -0.085621 -0.032858 0.439409 5.281347 0.439013 6 C 0.081636 -0.032912 -0.020041 -0.105660 0.439013 5.341823 7 H 0.392451 -0.044241 0.003247 0.000121 0.000417 -0.009515 8 H -0.043562 0.407777 -0.043574 0.000476 -0.000291 0.000474 9 H 0.000474 -0.000291 0.000476 -0.043574 0.407777 -0.043562 10 H -0.016276 -0.000074 0.000333 0.000908 -0.054270 0.395116 11 H -0.009515 0.000417 0.000121 0.003247 -0.044241 0.392451 12 H 0.395116 -0.054270 0.000908 0.000333 -0.000074 -0.016276 13 H 0.003247 -0.044277 0.392454 -0.009501 0.000419 0.000121 14 H 0.000913 -0.054238 0.395137 -0.016234 -0.000078 0.000331 15 H 0.000331 -0.000078 -0.016234 0.395137 -0.054238 0.000913 16 H 0.000121 0.000419 -0.009501 0.392454 -0.044277 0.003247 7 8 9 10 11 12 1 C 0.392451 -0.043562 0.000474 -0.016276 -0.009515 0.395116 2 C -0.044241 0.407777 -0.000291 -0.000074 0.000417 -0.054270 3 C 0.003247 -0.043574 0.000476 0.000333 0.000121 0.000908 4 C 0.000121 0.000476 -0.043574 0.000908 0.003247 0.000333 5 C 0.000417 -0.000291 0.407777 -0.054270 -0.044241 -0.000074 6 C -0.009515 0.000474 -0.043562 0.395116 0.392451 -0.016276 7 H 0.468397 -0.002379 -0.000007 0.000227 -0.000077 -0.023504 8 H -0.002379 0.469994 0.000041 -0.000006 -0.000007 0.002379 9 H -0.000007 0.000041 0.469994 0.002379 -0.002379 -0.000006 10 H 0.000227 -0.000006 0.002379 0.477515 -0.023504 -0.001572 11 H -0.000077 -0.000007 -0.002379 -0.023504 0.468397 0.000227 12 H -0.023504 0.002379 -0.000006 -0.001572 0.000227 0.477516 13 H -0.000059 -0.002377 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002377 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002377 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002377 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000913 0.000331 0.000121 2 C -0.044277 -0.054238 -0.000078 0.000419 3 C 0.392454 0.395137 -0.016234 -0.009501 4 C -0.009501 -0.016234 0.395137 0.392454 5 C 0.000419 -0.000078 -0.054238 -0.044277 6 C 0.000121 0.000331 0.000913 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002377 0.002377 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002377 -0.002377 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468351 -0.023464 0.000225 -0.000079 14 H -0.023464 0.477345 -0.001570 0.000225 15 H 0.000225 -0.001570 0.477345 -0.023464 16 H -0.000079 0.000225 -0.023464 0.468351 Mulliken charges: 1 1 C -0.427157 2 C -0.219522 3 C -0.427157 4 C -0.427156 5 C -0.219522 6 C -0.427157 7 H 0.214958 8 H 0.208690 9 H 0.208690 10 H 0.217586 11 H 0.214958 12 H 0.217585 13 H 0.214980 14 H 0.217622 15 H 0.217621 16 H 0.214980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005386 2 C -0.010831 3 C 0.005445 4 C 0.005445 5 C -0.010831 6 C 0.005386 Electronic spatial extent (au): = 587.9804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= -0.1580 Tot= 0.1580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8301 YY= -35.7111 ZZ= -36.1440 XY= 0.0000 XZ= 0.0000 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9350 YY= 3.1840 ZZ= 2.7510 XY= 0.0000 XZ= 0.0000 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0023 ZZZ= -1.4156 XYY= 0.0000 XXY= 0.0136 XXZ= 2.2452 XZZ= 0.0000 YZZ= -0.0054 YYZ= 1.4242 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.4724 YYYY= -307.8876 ZZZZ= -89.1027 XXXY= 0.0003 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= -0.0119 ZZZX= 0.0000 ZZZY= 0.0014 XXYY= -116.5596 XXZZ= -76.0378 YYZZ= -68.2128 XXYZ= 0.0005 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.288063856904D+02 E-N=-9.959574957127D+02 KE= 2.312134917213D+02 1\1\GINC-CX1-29-10-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\23-Oct-2013\0\\# opt=qst2 freq hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,1 .1660267285,5.1935295764,-1.8484394109\C,0.8920981039,4.8198885034,-0. 5470223203\C,0.0780004409,3.7422336761,-0.2568082447\C,1.1691666672,2. 0723327475,-1.0340388077\C,2.3097650735,2.6503267727,-1.5567974019\C,2 .256852067,3.5241809626,-2.6253996759\H,1.8549009664,5.9954663689,-2.0 36745605\H,1.5801578183,5.1406737925,0.2159879319\H,3.177764757,2.6957 231743,-0.9219511335\H,1.5191859328,3.3644601499,-3.3898275781\H,3.155 7701276,4.0046828856,-2.9632958928\H,0.4017279686,5.0745444961,-2.5938 937493\H,-0.0586465449,3.4401503447,0.7646365166\H,-0.7543291234,3.531 9870168,-0.9025596901\H,0.3631375145,1.8218533048,-1.6985297846\H,1.24 1323652,1.4506759476,-0.1613348037\\Version=ES64L-G09RevD.01\State=1-A \HF=-231.6028012\RMSD=1.791e-09\RMSF=1.116e-04\Dipole=-0.0456694,-0.01 0886,-0.0407273\Quadrupole=0.4325462,-1.7674672,1.3349211,2.654276,1.0 994149,-1.956661\PG=C01 [X(C6H10)]\\@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 2 minutes 39.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 19:51:36 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=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" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1660267285,5.1935295764,-1.8484394109 C,0,0.8920981039,4.8198885034,-0.5470223203 C,0,0.0780004409,3.7422336761,-0.2568082447 C,0,1.1691666672,2.0723327475,-1.0340388077 C,0,2.3097650735,2.6503267727,-1.5567974019 C,0,2.256852067,3.5241809626,-2.6253996759 H,0,1.8549009664,5.9954663689,-2.036745605 H,0,1.5801578183,5.1406737925,0.2159879319 H,0,3.177764757,2.6957231743,-0.9219511335 H,0,1.5191859328,3.3644601499,-3.3898275781 H,0,3.1557701276,4.0046828856,-2.9632958928 H,0,0.4017279686,5.0745444961,-2.5938937493 H,0,-0.0586465449,3.4401503447,0.7646365166 H,0,-0.7543291234,3.5319870168,-0.9025596901 H,0,0.3631375145,1.8218533048,-1.6985297846 H,0,1.241323652,1.4506759476,-0.1613348037 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1402 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0738 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0763 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1409 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0763 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0738 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4212 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6304 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.862 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0623 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3933 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6735 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.7205 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.417 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4063 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4064 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6201 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.882 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 100.9966 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3759 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.7159 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4063 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.376 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 100.9965 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8819 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6202 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.7159 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.7205 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4063 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.417 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4213 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3931 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0624 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8621 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6302 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6735 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.6774 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 93.7932 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -175.9414 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -17.4708 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.5332 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -166.9962 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0007 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 120.1468 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.371 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.3725 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.4814 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0008 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -120.1452 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0008 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.483 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.6692 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 175.836 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -34.5185 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -93.8036 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 17.3632 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 167.0087 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0007 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -120.1585 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 124.3275 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -124.3261 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 115.5147 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0007 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 120.16 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0008 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -115.5132 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.6699 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 93.8029 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 34.518 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -167.0092 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -175.8365 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -17.3637 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.6767 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -34.5338 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 175.9408 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -93.7939 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 166.9956 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 17.4702 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 1.166027 5.193530 -1.848439 2 6 0 0.892098 4.819889 -0.547022 3 6 0 0.078000 3.742234 -0.256808 4 6 0 1.169167 2.072333 -1.034039 5 6 0 2.309765 2.650327 -1.556797 6 6 0 2.256852 3.524181 -2.625400 7 1 0 1.854901 5.995466 -2.036746 8 1 0 1.580158 5.140674 0.215988 9 1 0 3.177765 2.695723 -0.921951 10 1 0 1.519186 3.364460 -3.389828 11 1 0 3.155770 4.004683 -2.963296 12 1 0 0.401728 5.074544 -2.593894 13 1 0 -0.058647 3.440150 0.764637 14 1 0 -0.754329 3.531987 -0.902560 15 1 0 0.363138 1.821853 -1.698530 16 1 0 1.241324 1.450676 -0.161335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381424 0.000000 3 C 2.413162 1.381419 0.000000 4 C 3.225698 2.804107 2.140864 0.000000 5 C 2.803761 2.781443 2.804105 1.381419 0.000000 6 C 2.140162 2.803759 3.225704 2.413162 1.381424 7 H 1.073829 2.127968 3.376775 4.106900 3.409870 8 H 2.106219 1.076343 2.106098 3.338592 3.142757 9 H 3.338339 3.142757 3.338583 2.106097 1.076343 10 H 2.417870 3.254697 3.469227 2.709584 2.120142 11 H 2.572030 3.409861 4.106899 3.376774 2.127967 12 H 1.074250 2.120140 2.709579 3.469205 3.254690 13 H 3.376734 2.127920 1.073907 2.571708 3.409142 14 H 2.709830 2.120335 1.074230 2.418205 3.254846 15 H 3.469194 3.254840 2.418207 1.074231 2.120334 16 H 4.106208 3.409150 2.571706 1.073907 2.127920 6 7 8 9 10 6 C 0.000000 7 H 2.572028 0.000000 8 H 3.338330 2.425070 0.000000 9 H 2.106219 3.725727 3.134491 0.000000 10 H 1.074250 2.977537 4.020020 3.047705 0.000000 11 H 1.073829 2.552249 3.725705 2.425067 1.808376 12 H 2.417872 1.808376 3.047705 4.020020 2.192399 13 H 4.106208 4.247240 2.424557 3.724662 4.444644 14 H 3.469215 3.763401 3.047762 4.020084 3.373935 15 H 2.709827 4.445087 4.020085 3.047761 2.564483 16 H 3.376735 4.954671 3.724683 2.424559 3.763369 11 12 13 14 15 11 H 0.000000 12 H 2.977551 0.000000 13 H 4.954660 3.763365 0.000000 14 H 4.445104 2.564481 1.808854 0.000000 15 H 3.763399 3.373895 2.977243 2.192455 0.000000 16 H 4.247239 4.444625 2.550560 2.977230 1.808854 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 -1.070074 1.206593 -0.178124 2 6 0 -1.390721 0.000022 0.413233 3 6 0 -1.070439 -1.206569 -0.178270 4 6 0 1.070425 -1.206578 -0.178282 5 6 0 1.390721 0.000003 0.413232 6 6 0 1.070088 1.206584 -0.178113 7 1 0 -1.276115 2.123677 0.341117 8 1 0 -1.567246 -0.000119 1.475002 9 1 0 1.567246 -0.000150 1.475001 10 1 0 1.096211 1.282182 -1.249380 11 1 0 1.276134 2.123659 0.341144 12 1 0 -1.096187 1.282176 -1.249394 13 1 0 -1.275289 -2.123562 0.341765 14 1 0 -1.096239 -1.282305 -1.249517 15 1 0 1.096215 -1.282300 -1.249530 16 1 0 1.275270 -2.123580 0.341740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344160 3.7568613 2.3788760 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8063856904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess 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. Keep R1 ints in memory in canonical form, NReq=4724695. 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. SCF Done: E(RHF) = -231.602801154 A.U. after 1 cycles NFock= 1 Conv=0.20D-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=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 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 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.26D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.95D-05 9.99D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.63D-07 1.78D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.46D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.45D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.63D-12 6.26D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.33D-13 1.91D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 62.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -11.16956 -11.16900 -11.16866 -11.16838 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09233 -1.03913 -0.94471 -0.87863 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66472 -0.62742 -0.61209 Alpha occ. eigenvalues -- -0.56355 -0.54072 -0.52279 -0.50453 -0.48511 Alpha occ. eigenvalues -- -0.47656 -0.31339 -0.29231 Alpha virt. eigenvalues -- 0.14570 0.17051 0.26430 0.28751 0.30568 Alpha virt. eigenvalues -- 0.31832 0.34068 0.35693 0.37648 0.38683 Alpha virt. eigenvalues -- 0.38924 0.42528 0.43044 0.48101 0.53550 Alpha virt. eigenvalues -- 0.59310 0.63312 0.84096 0.87188 0.96795 Alpha virt. eigenvalues -- 0.96900 0.98647 1.00459 1.01018 1.07052 Alpha virt. eigenvalues -- 1.08290 1.09474 1.12985 1.16181 1.18643 Alpha virt. eigenvalues -- 1.25684 1.25778 1.31753 1.32573 1.32654 Alpha virt. eigenvalues -- 1.36849 1.37299 1.37352 1.40824 1.41320 Alpha virt. eigenvalues -- 1.43875 1.46685 1.47394 1.61225 1.78492 Alpha virt. eigenvalues -- 1.84843 1.86619 1.97387 2.10979 2.63452 Alpha virt. eigenvalues -- 2.69459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341822 0.439013 -0.105660 -0.020041 -0.032912 0.081636 2 C 0.439013 5.281347 0.439409 -0.032858 -0.085621 -0.032912 3 C -0.105660 0.439409 5.341850 0.081090 -0.032858 -0.020041 4 C -0.020041 -0.032858 0.081090 5.341849 0.439409 -0.105660 5 C -0.032912 -0.085621 -0.032858 0.439409 5.281347 0.439013 6 C 0.081636 -0.032912 -0.020041 -0.105660 0.439013 5.341822 7 H 0.392451 -0.044241 0.003247 0.000121 0.000417 -0.009515 8 H -0.043562 0.407777 -0.043574 0.000476 -0.000291 0.000474 9 H 0.000474 -0.000291 0.000476 -0.043574 0.407777 -0.043562 10 H -0.016276 -0.000074 0.000333 0.000908 -0.054270 0.395116 11 H -0.009515 0.000417 0.000121 0.003247 -0.044241 0.392451 12 H 0.395116 -0.054270 0.000908 0.000333 -0.000074 -0.016276 13 H 0.003247 -0.044277 0.392454 -0.009501 0.000419 0.000121 14 H 0.000913 -0.054238 0.395137 -0.016234 -0.000078 0.000331 15 H 0.000331 -0.000078 -0.016234 0.395137 -0.054238 0.000913 16 H 0.000121 0.000419 -0.009501 0.392454 -0.044277 0.003247 7 8 9 10 11 12 1 C 0.392451 -0.043562 0.000474 -0.016276 -0.009515 0.395116 2 C -0.044241 0.407777 -0.000291 -0.000074 0.000417 -0.054270 3 C 0.003247 -0.043574 0.000476 0.000333 0.000121 0.000908 4 C 0.000121 0.000476 -0.043574 0.000908 0.003247 0.000333 5 C 0.000417 -0.000291 0.407777 -0.054270 -0.044241 -0.000074 6 C -0.009515 0.000474 -0.043562 0.395116 0.392451 -0.016276 7 H 0.468397 -0.002379 -0.000007 0.000227 -0.000077 -0.023504 8 H -0.002379 0.469994 0.000041 -0.000006 -0.000007 0.002379 9 H -0.000007 0.000041 0.469994 0.002379 -0.002379 -0.000006 10 H 0.000227 -0.000006 0.002379 0.477515 -0.023504 -0.001572 11 H -0.000077 -0.000007 -0.002379 -0.023504 0.468397 0.000227 12 H -0.023504 0.002379 -0.000006 -0.001572 0.000227 0.477516 13 H -0.000059 -0.002377 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002377 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002377 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002377 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000913 0.000331 0.000121 2 C -0.044277 -0.054238 -0.000078 0.000419 3 C 0.392454 0.395137 -0.016234 -0.009501 4 C -0.009501 -0.016234 0.395137 0.392454 5 C 0.000419 -0.000078 -0.054238 -0.044277 6 C 0.000121 0.000331 0.000913 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002377 0.002377 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002377 -0.002377 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468351 -0.023464 0.000225 -0.000079 14 H -0.023464 0.477345 -0.001570 0.000225 15 H 0.000225 -0.001570 0.477345 -0.023464 16 H -0.000079 0.000225 -0.023464 0.468351 Mulliken charges: 1 1 C -0.427157 2 C -0.219522 3 C -0.427157 4 C -0.427156 5 C -0.219522 6 C -0.427157 7 H 0.214958 8 H 0.208690 9 H 0.208690 10 H 0.217586 11 H 0.214958 12 H 0.217585 13 H 0.214980 14 H 0.217622 15 H 0.217621 16 H 0.214980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005386 2 C -0.010831 3 C 0.005445 4 C 0.005445 5 C -0.010831 6 C 0.005386 APT charges: 1 1 C 0.064577 2 C -0.168694 3 C 0.064229 4 C 0.064231 5 C -0.168694 6 C 0.064575 7 H 0.004762 8 H 0.022800 9 H 0.022800 10 H 0.003604 11 H 0.004762 12 H 0.003604 13 H 0.004943 14 H 0.003779 15 H 0.003779 16 H 0.004944 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072943 2 C -0.145894 3 C 0.072951 4 C 0.072953 5 C -0.145894 6 C 0.072941 Electronic spatial extent (au): = 587.9804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= -0.1580 Tot= 0.1580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8301 YY= -35.7111 ZZ= -36.1440 XY= 0.0000 XZ= 0.0000 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9350 YY= 3.1840 ZZ= 2.7510 XY= 0.0000 XZ= 0.0000 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0023 ZZZ= -1.4156 XYY= 0.0000 XXY= 0.0136 XXZ= 2.2452 XZZ= 0.0000 YZZ= -0.0054 YYZ= 1.4242 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.4724 YYYY= -307.8876 ZZZZ= -89.1027 XXXY= 0.0003 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= -0.0119 ZZZX= 0.0000 ZZZY= 0.0014 XXYY= -116.5596 XXZZ= -76.0378 YYZZ= -68.2128 XXYZ= 0.0005 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.288063856904D+02 E-N=-9.959574957013D+02 KE= 2.312134917187D+02 Exact polarizability: 63.786 0.000 74.237 0.000 0.006 50.334 Approx polarizability: 59.611 0.000 74.158 0.000 0.013 47.590 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 --- -839.1802 -9.2984 -0.0003 0.0007 0.0009 4.5924 Low frequencies --- 6.3001 154.7768 381.3735 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2415508 1.1528962 0.3270283 Diagonal vibrational hyperpolarizability: -0.0000087 0.0671385 0.4713309 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 -- -839.1802 154.7766 381.3735 Red. masses -- 8.4512 2.2246 5.3882 Frc consts -- 3.5066 0.0314 0.4617 IR Inten -- 1.6211 0.0000 0.0612 Raman Activ -- 26.8942 0.1943 42.1450 Depolar (P) -- 0.7500 0.7500 0.1874 Depolar (U) -- 0.8571 0.8571 0.3156 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 0.28 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 -0.28 -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 -- 395.1470 441.6180 458.8156 Red. masses -- 4.5459 2.1414 2.1560 Frc consts -- 0.4182 0.2461 0.2674 IR Inten -- 0.0001 12.2435 0.0026 Raman Activ -- 21.1009 18.1389 1.7943 Depolar (P) -- 0.7500 0.7500 0.1140 Depolar (U) -- 0.8571 0.8571 0.2047 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 -0.05 -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 0.01 -0.09 -0.07 0.05 -0.05 4 6 0.21 -0.16 -0.04 -0.08 -0.01 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 -0.14 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 -0.17 0.04 -0.24 0.06 0.09 0.18 -0.20 -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 -0.14 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 0.20 -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 -- 459.2612 493.6854 858.1082 Red. masses -- 1.7175 1.8146 1.4366 Frc consts -- 0.2134 0.2606 0.6233 IR Inten -- 2.7006 0.0415 0.1363 Raman Activ -- 0.6897 8.2227 5.1568 Depolar (P) -- 0.7500 0.1975 0.7301 Depolar (U) -- 0.8571 0.3299 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.03 -0.05 0.09 0.02 0.00 0.04 0.01 2 6 -0.03 0.00 0.12 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.02 0.09 -0.03 -0.05 -0.09 0.02 0.00 -0.03 0.02 4 6 0.02 -0.09 0.03 0.05 -0.09 0.02 0.00 -0.03 0.02 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 0.09 0.02 0.00 0.04 0.01 7 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 -0.39 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 0.39 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 -0.37 -0.03 -0.12 14 1 0.09 0.36 -0.05 -0.12 -0.32 0.04 0.22 0.08 0.01 15 1 0.09 -0.36 0.05 0.12 -0.32 0.04 -0.22 0.08 0.01 16 1 -0.03 0.04 0.28 -0.01 0.03 0.25 0.37 -0.03 -0.12 10 11 12 A A A Frequencies -- 865.1465 871.8038 885.9529 Red. masses -- 1.2608 1.4580 1.0877 Frc consts -- 0.5560 0.6529 0.5030 IR Inten -- 15.5683 71.6063 7.5958 Raman Activ -- 1.1107 6.2737 0.6543 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 -0.04 -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 -0.04 -0.03 -0.03 -0.02 -0.01 0.02 0.03 7 1 -0.28 -0.06 0.05 -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 0.38 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 11 1 0.28 -0.06 0.05 -0.38 0.01 0.04 0.37 0.07 -0.20 12 1 -0.38 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.01 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 -0.18 -0.18 -0.01 15 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.01 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 -- 981.0920 1085.1301 1105.8262 Red. masses -- 1.2295 1.0425 1.8280 Frc consts -- 0.6973 0.7232 1.3171 IR Inten -- 0.0001 0.0000 2.6647 Raman Activ -- 0.7700 3.8168 7.1440 Depolar (P) -- 0.7500 0.7500 0.0488 Depolar (U) -- 0.8571 0.8571 0.0930 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 -- 1119.2687 1131.1177 1160.6004 Red. masses -- 1.0767 1.9136 1.2587 Frc consts -- 0.7947 1.4425 0.9990 IR Inten -- 0.2055 26.5059 0.1563 Raman Activ -- 0.0002 0.1114 19.2624 Depolar (P) -- 0.6063 0.7500 0.3195 Depolar (U) -- 0.7549 0.8571 0.4842 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 -- 1162.5629 1188.0526 1197.9805 Red. masses -- 1.2205 1.2192 1.2364 Frc consts -- 0.9719 1.0139 1.0455 IR Inten -- 31.6229 0.0001 0.0029 Raman Activ -- 2.9760 5.4402 6.9436 Depolar (P) -- 0.7500 0.1511 0.7500 Depolar (U) -- 0.8571 0.2626 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 -0.06 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 -0.06 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 0.06 0.02 -0.33 0.05 -0.04 14 1 0.09 0.02 0.03 0.38 0.02 0.03 -0.37 0.02 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 -0.37 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.06 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.2809 1396.9213 1402.9591 Red. masses -- 1.2708 1.4495 2.0923 Frc consts -- 1.1113 1.6665 2.4264 IR Inten -- 20.3532 3.5450 2.1120 Raman Activ -- 3.2386 7.0192 2.6214 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 -0.14 0.05 -0.10 -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 -0.19 0.05 -0.06 0.41 -0.07 11 1 -0.14 -0.05 0.10 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 -0.44 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 15 1 -0.44 -0.06 0.01 -0.23 -0.20 -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 -- 1417.5341 1424.0758 1583.2237 Red. masses -- 1.8754 1.3464 1.3342 Frc consts -- 2.2203 1.6088 1.9704 IR Inten -- 0.1062 0.0000 10.3989 Raman Activ -- 9.9103 8.8835 0.0175 Depolar (P) -- 0.0508 0.7500 0.7488 Depolar (U) -- 0.0967 0.8571 0.8564 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 0.05 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 -0.06 -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 -0.19 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 0.19 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 -- 1599.8291 1671.3959 1686.9916 Red. masses -- 1.1977 1.2692 1.3654 Frc consts -- 1.8062 2.0891 2.2894 IR Inten -- 0.0000 0.5785 4.0800 Raman Activ -- 9.2960 3.5247 17.1807 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 0.01 0.01 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.01 -0.07 -0.02 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.01 0.09 0.04 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.01 0.09 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 -0.01 -0.07 -0.02 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.01 0.01 7 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.05 0.06 -0.06 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.17 -0.03 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.17 -0.03 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.02 0.00 0.01 11 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.05 0.06 -0.06 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.02 0.00 0.01 13 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.03 -0.17 -0.43 14 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.11 -0.46 0.08 15 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.11 -0.46 0.08 16 1 0.03 0.19 0.30 0.03 0.16 0.33 0.03 -0.17 -0.43 31 32 33 A A A Frequencies -- 1687.1759 1747.7388 3302.2802 Red. masses -- 1.3565 2.8582 1.0708 Frc consts -- 2.2750 5.1439 6.8798 IR Inten -- 4.3710 0.0000 0.4216 Raman Activ -- 16.7974 22.3280 20.8722 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 -0.01 0.09 -0.04 0.02 0.12 -0.03 0.00 -0.02 0.00 2 6 -0.01 -0.07 0.02 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 0.02 0.01 -0.01 -0.02 0.12 0.03 0.00 0.02 0.01 4 6 -0.02 0.01 -0.01 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.01 -0.07 0.02 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.01 0.09 -0.04 0.02 -0.12 0.03 0.00 0.02 0.00 7 1 0.03 -0.17 0.43 0.01 0.00 0.20 -0.04 0.17 0.10 8 1 0.00 0.16 0.03 0.00 0.38 0.00 0.09 0.00 -0.53 9 1 0.00 0.16 0.03 0.00 -0.38 0.00 0.09 0.00 0.53 10 1 -0.11 -0.46 -0.08 0.01 0.30 0.08 0.00 -0.01 0.13 11 1 -0.03 -0.17 0.43 0.01 0.00 -0.20 -0.04 -0.17 -0.10 12 1 0.11 -0.46 -0.08 0.01 -0.30 -0.08 0.00 0.01 -0.13 13 1 -0.05 0.07 0.07 -0.01 0.00 -0.20 -0.05 -0.25 0.15 14 1 -0.01 0.02 -0.01 -0.01 -0.30 0.08 0.00 -0.01 -0.24 15 1 0.01 0.02 -0.01 -0.01 0.30 -0.08 0.00 0.01 0.24 16 1 0.05 0.07 0.07 -0.01 0.00 0.20 -0.05 0.25 -0.15 34 35 36 A A A Frequencies -- 3303.1283 3307.5554 3309.1361 Red. masses -- 1.0593 1.0817 1.0752 Frc consts -- 6.8095 6.9721 6.9372 IR Inten -- 0.0216 27.5597 31.1313 Raman Activ -- 26.6474 77.8005 2.0575 Depolar (P) -- 0.7500 0.6966 0.7500 Depolar (U) -- 0.8571 0.8212 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 0.01 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 -0.01 -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 -0.06 0.28 0.17 0.03 -0.15 -0.09 -0.03 0.17 0.10 8 1 0.01 0.00 -0.08 -0.11 0.00 0.64 -0.07 0.00 0.41 9 1 0.01 0.00 0.08 0.11 0.00 0.64 -0.07 0.00 -0.41 10 1 0.00 -0.02 0.41 0.00 0.00 0.06 0.00 -0.02 0.36 11 1 -0.06 -0.28 -0.17 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 12 1 0.00 0.02 -0.41 0.00 0.00 0.06 0.00 0.02 -0.36 13 1 0.05 0.23 -0.14 0.03 0.15 -0.09 -0.03 -0.17 0.10 14 1 0.00 0.02 0.36 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.36 0.00 0.00 0.06 0.00 0.02 0.35 16 1 0.05 -0.23 0.14 -0.03 0.15 -0.09 -0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.7913 3324.8851 3380.2297 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8469 6.9318 7.5062 IR Inten -- 30.8170 1.2132 0.0008 Raman Activ -- 0.4000 361.0330 23.5494 Depolar (P) -- 0.4086 0.0787 0.7500 Depolar (U) -- 0.5801 0.1459 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 0.28 0.17 0.06 -0.27 -0.16 0.07 -0.33 -0.18 8 1 0.00 0.00 -0.01 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 0.02 -0.36 0.00 -0.02 0.37 0.00 -0.02 0.29 11 1 0.06 0.28 0.17 -0.06 -0.27 -0.16 0.07 0.33 0.18 12 1 0.00 0.02 -0.36 0.00 -0.02 0.37 0.00 0.02 -0.29 13 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.35 0.19 14 1 0.00 0.02 0.37 0.00 0.02 0.35 0.00 0.03 0.31 15 1 0.00 0.02 0.37 0.00 0.02 0.35 0.00 -0.03 -0.31 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 -0.07 0.35 -0.19 40 41 42 A A A Frequencies -- 3384.3166 3397.2323 3404.0245 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5228 7.5748 7.6047 IR Inten -- 1.6183 12.6570 40.0210 Raman Activ -- 35.9963 92.4583 97.9536 Depolar (P) -- 0.7500 0.7500 0.6001 Depolar (U) -- 0.8571 0.8571 0.7500 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 0.00 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.00 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 -0.34 -0.19 -0.07 0.31 0.17 0.07 -0.31 -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 0.31 0.00 -0.03 0.33 0.00 0.03 -0.34 11 1 0.07 0.34 0.19 0.07 0.31 0.17 -0.07 -0.31 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.33 0.00 0.03 -0.34 13 1 0.07 0.32 -0.18 0.07 0.32 -0.18 0.06 0.30 -0.17 14 1 0.00 -0.03 -0.29 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.29 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.32 0.18 -0.07 0.32 -0.18 -0.06 0.30 -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 -- 398.00962 480.38537 758.65290 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00003 Z 0.00000 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21762 0.18030 0.11417 Rotational constants (GHZ): 4.53442 3.75686 2.37888 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.4 (Joules/Mol) 95.30101 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.69 548.71 568.53 635.39 660.13 (Kelvin) 660.77 710.30 1234.62 1244.75 1254.33 1274.69 1411.57 1561.26 1591.04 1610.38 1627.42 1669.84 1672.67 1709.34 1723.62 1752.83 2009.86 2018.54 2039.51 2048.92 2277.90 2301.79 2404.76 2427.20 2427.47 2514.60 4751.24 4752.46 4758.83 4761.10 4773.56 4783.76 4863.39 4869.27 4887.85 4897.63 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123022 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445297 Sum of electronic and thermal Enthalpies= -231.444353 Sum of electronic and thermal Free Energies= -231.479779 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.568 74.560 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 97.058 15.607 8.956 Vibration 1 0.620 1.897 2.613 Vibration 2 0.751 1.510 1.034 Vibration 3 0.762 1.481 0.981 Vibration 4 0.801 1.379 0.822 Vibration 5 0.817 1.341 0.770 Vibration 6 0.817 1.340 0.768 Vibration 7 0.849 1.264 0.674 Q Log10(Q) Ln(Q) Total Bot 0.259312D-56 -56.586177 -130.294488 Total V=0 0.186150D+14 13.269863 30.554990 Vib (Bot) 0.650753D-69 -69.186584 -159.307997 Vib (Bot) 1 0.130824D+01 0.116688 0.268685 Vib (Bot) 2 0.473635D+00 -0.324556 -0.747318 Vib (Bot) 3 0.452660D+00 -0.344228 -0.792614 Vib (Bot) 4 0.390945D+00 -0.407884 -0.939189 Vib (Bot) 5 0.371074D+00 -0.430539 -0.991354 Vib (Bot) 6 0.370578D+00 -0.431121 -0.992692 Vib (Bot) 7 0.334772D+00 -0.475251 -1.094306 Vib (V=0) 0.467150D+01 0.669456 1.541480 Vib (V=0) 1 0.190054D+01 0.278876 0.642136 Vib (V=0) 2 0.118872D+01 0.075078 0.172874 Vib (V=0) 3 0.117446D+01 0.069840 0.160811 Vib (V=0) 4 0.113470D+01 0.054879 0.126364 Vib (V=0) 5 0.112265D+01 0.050245 0.115694 Vib (V=0) 6 0.112236D+01 0.050131 0.115431 Vib (V=0) 7 0.110172D+01 0.042073 0.096876 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136336D+06 5.134610 11.822876 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065196 -0.000082729 -0.000215927 2 6 0.000253914 -0.000358282 0.000119639 3 6 0.000030220 0.000058564 -0.000057872 4 6 0.000039685 0.000044034 -0.000064656 5 6 -0.000118569 0.000211891 0.000384977 6 6 -0.000176998 0.000088457 -0.000136259 7 1 0.000045203 0.000071209 -0.000007106 8 1 -0.000009319 0.000074267 0.000045134 9 1 0.000071269 -0.000049072 -0.000012277 10 1 -0.000017259 -0.000009536 0.000003023 11 1 0.000075689 0.000024477 -0.000028997 12 1 -0.000014723 -0.000013229 0.000001176 13 1 -0.000097500 0.000036646 0.000009988 14 1 -0.000000098 -0.000004509 0.000003469 15 1 -0.000002363 -0.000001165 0.000005114 16 1 -0.000013955 -0.000091022 -0.000049426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384977 RMS 0.000111568 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000215934 RMS 0.000051610 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07784 0.00293 0.00914 0.01566 0.01653 Eigenvalues --- 0.01703 0.03080 0.03118 0.03761 0.03993 Eigenvalues --- 0.04918 0.04998 0.05480 0.05883 0.06445 Eigenvalues --- 0.06453 0.06623 0.06646 0.06899 0.07539 Eigenvalues --- 0.08504 0.08741 0.10140 0.13074 0.13195 Eigenvalues --- 0.14249 0.16306 0.22079 0.38568 0.38616 Eigenvalues --- 0.38968 0.39093 0.39278 0.39618 0.39778 Eigenvalues --- 0.39817 0.39892 0.40190 0.40274 0.48027 Eigenvalues --- 0.48526 0.57775 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 -0.55545 0.55496 0.14986 0.14986 -0.14981 R10 D21 D34 D41 D6 1 -0.14981 0.11763 -0.11763 -0.11756 0.11756 Angle between quadratic step and forces= 45.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082923 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.00015 0.00000 0.00004 0.00004 2.61055 R2 4.04432 -0.00022 0.00000 -0.00034 -0.00034 4.04398 R3 2.02924 0.00008 0.00000 0.00020 0.00020 2.02944 R4 2.03004 0.00001 0.00000 0.00000 0.00000 2.03003 R5 2.61050 -0.00006 0.00000 0.00005 0.00005 2.61055 R6 2.03399 0.00005 0.00000 0.00005 0.00005 2.03404 R7 4.04565 -0.00006 0.00000 -0.00167 -0.00167 4.04398 R8 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 R9 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R10 2.61050 -0.00006 0.00000 0.00005 0.00005 2.61055 R11 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R12 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 R13 2.61051 0.00015 0.00000 0.00004 0.00004 2.61055 R14 2.03399 0.00005 0.00000 0.00005 0.00005 2.03404 R15 2.03004 0.00001 0.00000 0.00000 0.00000 2.03003 R16 2.02924 0.00008 0.00000 0.00020 0.00020 2.02944 A1 1.80504 -0.00002 0.00000 -0.00062 -0.00062 1.80442 A2 2.08794 0.00000 0.00000 0.00016 0.00016 2.08810 A3 2.07453 -0.00001 0.00000 -0.00015 -0.00015 2.07439 A4 1.76387 -0.00001 0.00000 0.00019 0.00019 1.76406 A5 1.59511 0.00003 0.00000 0.00001 0.00001 1.59513 A6 2.00143 0.00000 0.00000 0.00022 0.00022 2.00165 A7 2.12442 -0.00005 0.00000 -0.00063 -0.00063 2.12379 A8 2.04931 0.00003 0.00000 0.00058 0.00058 2.04990 A9 2.04913 0.00005 0.00000 0.00077 0.00077 2.04990 A10 1.80478 -0.00003 0.00000 -0.00036 -0.00036 1.80442 A11 2.08776 0.00002 0.00000 0.00033 0.00033 2.08810 A12 2.07488 -0.00001 0.00000 -0.00050 -0.00050 2.07439 A13 1.76272 0.00004 0.00000 0.00134 0.00134 1.76406 A14 1.59481 0.00003 0.00000 0.00032 0.00032 1.59513 A15 2.00217 -0.00002 0.00000 -0.00052 -0.00052 2.00165 A16 1.80478 -0.00003 0.00000 -0.00036 -0.00036 1.80442 A17 1.59481 0.00003 0.00000 0.00031 0.00031 1.59513 A18 1.76272 0.00004 0.00000 0.00134 0.00134 1.76406 A19 2.07488 -0.00001 0.00000 -0.00050 -0.00050 2.07439 A20 2.08777 0.00002 0.00000 0.00033 0.00033 2.08810 A21 2.00217 -0.00002 0.00000 -0.00052 -0.00052 2.00165 A22 2.12442 -0.00005 0.00000 -0.00063 -0.00064 2.12379 A23 2.04913 0.00005 0.00000 0.00077 0.00077 2.04990 A24 2.04931 0.00003 0.00000 0.00058 0.00058 2.04990 A25 1.80504 -0.00002 0.00000 -0.00063 -0.00063 1.80442 A26 1.59511 0.00003 0.00000 0.00002 0.00002 1.59513 A27 1.76387 -0.00001 0.00000 0.00019 0.00019 1.76406 A28 2.07454 -0.00001 0.00000 -0.00015 -0.00015 2.07438 A29 2.08794 0.00000 0.00000 0.00016 0.00016 2.08810 A30 2.00143 0.00000 0.00000 0.00022 0.00022 2.00165 D1 -1.12883 -0.00009 0.00000 -0.00132 -0.00132 -1.13015 D2 1.63700 0.00001 0.00000 0.00100 0.00100 1.63800 D3 -3.07076 -0.00007 0.00000 -0.00119 -0.00119 -3.07195 D4 -0.30492 0.00003 0.00000 0.00113 0.00113 -0.30379 D5 0.60272 -0.00007 0.00000 -0.00172 -0.00172 0.60099 D6 -2.91463 0.00003 0.00000 0.00060 0.00060 -2.91404 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.09696 0.00000 0.00000 -0.00027 -0.00027 2.09669 D9 -2.17068 0.00001 0.00000 -0.00002 -0.00002 -2.17070 D10 2.17071 -0.00001 0.00000 -0.00001 -0.00001 2.17070 D11 -2.01553 -0.00001 0.00000 -0.00027 -0.00027 -2.01580 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -2.09693 0.00000 0.00000 0.00024 0.00024 -2.09669 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 2.01556 0.00001 0.00000 0.00024 0.00024 2.01580 D16 1.12869 0.00008 0.00000 0.00146 0.00146 1.13015 D17 3.06892 0.00011 0.00000 0.00303 0.00303 3.07195 D18 -0.60246 0.00007 0.00000 0.00147 0.00147 -0.60099 D19 -1.63718 -0.00002 0.00000 -0.00082 -0.00082 -1.63800 D20 0.30305 0.00001 0.00000 0.00075 0.00075 0.30379 D21 2.91485 -0.00003 0.00000 -0.00082 -0.00082 2.91404 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 -2.09716 0.00001 0.00000 0.00047 0.00047 -2.09669 D24 2.16992 0.00002 0.00000 0.00077 0.00077 2.17070 D25 -2.16990 -0.00002 0.00000 -0.00080 -0.00080 -2.17070 D26 2.01611 -0.00001 0.00000 -0.00031 -0.00031 2.01580 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 2.09719 -0.00001 0.00000 -0.00050 -0.00050 2.09669 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -2.01609 0.00001 0.00000 0.00029 0.00029 -2.01580 D31 -1.12870 -0.00008 0.00000 -0.00145 -0.00145 -1.13015 D32 1.63717 0.00002 0.00000 0.00083 0.00083 1.63800 D33 0.60245 -0.00007 0.00000 -0.00146 -0.00146 0.60099 D34 -2.91486 0.00003 0.00000 0.00083 0.00083 -2.91404 D35 -3.06893 -0.00011 0.00000 -0.00302 -0.00302 -3.07195 D36 -0.30305 -0.00001 0.00000 -0.00074 -0.00074 -0.30379 D37 1.12882 0.00009 0.00000 0.00133 0.00133 1.13015 D38 -0.60273 0.00007 0.00000 0.00174 0.00174 -0.60099 D39 3.07075 0.00007 0.00000 0.00120 0.00120 3.07195 D40 -1.63701 -0.00001 0.00000 -0.00099 -0.00099 -1.63800 D41 2.91462 -0.00003 0.00000 -0.00059 -0.00058 2.91404 D42 0.30491 -0.00003 0.00000 -0.00112 -0.00112 0.30379 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 19:51:40 2013.